data_r5a5ssf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a5s 
_cell.length_a      39.3900 
_cell.length_b      49.3900 
_cell.length_c      59.2299 
_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   0.97625 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.363 
_diffrn_reflns.pdbx_d_res_low    37.932 
_diffrn_reflns.limit_h_max       28 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       36 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       43 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            25320 
_diffrn_reflns.pdbx_number_obs   24702 
# 
_entry.id   5a5s 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a5s 
_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+1/2,  -Z' 
3 '-X,  Y+1/2,  -Z+1/2' 
4 '-X+1/2,  -Y,  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   52.720   3.2358  1248.22  150.170   0.0000   0.0000  1248.22  150.170   52.720   3.2358   52.720   3.2358 0.000000 0.000000 
1 1 1    0    0    4 o  226.523   6.8720 22945.56  1376.43 22898.30  1947.99 22992.68  1945.15  226.286   9.7359  226.760   9.7009 0.000000 0.000000 
1 1 1    0    0    6 o   13.357   2.1453   90.436   22.135  101.396   31.933   80.299   30.710   14.358   2.8134   12.357   3.2394 0.000000 0.000000 
1 1 1    0    0    8 o  562.114   16.908 142665.80  8386.92 132452.41 11863.93 152868.80 11857.87  541.547   24.790  582.682   23.000 0.000000 0.000000 
1 1 1    0    0   10 o   55.475   2.3950  1386.49  116.545  1299.89  168.085  1466.68  161.738   53.750   3.5576   57.200   3.2075 0.000000 0.000000 
1 1 1    0    0   12 o  714.631   30.127 230614.00 19040.07 230614.00 19040.07   0.0000   0.0000  714.631   30.127  714.631   30.127 0.000000 0.000000 
1 1 1    0    0   14 o  192.486   8.3225 16553.45  1416.40   0.0000   0.0000 16553.45  1416.40  192.486   8.3225  192.486   8.3225 0.000000 0.000000 
1 1 1    0    0   16 o  197.488   8.5255 17429.30  1488.68   0.0000   0.0000 17429.30  1488.68  197.488   8.5255  197.488   8.5255 0.000000 0.000000 
1 1 1    0    0   18 o  280.980   11.918 35326.93  2961.42   0.0000   0.0000 35326.93  2961.42  280.980   11.918  280.980   11.918 0.000000 0.000000 
1 1 1    0    0   20 o   47.913   2.5278  1071.72  102.072  817.256  151.457  1283.47  138.161   42.303   4.1219   53.522   2.9272 0.000000 0.000000 
1 1 1    0    0   22 o  190.943   5.8722 16318.56  991.186 16688.57  1413.29 15960.39  1390.49  193.090   8.2776  188.797   8.3314 0.000000 0.000000 
1 1 1    0    0   24 o  136.000   4.5213  8319.93  540.506  7562.64  775.921  9033.82  753.361  129.851   6.7716  142.150   5.9928 0.000000 0.000000 
1 1 1    0    0   26 o  298.768   12.836 40216.89  3391.04 40216.89  3391.04   0.0000   0.0000  298.768   12.836  298.768   12.836 0.000000 0.000000 
1 1 1    0    0   28 o   11.729   3.1588   72.912   29.232  113.805   54.487   56.386   34.639   14.014   4.8546   9.4450   4.0430 0.000000 0.000000 
1 1 1    0    0   30 o  358.063   15.399 58562.13  4875.26   0.0000   0.0000 58562.13  4875.26  358.063   15.399  358.063   15.399 0.000000 0.000000 
1 1 1    0    0   32 o  126.879   4.2541  7250.23  475.669  6957.78  687.396  7518.94  658.903  124.338   6.2624  129.420   5.7597 0.000000 0.000000 
1 1 1    0    0   34 o   67.972   4.1600  2082.29  248.923  2082.29  248.923   0.0000   0.0000   67.972   4.1600   67.972   4.1600 0.000000 0.000000 
1 1 1    0    0   36 o   59.968   2.5807  1605.05  135.523  1838.21  202.705  1416.58  182.242   63.924   3.5972   56.012   3.7013 0.000000 0.000000 
1 1 1    0    0   38 o   73.925   4.3387  2468.34  282.554  2468.34  282.554   0.0000   0.0000   73.925   4.3387   73.925   4.3387 0.000000 0.000000 
1 1 1    0    0   40 o   15.561   3.5156  143.096   43.891  111.549   69.299  164.227   56.717   13.174   5.7242   17.948   4.0830 0.000000 0.000000 
1 1 1    0    0   42 o   45.960   3.3200  959.791  133.863   0.0000   0.0000  959.791  133.863   45.960   3.3200   45.960   3.3200 0.000000 0.000000 
1 1 1    0    1    1 o  230.664   10.012 23880.43  2041.83   0.0000   0.0000 23880.43  2041.83  230.664   10.012  230.664   10.012 -0.000000 0.000000 
1 1 1    0    1    2 o   28.538   3.0826  374.247   75.805   0.0000   0.0000  374.247   75.805   28.538   3.0826   28.538   3.0826 -0.000000 0.000000 
1 1 1    0    1    3 o   30.249   1.7112  405.435   41.262  393.474   48.875  435.110   76.985   29.590   1.8775   30.908   2.8615 -0.000000 0.000000 
1 1 1    0    1    4 o   82.980   2.6312  3067.86  179.596  3052.52  217.239  3101.00  319.218   82.748   2.9652   83.211   4.3475 -0.000000 0.000000 
1 1 1    0    1    5 o  198.554   4.2625 17572.81  749.595 16977.63  1060.20 18167.73  1059.97  195.169   6.1315  201.939   5.9229 -0.000000 0.000000 
1 1 1    0    1    6 o   32.466   1.3809  473.086   39.478  474.976   55.731  471.183   55.931   32.533   1.9451   32.399   1.9606 -0.000000 0.000000 
1 1 1    0    1    7 o  104.090   2.4664  4829.71  227.256  5013.56  321.731  4646.63  321.048  106.081   3.4237  102.098   3.5511 -0.000000 0.000000 
1 1 1    0    1    8 o   38.840   1.4422  676.308   49.313  626.144   69.723  726.521   69.756   37.372   2.1166   40.308   1.9596 -0.000000 0.000000 
1 1 1    0    1    9 o   64.832   1.8143  1876.32  103.992  1963.13  147.234  1789.91  146.899   66.344   2.5075   63.321   2.6229 -0.000000 0.000000 
1 1 1    0    1   10 o   9.0126   1.9672   43.065   13.281   38.327   16.390   52.128   22.667   8.3373   2.5357   9.6879   3.0082 -0.000000 0.000000 
1 1 1    0    1   11 o   17.199   1.6520  133.583   22.880  122.817   28.083  154.836   39.458   16.262   2.0303   18.135   2.6066 -0.000000 0.000000 
1 1 1    0    1   12 o  136.255   3.8302  8310.61  432.013  8222.58  756.290  8353.25  526.336  135.582   6.3132  136.928   4.3388 -0.000000 0.000000 
1 1 1    0    1   13 o  350.515   10.543 55121.81  3266.75 53712.65  4626.88 56522.46  4612.91  345.971   15.127  355.059   14.689 -0.000000 0.000000 
1 1 1    0    1   14 o  476.044   14.274 102037.50  6006.42 105296.80  8488.30 98768.91  8500.43  483.813   19.834  468.276   20.533 -0.000000 0.000000 
1 1 1    0    1   15 o  120.757   3.3018  6381.18  337.210  6924.06  577.954  6100.98  415.208  124.515   5.2486  117.000   4.0073 -0.000000 0.000000 
1 1 1    0    1   16 f  200.235   5.2984 17932.55  886.028 17812.12  1527.54 17993.61  1087.70  199.534   8.6587  200.936   6.1090 -0.000000 0.000000 
1 1 1    0    1   17 o  496.467   14.812 111335.10  6501.96 108760.10  9191.62 113914.00  9198.70  490.593   21.190  502.341   20.702 -0.000000 0.000000 
1 1 1    0    1   18 o  117.893   3.4271  6319.92  334.304  6544.53  410.729  5879.07  575.425  121.200   3.8252  114.587   5.6874 -0.000000 0.000000 
1 1 1    0    1   19 o   10.854   2.0196   79.487   19.502  111.554   24.179   19.790   32.990   15.540   1.8173   6.1681   3.6074 -0.000000 0.000000 
1 1 1    0    1   20 o  133.382   3.0281  7930.85  357.789  7988.99  505.413  7872.44  506.569  133.876   4.2614  132.887   4.3033 -0.000000 0.000000 
1 1 1    0    1   21 o   19.294   1.5942  172.577   25.879  144.079   36.121  202.636   37.096   17.514   2.4625   21.074   2.0254 -0.000000 0.000000 
1 1 1    0    1   22 o  120.752   2.8146  6503.41  301.006  6594.67  424.959  6411.52  426.418  121.610   3.9448  119.894   4.0157 -0.000000 0.000000 
1 1 1    0    1   23 o  139.693   3.1381  8704.13  388.360  8702.09  548.478  8706.18  549.973  139.677   4.4324  139.708   4.4436 -0.000000 0.000000 
1 1 1    0    1   24 o   4.8757   2.1295   9.0819   16.002   12.232   17.860  -3.7350   36.025   4.6855   2.6915   5.0658   3.3008 -0.000000 0.000000 
1 1 1    0    1   25 o   24.779   2.0354  275.411   38.762  265.055   45.561  302.555   73.760   24.141   2.1655   25.416   3.4471 -0.000000 0.000000 
1 1 1    0    1   26 o  232.675   6.2922 24536.16  1212.52 23834.01  2109.30 24882.69  1481.83  229.601   10.395  235.748   7.0934 -0.000000 0.000000 
1 1 1    0    1   27 o   9.2731   2.5365   58.351   22.700   21.054   45.825   70.479   26.132   6.9020   4.1471   11.644   2.9220 -0.000000 0.000000 
1 1 1    0    1   28 o   70.640   1.9412  2227.85  121.332  2257.71  171.268  2197.77  171.911   71.121   2.7211   70.159   2.7693 -0.000000 0.000000 
1 1 1    0    1   29 o  165.668   4.4946 12299.38  624.047 12370.65  1070.76 12262.72  767.953  165.748   7.3078  165.588   5.2349 -0.000000 0.000000 
1 1 1    0    1   30 o   57.249   2.0855  1468.68  101.308  1470.88  168.006  1467.42  126.993   57.207   3.3333   57.291   2.5073 -0.000000 0.000000 
1 1 1    0    1   31 o  180.792   4.9126 14780.51  741.803 14826.51  911.433 14690.24  1276.72  181.719   5.6610  179.865   8.0304 -0.000000 0.000000 
1 1 1    0    1   32 o  227.103   6.1303 23675.43  1158.13 23951.19  1421.51 23131.05  1997.26  230.187   6.9692  224.019   10.087 -0.000000 0.000000 
1 1 1    0    1   33 o   46.708   1.6476  978.435   67.903  1008.58   95.578  947.714   96.487   47.450   2.2805   45.967   2.3785 -0.000000 0.000000 
1 1 1    0    1   34 o   67.510   2.7406  2046.59  162.563  2199.38  241.514  1920.03  219.812   69.810   3.9246   65.210   3.8264 -0.000000 0.000000 
1 1 1    0    1   35 o   85.756   3.1319  3309.30  236.443  3050.14  322.134  3611.99  348.141   82.099   4.4488   89.414   4.4094 -0.000000 0.000000 
1 1 1    0    1   36 o  104.957   3.2392  4977.25  279.836  4974.88  339.229  4982.31  495.065  105.259   3.6394  104.654   5.3595 -0.000000 0.000000 
1 1 1    0    1   37 f   86.416   2.7401  3310.04  196.000  3206.05  237.013  3534.98  348.590   84.519   3.1682   88.312   4.4715 -0.000000 0.000000 
1 1 1    0    1   38 o   10.884   2.7960   72.393   24.112   62.509   47.304   75.862   28.026   9.7106   4.7021   12.057   3.0266 -0.000000 0.000000 
1 1 1    0    1   39 o   22.503   3.1556  282.542   45.155  199.274   85.740  314.502   53.118   18.750   5.8693   26.255   2.3201 -0.000000 0.000000 
1 1 1    0    1   40 o   30.880   1.7286  433.709   46.713  435.395   65.819  431.997   66.307   30.946   2.4297   30.814   2.4595 -0.000000 0.000000 
1 1 1    0    1   41 o   6.2980   2.5983   21.290   24.004   25.900   35.933   17.575   32.257   6.6700   3.8237   5.9260   3.5190 -0.000000 0.000000 
1 1 1    0    1   42 o   57.653   1.8786  1501.01   95.653  1534.97  134.248  1465.99  136.323   58.339   2.6034   56.967   2.7089 -0.000000 0.000000 
1 1 1    0    1   43 o   23.383   2.4428  268.304   43.845  283.414   54.899  241.695   72.856   24.752   2.5606   22.013   4.1609 -0.000000 0.000000 
1 1 1    0    2    1 o  103.503   5.0324  4796.93  460.014   0.0000   0.0000  4796.93  460.014  103.503   5.0324  103.503   5.0324 -0.000000 0.000000 
1 1 1    0    2    2 o  131.305   4.3181  7720.02  500.968  7696.81  707.040  7743.42  709.921  131.106   6.1036  131.504   6.1098 -0.000000 0.000000 
1 1 1    0    2    3 o   88.004   4.5712  3469.00  355.002  3469.00  355.002   0.0000   0.0000   88.004   4.5712   88.004   4.5712 -0.000000 0.000000 
1 1 1    0    2    4 o  159.298   5.0962 11385.03  713.959 10124.60  1009.06 12648.62  1010.32  150.321   7.6043  168.275   6.7868 -0.000000 0.000000 
1 1 1    0    2    5 f  182.682   4.0337 14874.60  652.761 14568.08  923.568 15180.56  922.720  180.789   5.7665  184.576   5.6419 -0.000000 0.000000 
1 1 1    0    2    6 o   57.717   1.7358  1487.93   88.505  1567.71  125.510  1409.02  124.822   59.273   2.3936   56.162   2.5145 -0.000000 0.000000 
1 1 1    0    2    7 o  104.043   2.4479  4823.93  225.573  4772.37  319.065  4875.46  318.951  103.483   3.4813  104.603   3.4424 -0.000000 0.000000 
1 1 1    0    2    8 o  110.513   2.6177  5444.14  256.169  5315.96  362.239  5572.38  362.317  109.202   3.7457  111.824   3.6578 -0.000000 0.000000 
1 1 1    0    2    9 o  278.113   7.2214 34509.63  1680.68 34150.34  2060.47 35223.93  2905.21  276.397   8.4132  279.828   11.739 -0.000000 0.000000 
1 1 1    0    2   10 o  193.075   5.0925 16550.54  823.980 16323.43  1010.77 17000.47  1422.67  191.306   5.9634  194.844   8.2567 -0.000000 0.000000 
1 1 1    0    2   11 o  213.603   4.5588 20340.44  862.872 20323.55  1220.54 20357.32  1220.04  213.514   6.4512  213.693   6.4431 -0.000000 0.000000 
1 1 1    0    2   12 o  130.285   4.2254  7589.63  486.033  8015.29  692.634  7176.71  682.193  133.926   5.8498  126.645   6.0987 -0.000000 0.000000 
1 1 1    0    2   13 o  437.065   11.413 86227.31  4140.98 83910.44  7181.87 87381.17  5068.30  431.862   18.810  442.268   12.931 -0.000000 0.000000 
1 1 1    0    2   14 o   41.550   3.0062  778.604  109.580   0.0000   0.0000  778.604  109.580   41.550   3.0062   41.550   3.0062 -0.000000 0.000000 
1 1 1    0    2   15 o  470.684   12.139 99637.55  4761.12 98712.83  8237.36 100101.50  5834.39  468.182   19.896  473.185   13.913 -0.000000 0.000000 
1 1 1    0    2   16 o   93.588   2.3417  3907.77  193.800  4124.09  273.845  3690.72  274.304   96.205   3.2138   90.970   3.4067 -0.000000 0.000000 
1 1 1    0    2   17 o  115.845   2.6924  5980.01  276.252  6049.03  390.474  5910.85  390.885  116.519   3.7831  115.171   3.8319 -0.000000 0.000000 
1 1 1    0    2   18 o   63.912   2.2954  1841.75  121.571  1868.53  149.035  1788.49  210.171   64.709   2.6034   63.115   3.7813 -0.000000 0.000000 
1 1 1    0    2   19 o  275.801   7.2449 34353.55  1659.02 34925.69  2032.59 33211.66  2871.51  279.710   8.1998  271.892   11.946 -0.000000 0.000000 
1 1 1    0    2   20 o  395.267   8.4462 70099.40  2957.61 68401.54  4182.58 71797.45  4182.81  390.416   12.091  400.118   11.796 -0.000000 0.000000 
1 1 1    0    2   21 o  298.037   6.3289 39746.73  1670.56 38274.44  2362.32 41219.54  2362.74  292.457   9.1169  303.616   8.7807 -0.000000 0.000000 
1 1 1    0    2   22 o  121.993   2.8042  6636.70  303.023  6685.25  428.246  6588.03  428.833  122.444   3.9482  121.543   3.9832 -0.000000 0.000000 
1 1 1    0    2   23 o   85.800   6.2234  3395.76  460.984  3503.59  640.709  3280.04  663.761   87.382   8.4383   84.218   9.1499 -0.000000 0.000000 
1 1 1    0    2   24 o   70.945   2.4147  2266.16  139.957  2289.15  169.136  2216.22  249.261   71.633   2.6675   70.256   4.0258 -0.000000 0.000000 
1 1 1    0    2   25 o  181.882   3.9422 14777.94  635.224 14481.51  897.543 15075.43  899.144  180.039   5.6269  183.725   5.5229 -0.000000 0.000000 
1 1 1    0    2   26 o  170.800   3.7932 13038.29  573.663 13517.35  810.454 12557.27  812.112  173.976   5.2572  167.624   5.4694 -0.000000 0.000000 
1 1 1    0    2   27 o  136.919   3.7935  8313.49  432.167  8602.97  757.660  8173.88  526.154  138.506   6.1887  135.333   4.3889 -0.000000 0.000000 
1 1 1    0    2   28 o   51.819   2.4568  1201.12  112.465   0.0000   0.0000  1201.12  112.465   51.819   2.4568   51.819   2.4568 -0.000000 0.000000 
1 1 1    0    2   29 o  115.518   3.2468  5859.76  318.441  6367.81  540.843  5590.17  393.969  119.179   5.1324  111.857   3.9780 -0.000000 0.000000 
1 1 1    0    2   30 o   18.697   1.7292  164.760   26.821  183.285   37.062  144.389   38.863   19.968   2.1537   17.426   2.7060 -0.000000 0.000000 
1 1 1    0    2   31 o  171.503   3.8624 13200.77  586.832 13149.61  828.766 13252.21  831.050  171.168   5.4655  171.839   5.4590 -0.000000 0.000000 
1 1 1    0    2   32 f   76.237   2.5353  2632.24  161.435  2684.83  199.595  2532.76  274.518   77.494   2.9100   74.979   4.1524 -0.000000 0.000000 
1 1 1    0    2   33 o   51.673   2.5371  1218.70  113.687  1130.53  170.440  1289.38  152.591   49.859   3.9049   53.486   3.2402 -0.000000 0.000000 
1 1 1    0    2   34 o   73.768   2.0610  2436.58  134.517  2409.15  189.137  2464.67  191.354   73.346   2.9146   74.191   2.9149 -0.000000 0.000000 
1 1 1    0    2   35 o   28.113   2.2604  360.264   53.755  334.233   69.383  399.352   85.021   26.886   3.0021   29.339   3.3802 -0.000000 0.000000 
1 1 1    0    2   36 o   78.850   2.9914  2786.78  208.756  2786.78  208.756   0.0000   0.0000   78.850   2.9914   78.850   2.9914 -0.000000 0.000000 
1 1 1    0    2   37 f   12.105   2.2069   77.090   20.500   74.860   29.267   79.238   28.723   11.841   3.2201   12.370   3.0186 -0.000000 0.000000 
1 1 1    0    2   38 o   50.754   1.7590  1157.80   78.792  1189.98  110.815  1124.90  112.053   51.485   2.4365   50.023   2.5376 -0.000000 0.000000 
1 1 1    0    2   39 o   52.274   2.4877  1227.70  114.875   0.0000   0.0000  1227.70  114.875   52.274   2.4877   52.274   2.4877 -0.000000 0.000000 
1 1 1    0    2   40 o   12.804   4.0142   92.254   40.058   0.0000   0.0000   92.254   40.058   12.804   4.0142   12.804   4.0142 -0.000000 0.000000 
1 1 1    0    2   41 o   8.2322   2.8778   45.125   25.475   50.601   35.606   39.381   36.465   8.7412   4.0965   7.7233   4.0429 -0.000000 0.000000 
1 1 1    0    2   42 f   9.5478   2.8100   58.936   25.373   73.384   34.113   41.048   37.960   11.224   3.8181   7.8720   4.1238 -0.000000 0.000000 
1 1 1    0    2   43 o   46.168   1.7809  964.851   72.478  988.641  102.023  940.610  102.984   46.764   2.4728   45.573   2.5635 -0.000000 0.000000 
1 1 1    0    3    2 o  126.309   5.8604  7136.56  654.052  7136.56  654.052   0.0000   0.0000  126.309   5.8604  126.309   5.8604 -0.000000 0.000000 
1 1 1    0    3    4 o   50.229   3.4875  1136.59  153.822  1136.59  153.822   0.0000   0.0000   50.229   3.4875   50.229   3.4875 -0.000000 0.000000 
1 1 1    0    3    5 o   94.439   4.7900  3992.86  399.315   0.0000   0.0000  3992.86  399.315   94.439   4.7900   94.439   4.7900 -0.000000 0.000000 
1 1 1    0    3    6 o  174.957   4.7192 13814.06  681.338 13259.30  1190.75 14084.11  830.781  172.117   7.8282  177.797   5.2728 -0.000000 0.000000 
1 1 1    0    3    7 o  108.672   3.0041  5284.38  274.521  5315.83  339.794  5225.27  465.831  109.230   3.5116  108.113   4.8751 -0.000000 0.000000 
1 1 1    0    3    8 o  280.046   7.3635 34653.50  1734.19 33644.93  2127.89 36648.40  2992.64  274.401   8.7535  285.691   11.843 -0.000000 0.000000 
1 1 1    0    3    9 o  176.781   4.6911 13921.37  695.513 13819.33  855.282 14120.58  1195.06  176.014   5.4844  177.548   7.6122 -0.000000 0.000000 
1 1 1    0    3   10 o  243.743   5.3496 26523.37  1154.80 25668.34  1633.58 27377.47  1632.69  239.782   7.6904  247.703   7.4383 -0.000000 0.000000 
1 1 1    0    3   11 o  190.311   5.2848 16490.46  826.099 15330.79  1442.48 17056.44  1007.72  184.977   8.8281  195.645   5.8124 -0.000000 0.000000 
1 1 1    0    3   12 o  205.944   5.6815 19097.13  969.961 19393.74  1186.48 18499.48  1684.20  208.609   6.4191  203.279   9.3762 -0.000000 0.000000 
1 1 1    0    3   13 o  698.839   20.816 219425.41 12890.74   0.0000   0.0000 219425.41 12890.74  698.839   20.816  698.839   20.816 -0.000000 0.000000 
1 1 1    0    3   14 o  689.545   20.258 213452.09 12379.28   0.0000   0.0000 213452.09 12379.28  689.545   20.258  689.545   20.258 -0.000000 0.000000 
1 1 1    0    3   15 o  310.378   9.3061 43183.55  2554.02 43721.57  3606.29 42642.16  3617.61  312.352   13.054  308.404   13.266 -0.000000 0.000000 
1 1 1    0    3   16 o  633.168   13.456 180420.41  7539.99 170221.70 10663.34 190618.30 10662.96  614.979   19.572  651.357   18.470 -0.000000 0.000000 
1 1 1    0    3   17 o  223.666   4.7812 22299.54  947.561 22513.52  1340.30 22085.71  1339.81  224.746   6.7299  222.586   6.7932 -0.000000 0.000000 
1 1 1    0    3   18 f  126.022   2.8901  7078.34  322.604  7186.69  456.338  6970.08  456.125  126.993   4.0563  125.051   4.1179 -0.000000 0.000000 
1 1 1    0    3   19 o  118.234   3.5691  6272.83  350.696  6323.12  429.463  6172.18  607.568  119.088   4.0722  117.380   5.8626 -0.000000 0.000000 
1 1 1    0    3   20 o  109.097   3.0744  5221.11  281.938  5025.99  345.286  5611.47  488.375  106.168   3.6727  112.025   4.9314 -0.000000 0.000000 
1 1 1    0    3   21 o   26.984   1.7167  318.566   38.017  295.965   45.872  368.134   67.935   25.572   2.0506   28.395   2.7539 -0.000000 0.000000 
1 1 1    0    3   22 o   46.886   1.9279  968.849   74.838  936.593   90.747  1037.43  132.321   45.756   2.2459   48.017   3.1341 -0.000000 0.000000 
1 1 1    0    3   23 o  147.187   3.9794  9592.49  489.720  9404.92  598.601  9972.10  851.591  145.187   4.6541  149.187   6.4561 -0.000000 0.000000 
1 1 1    0    3   24 o   11.091   3.4866   79.211   35.958   83.545   43.355   69.659   64.363   11.812   4.4280   10.370   5.3869 -0.000000 0.000000 
1 1 1    0    3   25 o   11.645   2.1482   71.128   19.169   68.914   26.308   73.635   27.987   11.447   2.9955   11.843   3.0798 -0.000000 0.000000 
1 1 1    0    3   26 o  177.626   4.7033 13978.20  703.994 14657.50  1207.18 13628.12  866.617  180.635   7.5564  174.617   5.6023 -0.000000 0.000000 
1 1 1    0    3   27 o  140.378   4.4186  8793.64  549.530   0.0000   0.0000  8793.64  549.530  140.378   4.4186  140.378   4.4186 -0.000000 0.000000 
1 1 1    0    3   28 o  171.640   4.7719 13326.72  677.406 12920.12  1180.75 13526.21  827.053  169.325   7.8924  173.955   5.3660 -0.000000 0.000000 
1 1 1    0    3   29 o   64.020   2.3563  1807.71  123.970  1919.79  222.604  1757.32  149.258   65.336   3.8681   62.703   2.6921 -0.000000 0.000000 
1 1 1    0    3   30 o  105.515   2.5106  4972.87  234.613  4923.35  330.234  5023.34  333.376  104.982   3.5518  106.047   3.5494 -0.000000 0.000000 
1 1 1    0    3   31 o   49.411   1.7006  1093.81   74.155  1109.41  103.397  1077.29  106.411   49.786   2.3509   49.036   2.4580 -0.000000 0.000000 
1 1 1    0    3   32 o  107.363   2.5903  5160.44  246.190  5286.12  346.736  5032.66  349.612  108.701   3.6013  106.025   3.7240 -0.000000 0.000000 
1 1 1    0    3   33 o   39.460   2.3088  697.872   78.909  830.739  119.784  596.004  104.883   42.816   3.1915   36.104   3.3372 -0.000000 0.000000 
1 1 1    0    3   34 o   8.5209   3.3880   44.676   24.757   44.676   24.757   0.0000   0.0000   8.5209   3.3880   8.5209   3.3880 -0.000000 0.000000 
1 1 1    0    3   35 o   30.856   2.0058  417.958   48.846  396.020   57.380  475.699   93.090   29.582   2.2129   32.129   3.3461 -0.000000 0.000000 
1 1 1    0    3   36 o   87.048   3.1770  3413.95  243.437  3145.09  331.299  3729.48  358.899   83.306   4.5089   90.789   4.4768 -0.000000 0.000000 
1 1 1    0    3   37 o   16.679   1.8764  132.989   25.537  120.799   35.554  145.980   36.703   15.767   2.8038   17.591   2.4945 -0.000000 0.000000 
1 1 1    0    3   38 o   81.826   2.5529  2965.56  177.719  3215.11  299.543  2830.01  220.774   84.297   4.0227   79.355   3.1444 -0.000000 0.000000 
1 1 1    0    3   39 f   12.014   2.9033   83.472   27.562   85.791   42.743   81.821   36.060   11.989   4.3633   12.038   3.8312 -0.000000 0.000000 
1 1 1    0    3   40 o   12.192   3.3997   95.180   35.725   77.529   65.209  102.750   42.703   10.746   5.4598   13.639   4.0523 -0.000000 0.000000 
1 1 1    0    3   41 o  118.700   3.6894  6611.35  359.653  6274.28  627.198  6776.48  439.000  115.439   6.1589  121.961   4.0640 -0.000000 0.000000 
1 1 1    0    3   42 o   8.9315   3.1904   52.938   30.373   54.519   36.352   49.282   55.278   9.0978   4.1459   8.7652   4.8504 -0.000000 0.000000 
1 1 1    0    3   43 o   47.281   1.7743  1011.10   73.986  1009.98  103.326  1012.28  105.989   47.265   2.4775   47.298   2.5404 -0.000000 0.000000 
1 1 1    0    4    3 o   21.892   2.3144  228.940   41.008  261.788   57.300  194.448   58.715   23.794   2.8159   19.991   3.6738 -0.000000 0.000000 
1 1 1    0    4    4 o  125.824   4.1674  7082.37  463.262  7077.72  652.814  7087.09  657.515  125.785   5.8741  125.863   5.9131 -0.000000 0.000000 
1 1 1    0    4    6 o  383.927   16.319 66386.89  5540.37 66386.89  5540.37   0.0000   0.0000  383.927   16.319  383.927   16.319 -0.000000 0.000000 
1 1 1    0    4    7 o  150.337   6.5873 10109.58  875.503   0.0000   0.0000 10109.58  875.503  150.337   6.5873  150.337   6.5873 -0.000000 0.000000 
1 1 1    0    4    8 o  171.351   4.9713 13400.91  698.498 12419.63  1221.09 13878.17  851.583  166.303   8.3167  176.399   5.4486 -0.000000 0.000000 
1 1 1    0    4    9 o   75.226   2.6572  2578.49  161.420  2418.15  289.744  2650.65  194.380   73.356   4.4867   77.095   2.8483 -0.000000 0.000000 
1 1 1    0    4   10 o  403.966   10.349 72529.45  3506.91 75657.60  6065.37 70958.57  4298.18  409.758   16.734  398.174   12.183 -0.000000 0.000000 
1 1 1    0    4   11 o  306.399   13.059 42091.48  3538.11   0.0000   0.0000 42091.48  3538.11  306.399   13.059  306.399   13.059 -0.000000 0.000000 
1 1 1    0    4   12 o   7.3041   1.8583   32.937   11.946   21.699   18.448   41.051   15.676   5.7701   2.9102   8.8381   2.3117 -0.000000 0.000000 
1 1 1    0    4   13 o  289.718   8.6840 37424.81  2229.43   0.0000   0.0000 37424.81  2229.43  289.718   8.6840  289.718   8.6840 -0.000000 0.000000 
1 1 1    0    4   14 o   45.401   2.2847  1004.67   78.346  773.424  144.541  1100.88   93.229   41.145   4.0462   49.658   2.1232 -0.000000 0.000000 
1 1 1    0    4   15 o  352.036   10.668 55680.98  3318.71 53635.34  4706.11 57704.59  4680.72  345.480   15.411  358.593   14.757 -0.000000 0.000000 
1 1 1    0    4   16 o  393.647   11.730 69693.71  4083.18 68499.70  5770.68 70890.88  5778.30  390.212   16.725  397.083   16.452 -0.000000 0.000000 
1 1 1    0    4   17 o  213.392   4.6455 20300.29  878.301 20504.44  1242.48 20096.38  1241.73  214.472   6.5380  212.312   6.6012 -0.000000 0.000000 
1 1 1    0    4   18 o   76.221   1.9985  2593.18  134.628  2428.98  190.256  2757.84  190.528   73.781   2.9144   78.660   2.7353 -0.000000 0.000000 
1 1 1    0    4   19 o  212.293   5.6299 19941.34  1001.42 19507.30  1225.94 20811.72  1736.05  209.080   6.6185  215.506   9.1093 -0.000000 0.000000 
1 1 1    0    4   20 o  125.481   4.0409  7018.80  449.182  7018.80  449.182   0.0000   0.0000  125.481   4.0409  125.481   4.0409 -0.000000 0.000000 
1 1 1    0    4   21 o  137.223   4.3815  8396.67  532.632  8396.67  532.632   0.0000   0.0000  137.223   4.3815  137.223   4.3815 -0.000000 0.000000 
1 1 1    0    4   22 o  363.952   7.7266 59556.72  2490.23 57094.28  3521.56 62019.61  3521.88  356.311   11.155  371.593   10.694 -0.000000 0.000000 
1 1 1    0    4   23 o   73.876   1.9863  2435.40  129.859  2449.20  182.967  2421.39  184.338   74.091   2.7901   73.662   2.8277 -0.000000 0.000000 
1 1 1    0    4   24 o  135.406   3.1505  8182.04  377.855  8237.29  534.000  8126.65  534.736  135.868   4.4370  134.944   4.4739 -0.000000 0.000000 
1 1 1    0    4   25 o  116.453   3.3010  6074.75  322.978  6029.85  549.239  6098.49  399.317  115.990   5.3589  116.916   3.8559 -0.000000 0.000000 
1 1 1    0    4   26 o  134.871   3.7790  8259.31  424.458  7778.20  724.338  8510.92  523.818  131.631   6.2290  138.112   4.2807 -0.000000 0.000000 
1 1 1    0    4   27 o  246.911   5.2198 27310.84  1141.87 27893.13  1613.74 26726.95  1615.96  249.579   7.2959  244.243   7.4669 -0.000000 0.000000 
1 1 1    0    4   28 o  232.700   6.1914 24394.04  1198.89 24430.05  2083.71 24376.23  1465.81  232.235   10.149  233.165   7.0948 -0.000000 0.000000 
1 1 1    0    4   29 o   64.998   2.4402  1905.84  129.158  1867.77  230.856  1923.19  155.829   64.385   4.0755   65.611   2.6850 -0.000000 0.000000 
1 1 1    0    4   30 o  102.012   3.0540  4597.75  259.427  4864.69  455.846  4469.87  315.504  104.024   4.9608  100.000   3.5635 -0.000000 0.000000 
1 1 1    0    4   31 o   89.977   2.2973  3619.65  182.944  3688.49  257.365  3549.34  260.101   90.855   3.1992   89.100   3.2979 -0.000000 0.000000 
1 1 1    0    4   32 o  114.893   3.4359  5958.81  326.455  5889.39  571.233  5992.49  397.822  114.111   5.6696  115.675   3.8831 -0.000000 0.000000 
1 1 1    0    4   33 o   5.8050   3.0943   21.530   21.664   21.530   21.664   0.0000   0.0000   5.8050   3.0943   5.8050   3.0943 -0.000000 0.000000 
1 1 1    0    4   34 o   88.962   3.2394  3545.07  255.117  3545.07  255.117   0.0000   0.0000   88.962   3.2394   88.962   3.2394 -0.000000 0.000000 
1 1 1    0    4   35 f   15.883   2.3979  125.320   27.941  122.874   34.124  130.295   48.673   16.013   2.6075   15.753   4.0251 -0.000000 0.000000 
1 1 1    0    4   36 o   54.003   2.5269  1312.90  119.155  1252.69  158.212  1391.81  181.125   52.609   3.4200   55.397   3.7207 -0.000000 0.000000 
1 1 1    0    4   37 o   88.670   2.6941  3477.88  203.472  3797.97  342.712  3303.64  252.861   91.613   4.2335   85.727   3.3333 -0.000000 0.000000 
1 1 1    0    4   38 o   37.215   1.9085  609.813   61.050  718.534   99.150  543.422   77.480   39.808   2.8382   34.622   2.5522 -0.000000 0.000000 
1 1 1    0    4   39 o   15.107   2.2607  115.380   26.417   97.380   37.165  133.758   37.555   13.549   3.5757   16.666   2.7671 -0.000000 0.000000 
1 1 1    0    4   40 o   15.155   2.2250  115.037   26.338  126.083   37.792  104.605   36.726   16.049   2.9447   14.262   3.3365 -0.000000 0.000000 
1 1 1    0    4   41 o   36.009   1.7146  588.828   54.165  603.172   75.173  573.341   78.114   36.498   2.3417   35.521   2.5052 -0.000000 0.000000 
1 1 1    0    4   42 o   73.712   2.6647  2510.07  161.715  2405.92  281.122  2561.58  197.700   72.148   4.4264   75.276   2.9682 -0.000000 0.000000 
1 1 1    0    4   43 o   11.315   3.7707   86.336   42.923   96.391   61.709   76.910   59.744   12.016   5.4049   10.613   5.2593 -0.000000 0.000000 
1 1 1    0    5    2 o  226.918   9.8015 23056.22  1966.53   0.0000   0.0000 23056.22  1966.53  226.918   9.8015  226.918   9.8015 -0.000000 0.000000 
1 1 1    0    5    4 o   97.149   4.8148  4224.12  413.009  4224.12  413.009   0.0000   0.0000   97.149   4.8148   97.149   4.8148 -0.000000 0.000000 
1 1 1    0    5    6 f  153.635   6.9400 10563.78  942.353 10563.78  942.353   0.0000   0.0000  153.635   6.9400  153.635   6.9400 -0.000000 0.000000 
1 1 1    0    5    7 o  172.930   7.7136 13399.49  1179.08   0.0000   0.0000 13399.49  1179.08  172.930   7.7136  172.930   7.7136 -0.000000 0.000000 
1 1 1    0    5    8 o  106.162   3.6886  5048.38  345.672  5199.05  488.832  4897.68  488.875  107.772   5.1348  104.551   5.2970 -0.000000 0.000000 
1 1 1    0    5    9 o  211.044   6.6448 20007.55  1236.32 18662.18  1765.45 21302.24  1731.88  203.939   9.8009  218.150   8.9753 -0.000000 0.000000 
1 1 1    0    5   10 o  123.257   5.8032  6796.32  631.925   0.0000   0.0000  6796.32  631.925  123.257   5.8032  123.257   5.8032 -0.000000 0.000000 
1 1 1    0    5   11 o  308.793   13.154 42731.16  3591.85   0.0000   0.0000 42731.16  3591.85  308.793   13.154  308.793   13.154 -0.000000 0.000000 
1 1 1    0    5   12 o   96.970   2.8266  4112.43  227.341  4439.67  404.764  3961.63  274.777   99.660   4.5963   94.279   3.2914 -0.000000 0.000000 
1 1 1    0    5   13 o  123.706   3.6179  6902.19  367.727  6642.77  647.531  7025.67  446.756  121.830   6.0193  125.582   4.0157 -0.000000 0.000000 
1 1 1    0    5   14 o  151.547   4.3686 10505.51  541.032  9586.57  947.800 10949.67  658.937  146.305   7.3379  156.789   4.7429 -0.000000 0.000000 
1 1 1    0    5   15 f  228.201   6.2258 23557.64  1173.26 22465.58  2043.38 24094.74  1433.03  223.908   10.328  232.494   6.9557 -0.000000 0.000000 
1 1 1    0    5   16 o   42.662   2.0289  820.647   75.901  857.127  105.844  782.031  108.900   43.675   2.7544   41.648   2.9798 -0.000000 0.000000 
1 1 1    0    5   17 o  193.972   5.1811 17033.58  834.478 16140.30  1436.20 17488.85  1025.31  189.848   8.5593  198.096   5.8405 -0.000000 0.000000 
1 1 1    0    5   18 o   26.121   1.4421  308.357   32.954  293.144   46.124  324.219   47.099   25.443   2.0732   26.799   2.0051 -0.000000 0.000000 
1 1 1    0    5   19 o  143.354   4.0076  9039.85  483.464  8738.53  593.327  9635.20  834.002  139.967   4.7867  146.741   6.4288 -0.000000 0.000000 
1 1 1    0    5   20 o   6.3859   2.8747   26.221   17.456   26.221   17.456   0.0000   0.0000   6.3859   2.8747   6.3859   2.8747 -0.000000 0.000000 
1 1 1    0    5   21 o  199.329   5.2765 17586.90  881.263 17174.98  1078.51 18414.49  1528.71  196.101   6.2079  202.558   8.5339 -0.000000 0.000000 
1 1 1    0    5   22 o   82.793   2.1372  3058.51  156.540  2922.66  220.769  3195.89  221.999   80.929   3.0824   84.658   2.9614 -0.000000 0.000000 
1 1 1    0    5   23 o  243.608   5.1729 26548.40  1116.67 26575.00  1579.03 26521.78  1579.38  243.732   7.3110  243.485   7.3201 -0.000000 0.000000 
1 1 1    0    5   24 o  220.663   5.8713 22045.22  1077.98 21291.32  1856.71 22428.55  1323.98  217.354   9.6639  223.973   6.6707 -0.000000 0.000000 
1 1 1    0    5   25 o  118.964   3.4403  6480.51  339.251  5885.03  577.673  6794.01  419.144  114.502   5.7142  123.426   3.8328 -0.000000 0.000000 
1 1 1    0    5   26 o   19.524   1.6510  177.643   27.210  196.546   37.939  157.622   39.045   20.718   2.1126   18.330   2.5378 -0.000000 0.000000 
1 1 1    0    5   27 o   61.191   1.7836  1671.98   96.502  1614.21  135.724  1731.05  137.237   60.112   2.5532   62.270   2.4911 -0.000000 0.000000 
1 1 1    0    5   28 o  112.884   2.6613  5690.39  265.948  5873.95  375.215  5505.08  377.005  114.732   3.6917  111.037   3.8342 -0.000000 0.000000 
1 1 1    0    5   29 o   36.548   2.2382  631.295   63.141  553.160  115.551  664.556   75.391   34.615   3.8852   38.480   2.2235 -0.000000 0.000000 
1 1 1    0    5   30 o   41.862   2.0698  772.406   70.599  840.763  128.137  742.610   84.598   43.058   3.4002   40.666   2.3611 -0.000000 0.000000 
1 1 1    0    5   31 o   60.968   2.4884  1733.46  120.689  1827.24  145.284  1524.65  216.793   63.941   2.5683   57.994   4.2629 -0.000000 0.000000 
1 1 1    0    5   32 o  152.493   7.0808 10581.95  954.065 10581.95  954.065   0.0000   0.0000  152.493   7.0808  152.493   7.0808 -0.000000 0.000000 
1 1 1    0    5   33 o   76.332   2.0925  2612.10  141.127  2738.47  198.001  2481.60  201.204   78.241   2.8587   74.424   3.0564 -0.000000 0.000000 
1 1 1    0    5   34 o   90.812   2.2990  3696.73  184.708  3815.42  259.548  3574.94  262.918   92.315   3.1749   89.310   3.3259 -0.000000 0.000000 
1 1 1    0    5   35 o   56.767   2.2821  1516.40  105.185  1642.34  129.726  1274.70  179.712   60.580   2.4204   52.953   3.8696 -0.000000 0.000000 
1 1 1    0    5   36 o  103.286   3.5725  4843.48  325.648  4978.25  457.572  4705.17  463.557  104.801   4.9421  101.772   5.1600 -0.000000 0.000000 
1 1 1    0    5   37 o   39.447   1.9824  706.177   66.266  701.208  108.332  709.149   83.764   39.226   3.1573   39.667   2.3982 -0.000000 0.000000 
1 1 1    0    5   38 o   27.822   1.6752  353.362   40.549  364.189   55.721  341.175   59.120   28.321   2.2484   27.324   2.4839 -0.000000 0.000000 
1 1 1    0    5   39 o   57.476   1.8432  1485.62   93.522  1511.95  129.965  1457.33  134.681   58.027   2.5333   56.925   2.6780 -0.000000 0.000000 
1 1 1    0    5   40 o   63.455   2.3379  1794.55  124.256  1914.20  214.999  1734.54  152.260   64.848   3.7628   62.062   2.7756 -0.000000 0.000000 
1 1 1    0    5   41 o   21.034   1.8935  215.429   29.958  228.832   36.422  187.393   52.678   22.422   1.8587   19.645   3.2995 -0.000000 0.000000 
1 1 1    0    5   42 o   9.7599   3.3426   62.026   31.586   62.214   36.380   61.451   63.662   9.8732   4.1359   9.6465   5.2521 -0.000000 0.000000 
1 1 1    0    5   43 o   10.361   3.7649   73.231   44.050   72.508   59.794   74.088   65.140   10.305   5.2298   10.417   5.4172 -0.000000 0.000000 
1 1 1    0    6    5 o  137.836   6.3017  8502.50  767.599  8502.50  767.599   0.0000   0.0000  137.836   6.3017  137.836   6.3017 -0.000000 0.000000 
1 1 1    0    6    6 o   27.882   2.2762  359.715   53.869  313.942   75.467  407.265   76.918   25.919   3.4500   29.844   2.9700 -0.000000 0.000000 
1 1 1    0    6    7 o  275.724   11.856 34192.23  2890.44   0.0000   0.0000 34192.23  2890.44  275.724   11.856  275.724   11.856 -0.000000 0.000000 
1 1 1    0    6    8 o   22.345   3.3961  236.606   62.770   0.0000   0.0000  236.606   62.770   22.345   3.3961   22.345   3.3961 -0.000000 0.000000 
1 1 1    0    6    9 o  154.653   7.0049 10700.04  957.434   0.0000   0.0000 10700.04  957.434  154.653   7.0049  154.653   7.0049 -0.000000 0.000000 
1 1 1    0    6   11 o   50.796   3.1116  1304.94  118.837  727.759  182.389  1730.74  156.653   39.357   5.5332   62.236   2.8483 -0.000000 0.000000 
1 1 1    0    6   12 o  189.911   5.2607 16465.71  818.917 15118.84  1430.29 17122.56  998.841  183.757   8.8121  196.064   5.7485 -0.000000 0.000000 
1 1 1    0    6   13 f  165.186   5.0320 12154.63  736.517   0.0000   0.0000 12154.63  736.517  165.186   5.0320  165.186   5.0320 -0.000000 0.000000 
1 1 1    0    6   14 o  176.459   5.5164 13875.79  862.423   0.0000   0.0000 13875.79  862.423  176.459   5.5164  176.459   5.5164 -0.000000 0.000000 
1 1 1    0    6   15 o  599.917   17.165 170536.41  8332.23 143511.20 14443.13 184017.41 10200.88  559.679   29.245  640.154   17.978 -0.000000 0.000000 
1 1 1    0    6   16 o  269.650   7.2987 33115.23  1620.85 30853.38  2818.64 34232.70  1981.18  262.228   12.165  277.071   8.0683 -0.000000 0.000000 
1 1 1    0    6   17 o   68.717   3.6208  2114.97  219.526   0.0000   0.0000  2114.97  219.526   68.717   3.6208   68.717   3.6208 -0.000000 0.000000 
1 1 1    0    6   18 o  165.860   7.2639 12312.90  1065.11   0.0000   0.0000 12312.90  1065.11  165.860   7.2639  165.860   7.2639 -0.000000 0.000000 
1 1 1    0    6   19 o  132.436   3.6414  7727.17  406.460  7495.10  499.986  8179.40  697.974  129.644   4.3544  135.229   5.8375 -0.000000 0.000000 
1 1 1    0    6   20 f  118.175   3.4013  6231.60  334.263  6215.63  408.286  6264.05  582.113  118.073   3.9040  118.277   5.5709 -0.000000 0.000000 
1 1 1    0    6   21 o  133.029   3.7022  7923.69  409.334  7949.73  500.346  7870.99  711.796  133.518   4.2299  132.540   6.0773 -0.000000 0.000000 
1 1 1    0    6   22 o  211.739   5.4095 19765.59  961.911 19115.51  1177.27 21071.26  1668.43  206.838   6.4240  216.640   8.7052 -0.000000 0.000000 
1 1 1    0    6   23 o  124.523   3.5679  7100.95  367.768  6442.50  627.843  7444.89  453.765  119.829   5.9339  129.218   3.9632 -0.000000 0.000000 
1 1 1    0    6   24 o  172.459   4.6239 13307.85  667.902 13361.74  1147.35 13280.22  821.429  172.480   7.5241  172.438   5.3766 -0.000000 0.000000 
1 1 1    0    6   25 o  120.340   2.7735  6461.40  295.628  6531.20  417.840  6391.45  418.324  120.996   3.8983  119.684   3.9461 -0.000000 0.000000 
1 1 1    0    6   26 o  101.830   2.4693  4628.71  222.428  4372.56  314.054  4886.53  315.070   98.979   3.5840  104.682   3.3977 -0.000000 0.000000 
1 1 1    0    6   27 o   32.886   1.5408  486.502   44.528  474.371   62.217  499.240   63.755   32.460   2.1812   33.312   2.1767 -0.000000 0.000000 
1 1 1    0    6   28 o  162.009   3.6138 11746.36  517.920 12463.03  732.036 11028.06  732.864  167.012   4.9461  157.006   5.2703 -0.000000 0.000000 
1 1 1    0    6   29 o  111.905   2.7232  5598.14  269.691  5804.81  380.576  5389.67  382.232  114.003   3.7689  109.807   3.9317 -0.000000 0.000000 
1 1 1    0    6   30 o  175.117   5.5961 13918.39  866.081 14067.81  1227.92 13770.47  1221.75  176.069   7.8903  174.164   7.9377 -0.000000 0.000000 
1 1 1    0    6   31 o  138.741   4.5982  8708.19  563.527  8914.28  798.516  8503.71  795.388  140.413   6.4354  137.069   6.5695 -0.000000 0.000000 
1 1 1    0    6   32 o   52.020   1.7210  1211.76   79.080  1199.91  110.526  1224.18  113.192   51.761   2.4168   52.279   2.4507 -0.000000 0.000000 
1 1 1    0    6   33 o   80.524   2.1534  2903.81  153.424  2936.06  215.206  2870.48  218.787   80.991   3.0019   80.058   3.0882 -0.000000 0.000000 
1 1 1    0    6   34 o   22.520   1.9479  230.876   35.703  219.451   44.064  252.711   60.918   21.836   2.3405   23.203   3.1143 -0.000000 0.000000 
1 1 1    0    6   35 f   75.443   2.9034  2579.50  192.621  2744.26  269.405  2407.17  275.513   77.998   3.9124   72.889   4.2910 -0.000000 0.000000 
1 1 1    0    6   36 o   58.136   2.3038  1556.57  110.237  1622.00  135.658  1429.38  189.147   60.164   2.5497   56.107   3.8378 -0.000000 0.000000 
1 1 1    0    6   37 o   12.343   4.2507   88.730   41.926   88.730   41.926   0.0000   0.0000   12.343   4.2507   12.343   4.2507 -0.000000 0.000000 
1 1 1    0    6   38 o   81.890   2.1789  3011.76  157.886  2922.14  220.922  3105.32  225.725   80.635   3.0959   83.144   3.0670 -0.000000 0.000000 
1 1 1    0    6   39 o   42.809   1.7179  828.060   64.616  865.343   89.431  787.336   93.466   43.860   2.3110   41.758   2.5423 -0.000000 0.000000 
1 1 1    0    6   40 o   15.856   2.2135  124.619   27.630  113.813   38.202  136.473   40.011   14.982   3.2795   16.729   2.9736 -0.000000 0.000000 
1 1 1    0    6   41 o   5.5495   2.4239  -5.4535   14.493 -11.3320   15.302   45.761   45.165   2.7521   1.8952   8.3469   4.4619 -0.000000 0.000000 
1 1 1    0    6   42 o   30.597   2.3292  421.906   54.769  404.534   64.045  469.187  105.658   29.749   2.4634   31.445   3.9538 -0.000000 0.000000 
1 1 1    0    7    4 o  199.548   8.7476 17857.78  1543.19   0.0000   0.0000 17857.78  1543.19  199.548   8.7476  199.548   8.7476 -0.000000 0.000000 
1 1 1    0    7    8 o  257.886   11.093 29799.89  2529.45   0.0000   0.0000 29799.89  2529.45  257.886   11.093  257.886   11.093 -0.000000 0.000000 
1 1 1    0    7    9 o  105.871   3.6777  5020.43  343.405  5267.67  483.923  4769.63  487.390  108.543   5.0459  103.199   5.3517 -0.000000 0.000000 
1 1 1    0    7   10 o   79.608   3.0810  2851.06  214.544  2440.60  301.786  3270.48  305.064   73.688   4.6549   85.528   4.0375 -0.000000 0.000000 
1 1 1    0    7   11 o  418.250   11.293 79357.42  3908.76 75716.43  6780.15 81169.91  4783.73  410.199   18.703  426.301   12.663 -0.000000 0.000000 
1 1 1    0    7   12 o  246.155   7.4597 27006.84  1627.08   0.0000   0.0000 27006.84  1627.08  246.155   7.4597  246.155   7.4597 -0.000000 0.000000 
1 1 1    0    7   13 o  179.988   4.8966 14459.08  731.449 14476.15  1278.67 14450.78  891.764  179.891   8.0416  180.084   5.5891 -0.000000 0.000000 
1 1 1    0    7   14 o  130.483   3.5452  7398.42  386.958  8200.11  681.963  7017.74  469.935  135.486   5.6915  125.480   4.2286 -0.000000 0.000000 
1 1 1    0    7   15 o  173.523   4.5691 13243.31  662.360 14024.69  1159.33 12864.65  807.049  177.140   7.4000  169.905   5.3615 -0.000000 0.000000 
1 1 1    0    7   16 o  297.249   12.592 39664.47  3309.93   0.0000   0.0000 39664.47  3309.93  297.249   12.592  297.249   12.592 -0.000000 0.000000 
1 1 1    0    7   17 o   17.968   2.3735  143.539   32.288  216.085   56.859  109.010   39.227   21.370   3.2102   14.566   3.4970 -0.000000 0.000000 
1 1 1    0    7   18 o  181.832   5.5371 14742.61  892.119   0.0000   0.0000 14742.61  892.119  181.832   5.5371  181.832   5.5371 -0.000000 0.000000 
1 1 1    0    7   19 o  167.927   5.1930 12575.06  772.651   0.0000   0.0000 12575.06  772.651  167.927   5.1930  167.927   5.1930 -0.000000 0.000000 
1 1 1    0    7   20 o   6.0080   2.6185   11.837   27.347   4.2230   42.170   17.362   35.925   5.8498   3.7178   6.1663   3.6885 -0.000000 0.000000 
1 1 1    0    7   21 o   10.272   4.8622   68.770   50.289   0.0000   0.0000   68.770   50.289   10.272   4.8622   10.272   4.8622 -0.000000 0.000000 
1 1 1    0    7   22 o   19.087   3.9194  180.928   58.692   0.0000   0.0000  180.928   58.692   19.087   3.9194   19.087   3.9194 -0.000000 0.000000 
1 1 1    0    7   23 o  354.095   10.611 56412.31  3329.42   0.0000   0.0000 56412.31  3329.42  354.095   10.611  354.095   10.611 -0.000000 0.000000 
1 1 1    0    7   24 o   23.330   2.9157  302.335   42.147  198.180   80.427  341.768   49.487   19.148   5.4585   27.512   2.0520 -0.000000 0.000000 
1 1 1    0    7   25 o  311.708   8.3062 44267.58  2147.17 43229.77  3728.78 44782.43  2626.30  307.838   13.703  315.578   9.3912 -0.000000 0.000000 
1 1 1    0    7   26 o  374.419   11.227 63280.15  3724.86   0.0000   0.0000 63280.15  3724.86  374.419   11.227  374.419   11.227 -0.000000 0.000000 
1 1 1    0    7   27 o  114.990   2.6899  5901.53  273.963  5930.48  387.344  5872.55  387.541  115.274   3.7935  114.705   3.8145 -0.000000 0.000000 
1 1 1    0    7   28 o   78.215   2.0912  2731.68  144.751  2688.45  204.336  2775.22  205.083   77.589   2.9759   78.842   2.9387 -0.000000 0.000000 
1 1 1    0    7   29 o   5.7423   2.2153   20.222   16.736   26.747   20.188   5.8841   29.926   6.3985   3.0747   5.0861   3.1901 -0.000000 0.000000 
1 1 1    0    7   30 o  102.145   3.6116  4697.61  325.393  4966.18  464.279  4438.33  456.179  105.064   5.0025   99.226   5.2104 -0.000000 0.000000 
1 1 1    0    7   31 o   73.255   2.9435  2420.40  189.818  2386.45  274.055  2451.70  263.161   72.725   4.2778   73.785   4.0445 -0.000000 0.000000 
1 1 1    0    7   32 o   17.971   1.8456  153.001   27.412  139.613   38.969  166.113   38.565   17.064   2.7979   18.878   2.4077 -0.000000 0.000000 
1 1 1    0    7   33 o   25.568   1.8175  296.048   39.664  320.066   62.811  280.117   51.154   26.385   2.7493   24.750   2.3780 -0.000000 0.000000 
1 1 1    0    7   34 o   25.472   2.4987  318.193   49.184  396.624   67.322  228.409   72.030   29.494   2.6181   21.451   4.2566 -0.000000 0.000000 
1 1 1    0    7   35 o   21.806   1.6481  218.287   30.866  195.727   42.513  243.435   44.886   20.549   2.4177   23.063   2.2404 -0.000000 0.000000 
1 1 1    0    7   36 o   8.5095   3.0070   47.957   28.154   38.830   44.037   54.267   36.615   7.8883   4.3422   9.1307   4.1609 -0.000000 0.000000 
1 1 1    0    7   38 o   11.784   2.5338   70.058   31.509  154.534   48.082   6.4759   41.714   17.676   3.4362   5.8912   3.7246 -0.000000 0.000000 
1 1 1    0    7   39 o   13.858   2.9375  103.253   30.321  116.785   51.797   96.199   37.399   14.311   4.6154   13.405   3.6350 -0.000000 0.000000 
1 1 1    0    7   40 o   80.243   3.1923  2948.17  224.896  2613.84  308.990  3324.81  327.960   75.289   4.6629   85.197   4.3613 -0.000000 0.000000 
1 1 1    0    7   41 o   7.2025   2.7913   32.974   25.427   30.883   39.986   34.393   32.947   7.1636   4.0628   7.2414   3.8287 -0.000000 0.000000 
1 1 1    0    7   42 o   37.339   1.8448  632.236   60.365  678.217   88.537  592.295   82.518   38.621   2.6091   36.057   2.6087 -0.000000 0.000000 
1 1 1    0    8    3 o  232.482   10.054 24258.73  2066.67   0.0000   0.0000 24258.73  2066.67  232.482   10.054  232.482   10.054 -0.000000 0.000000 
1 1 1    0    8    6 o  191.960   8.4599 16493.42  1435.62   0.0000   0.0000 16493.42  1435.62  191.960   8.4599  191.960   8.4599 -0.000000 0.000000 
1 1 1    0    8    7 o  237.655   7.2403 25286.90  1521.28 24847.65  2146.87 25729.88  2156.00  235.557   10.309  239.753   10.169 -0.000000 0.000000 
1 1 1    0    8    8 o  250.887   7.6133 28176.69  1688.51 27422.40  2384.11 28935.80  2391.73  247.475   10.898  254.300   10.634 -0.000000 0.000000 
1 1 1    0    8    9 o  336.038   14.283 50628.59  4244.18   0.0000   0.0000 50628.59  4244.18  336.038   14.283  336.038   14.283 -0.000000 0.000000 
1 1 1    0    8   10 o  327.417   13.927 48046.02  4032.45   0.0000   0.0000 48046.02  4032.45  327.417   13.927  327.417   13.927 -0.000000 0.000000 
1 1 1    0    8   11 o  475.715   20.113 101860.00  8461.19   0.0000   0.0000 101860.00  8461.19  475.715   20.113  475.715   20.113 -0.000000 0.000000 
1 1 1    0    8   12 o  448.245   13.466 90766.16  5307.56 80088.32  7503.50 101458.40  7508.54  421.254   20.166  475.236   17.851 -0.000000 0.000000 
1 1 1    0    8   13 o  121.614   3.7862  6588.02  407.966   0.0000   0.0000  6588.02  407.966  121.614   3.7862  121.614   3.7862 -0.000000 0.000000 
1 1 1    0    8   14 o  784.845   33.674 283496.41 23369.10   0.0000   0.0000 283496.41 23369.10  784.845   33.674  784.845   33.674 -0.000000 0.000000 
1 1 1    0    8   15 f  203.935   8.7458 18610.27  1577.09   0.0000   0.0000 18610.27  1577.09  203.935   8.7458  203.935   8.7458 -0.000000 0.000000 
1 1 1    0    8   16 o  159.298   5.3501 11478.16  744.432  9789.00  1068.94 13068.97  1037.35  147.602   8.2141  170.993   6.8572 -0.000000 0.000000 
1 1 1    0    8   17 o  143.962   4.3437  9709.77  502.963  8147.23  881.869 10463.08  612.317  134.682   7.4257  153.243   4.5088 -0.000000 0.000000 
1 1 1    0    8   18 o  162.031   7.0823 11755.23  1014.53   0.0000   0.0000 11755.23  1014.53  162.031   7.0823  162.031   7.0823 -0.000000 0.000000 
1 1 1    0    8   19 o  101.787   3.0447  4601.91  255.553  4707.15  453.975  4553.09  309.195  102.521   5.0143  101.054   3.4550 -0.000000 0.000000 
1 1 1    0    8   20 o   67.370   3.9514  2038.27  234.515   0.0000   0.0000  2038.27  234.515   67.370   3.9514   67.370   3.9514 -0.000000 0.000000 
1 1 1    0    8   21 o   40.690   3.3660  750.736  119.699   0.0000   0.0000  750.736  119.699   40.690   3.3660   40.690   3.3660 -0.000000 0.000000 
1 1 1    0    8   22 o  104.803   3.6739  4930.38  339.522  4698.24  483.547  5156.12  476.837  102.317   5.3559  107.289   5.0305 -0.000000 0.000000 
1 1 1    0    8   23 o  201.746   5.0954 17655.47  866.420 20109.56  1511.88 16455.39  1057.25  211.657   8.0712  191.835   6.2216 -0.000000 0.000000 
1 1 1    0    8   24 o   92.909   2.8129  3767.12  217.154  4129.65  386.272  3599.60  262.575   96.012   4.5542   89.807   3.3029 -0.000000 0.000000 
1 1 1    0    8   25 o   42.531   1.9421  829.532   69.304  757.540  113.580  872.233   87.475   40.921   3.1696   44.141   2.2450 -0.000000 0.000000 
1 1 1    0    8   26 o   35.791   1.9630  537.818   57.160  692.884  106.981  475.865   67.621   39.112   3.1264   32.470   2.3746 -0.000000 0.000000 
1 1 1    0    8   27 o  146.573   4.0433  9543.93  493.686  9873.63  863.356  9383.75  601.779  148.223   6.5894  144.922   4.6876 -0.000000 0.000000 
1 1 1    0    8   28 o   75.463   3.0514  2586.45  200.788  2275.79  292.119  2864.67  276.442   70.998   4.6804   79.929   3.9165 -0.000000 0.000000 
1 1 1    0    8   29 o   71.473   2.3754  2190.40  141.935  2592.43  252.580  2004.86  171.590   76.004   3.7637   66.942   2.8991 -0.000000 0.000000 
1 1 1    0    8   30 o   16.973   3.1875  150.703   41.467  179.992   62.687  127.917   55.293   18.788   4.3155   15.158   4.6922 -0.000000 0.000000 
1 1 1    0    8   31 o   58.219   2.1922  1465.21  106.380  1696.83  189.148  1358.06  128.656   61.391   3.4958   55.048   2.6460 -0.000000 0.000000 
1 1 1    0    8   32 o  163.118   5.1666 11984.62  746.628   0.0000   0.0000 11984.62  746.628  163.118   5.1666  163.118   5.1666 -0.000000 0.000000 
1 1 1    0    8   33 o  105.281   3.6472  4969.84  340.027   0.0000   0.0000  4969.84  340.027  105.281   3.6472  105.281   3.6472 -0.000000 0.000000 
1 1 1    0    8   34 o   4.7905   1.8990   13.669   11.684   15.289   13.782   9.5284   22.034   4.8482   2.4996   4.7327   2.8596 -0.000000 0.000000 
1 1 1    0    8   35 o   5.2816   2.1155   12.103   13.713   6.6749   15.915   27.743   27.015   4.0053   2.4252   6.5579   3.4670 -0.000000 0.000000 
1 1 1    0    8   36 o   72.421   2.6949  2476.99  158.124  2083.48  271.814  2678.29  194.404   67.550   4.5800   77.292   2.8413 -0.000000 0.000000 
1 1 1    0    8   37 o   6.0255   2.4586   3.6082   23.745   44.365   37.205 -24.4027   30.844   8.1953   4.1330   3.8557   2.6642 -0.000000 0.000000 
1 1 1    0    8   39 o   25.092   3.5692  299.191   74.869  299.191   74.869   0.0000   0.0000   25.092   3.5692   25.092   3.5692 -0.000000 0.000000 
1 1 1    0    8   40 o   12.635   3.0336   91.677   29.736   98.187   49.272   87.948   37.293   12.726   4.7034   12.543   3.8325 -0.000000 0.000000 
1 1 1    0    8   41 o   8.0788   2.9432   43.114   27.846   30.809   41.282   53.388   37.720   7.1974   4.1097   8.9602   4.2144 -0.000000 0.000000 
1 1 1    0    8   42 o   24.337   2.7664  276.107   57.788   0.0000   0.0000  276.107   57.788   24.337   2.7664   24.337   2.7664 -0.000000 0.000000 
1 1 1    0    9    5 o  415.354   17.603 77651.22  6465.50   0.0000   0.0000 77651.22  6465.50  415.354   17.603  415.354   17.603 -0.000000 0.000000 
1 1 1    0    9   10 o  293.247   12.527 38513.78  3248.25   0.0000   0.0000 38513.78  3248.25  293.247   12.527  293.247   12.527 -0.000000 0.000000 
1 1 1    0    9   11 o  332.200   14.137 49497.98  4152.97   0.0000   0.0000 49497.98  4152.97  332.200   14.137  332.200   14.137 -0.000000 0.000000 
1 1 1    0    9   12 o  210.502   9.1563 19829.83  1704.08 19829.83  1704.08   0.0000   0.0000  210.502   9.1563  210.502   9.1563 -0.000000 0.000000 
1 1 1    0    9   14 o   93.167   4.4174  3881.83  363.563   0.0000   0.0000  3881.83  363.563   93.167   4.4174   93.167   4.4174 -0.000000 0.000000 
1 1 1    0    9   15 o  262.520   7.2927 31945.54  1560.88 27977.27  2711.95 33911.27  1908.72  249.347   12.317  275.693   7.8113 -0.000000 0.000000 
1 1 1    0    9   16 o  220.594   6.6594 21706.08  1301.71   0.0000   0.0000 21706.08  1301.71  220.594   6.6594  220.594   6.6594 -0.000000 0.000000 
1 1 1    0    9   17 o   59.346   2.8677  1796.24  125.200  1168.81  226.099  2073.71  150.356   50.497   5.1665   68.196   2.4905 -0.000000 0.000000 
1 1 1    0    9   18 o   6.0798   3.0503   24.125   20.205   0.0000   0.0000   24.125   20.205   6.0798   3.0503   6.0798   3.0503 -0.000000 0.000000 
1 1 1    0    9   19 o   51.804   3.6522  1210.34  166.080   0.0000   0.0000  1210.34  166.080   51.804   3.6522   51.804   3.6522 -0.000000 0.000000 
1 1 1    0    9   20 o   90.017   4.6888  3633.12  372.457   0.0000   0.0000  3633.12  372.457   90.017   4.6888   90.017   4.6888 -0.000000 0.000000 
1 1 1    0    9   21 o  222.482   6.8873 22317.70  1351.78 23943.26  1912.73 20695.62  1910.69  230.748   9.3705  214.216   10.096 -0.000000 0.000000 
1 1 1    0    9   22 o   34.019   2.5091  536.865   72.417  455.996  104.241  612.299  100.677   31.316   3.9142   36.723   3.1404 -0.000000 0.000000 
1 1 1    0    9   23 o   13.399   2.8187   79.891   25.080  137.035   55.763   65.401   28.080   15.921   4.5509   10.877   3.3270 -0.000000 0.000000 
1 1 1    0    9   24 o   51.548   2.1522  1180.06   89.834  1226.82  164.163  1160.07  107.330   52.163   3.5831   50.934   2.3851 -0.000000 0.000000 
1 1 1    0    9   25 o   32.852   1.6983  483.106   48.199  509.477   75.750  465.167   62.478   33.570   2.5761   32.134   2.2138 -0.000000 0.000000 
1 1 1    0    9   26 o   71.076   2.7989  2259.25  174.999  2463.47  256.513  2081.44  239.349   74.104   3.9235   68.049   3.9926 -0.000000 0.000000 
1 1 1    0    9   27 f  129.204   4.2958  7517.09  489.440  7130.45  699.692  7887.54  684.892  125.864   6.2966  132.543   5.8453 -0.000000 0.000000 
1 1 1    0    9   28 o   16.615   2.4321  150.881   29.173   69.412   40.940  234.925   41.582   10.524   4.3855   22.706   2.1040 -0.000000 0.000000 
1 1 1    0    9   29 o  175.950   4.8633 14039.08  709.646 13792.82  1234.21 14160.70  867.361  174.265   8.0148  177.636   5.5110 -0.000000 0.000000 
1 1 1    0    9   30 o   94.515   3.4279  4029.64  285.557  3826.93  406.115  4227.87  401.599   92.099   4.9997   96.931   4.6911 -0.000000 0.000000 
1 1 1    0    9   31 o   45.976   2.3728  947.964   96.279   0.0000   0.0000  947.964   96.279   45.976   2.3728   45.976   2.3728 -0.000000 0.000000 
1 1 1    0    9   32 o   26.805   2.2575  326.443   52.853   0.0000   0.0000  326.443   52.853   26.805   2.2575   26.805   2.2575 -0.000000 0.000000 
1 1 1    0    9   33 o   60.303   2.3673  1664.62  116.950  1565.16  203.949  1713.34  142.752   58.754   3.9503   61.852   2.6098 -0.000000 0.000000 
1 1 1    0    9   34 o   4.9012   2.2099  -1.7305   17.544   20.073   36.800  -8.1432   19.958   6.3612   3.7675   3.4412   2.3110 -0.000000 0.000000 
1 1 1    0    9   35 o   54.058   2.3600  1378.82  103.129  1161.44  177.034  1490.47  126.881   50.442   4.0109   57.675   2.4881 -0.000000 0.000000 
1 1 1    0    9   36 o   31.645   1.8879  467.729   50.474  367.992   73.947  554.731   69.064   28.219   3.0405   35.071   2.2387 -0.000000 0.000000 
1 1 1    0    9   37 o   36.955   2.5093  622.763   79.678  525.266  107.403  742.103  118.826   33.622   3.7131   40.287   3.3762 -0.000000 0.000000 
1 1 1    0    9   39 o   78.445   3.0947  2823.51  212.716  3160.27  301.022  2487.63  300.630   83.318   4.0914   73.572   4.6443 -0.000000 0.000000 
1 1 1    0    9   40 f   54.951   2.6338  1385.48  126.500  1222.63  176.678  1556.79  181.204   51.500   3.9156   58.401   3.5237 -0.000000 0.000000 
1 1 1    0    9   41 o   7.8866   4.1093   41.340   37.539   0.0000   0.0000   41.340   37.539   7.8866   4.1093   7.8866   4.1093 -0.000000 0.000000 
1 1 1    0    9   42 o   34.823   2.5176  609.999   66.774  443.043  111.341  703.777   83.446   30.239   4.4236   39.407   2.4053 -0.000000 0.000000 
1 1 1    0   10    4 o  206.622   8.9976 19096.35  1643.65   0.0000   0.0000 19096.35  1643.65  206.622   8.9976  206.622   8.9976 -0.000000 0.000000 
1 1 1    0   10    5 o  624.039   26.450 176489.80 14596.49   0.0000   0.0000 176489.80 14596.49  624.039   26.450  624.039   26.450 -0.000000 0.000000 
1 1 1    0   10    6 o   70.590   4.0758  2235.12  253.523   0.0000   0.0000  2235.12  253.523   70.590   4.0758   70.590   4.0758 -0.000000 0.000000 
1 1 1    0   10    7 o   83.828   4.4909  3147.91  332.083   0.0000   0.0000  3147.91  332.083   83.828   4.4909   83.828   4.4909 -0.000000 0.000000 
1 1 1    0   10    8 o  307.676   13.118 42407.36  3568.97   0.0000   0.0000 42407.36  3568.97  307.676   13.118  307.676   13.118 -0.000000 0.000000 
1 1 1    0   10   10 o  334.742   14.210 50271.32  4206.41 50271.32  4206.41   0.0000   0.0000  334.742   14.210  334.742   14.210 -0.000000 0.000000 
1 1 1    0   10   11 o  414.705   17.562 77419.73  6440.48 77419.73  6440.48   0.0000   0.0000  414.705   17.562  414.705   17.562 -0.000000 0.000000 
1 1 1    0   10   13 o  136.556   4.4454  8345.82  535.351  7706.11  752.380  9001.84  761.913  131.185   6.4954  141.927   6.0711 -0.000000 0.000000 
1 1 1    0   10   14 o  348.902   10.514 55051.29  3221.56 47865.37  4551.35 62266.47  4560.61  325.537   15.831  372.267   13.840 -0.000000 0.000000 
1 1 1    0   10   15 o  396.703   11.527 74842.66  3679.51 61060.23  6379.03 81714.66  4504.36  366.203   19.749  427.203   11.895 -0.000000 0.000000 
1 1 1    0   10   16 o   42.063   2.2445  792.408   83.287   0.0000   0.0000  792.408   83.287   42.063   2.2445   42.063   2.2445 -0.000000 0.000000 
1 1 1    0   10   17 o   70.180   2.7539  2197.71  171.009   0.0000   0.0000  2197.71  171.009   70.180   2.7539   70.180   2.7539 -0.000000 0.000000 
1 1 1    0   10   18 o  149.080   6.8193  9961.60  898.407   0.0000   0.0000  9961.60  898.407  149.080   6.8193  149.080   6.8193 -0.000000 0.000000 
1 1 1    0   10   20 o  254.147   7.8455 29183.08  1759.26 31181.42  2485.32 27176.22  2490.61  263.077   10.679  245.217   11.496 -0.000000 0.000000 
1 1 1    0   10   21 o  123.246   5.8599  6810.84  637.981   0.0000   0.0000  6810.84  637.981  123.246   5.8599  123.246   5.8599 -0.000000 0.000000 
1 1 1    0   10   22 o   8.8718   2.8941   41.621   20.359   67.749   48.628   36.069   22.418   10.201   4.7866   7.5425   3.2547 -0.000000 0.000000 
1 1 1    0   10   23 o  158.894   4.6644 11708.94  602.800 10288.99  1051.78 12403.50  735.598  151.097   7.8885  166.691   4.9799 -0.000000 0.000000 
1 1 1    0   10   24 o   47.428   2.1815  1032.21   82.145  965.138  150.139  1060.87   98.137   46.147   3.7197   48.709   2.2804 -0.000000 0.000000 
1 1 1    0   10   25 o  234.828   7.3049 24968.92  1514.45 23702.81  2151.55 26212.25  2132.10  228.755   10.645  240.901   10.007 -0.000000 0.000000 
1 1 1    0   10   26 o  104.544   4.9823  4902.87  460.107   0.0000   0.0000  4902.87  460.107  104.544   4.9823  104.544   4.9823 -0.000000 0.000000 
1 1 1    0   10   27 o  114.759   3.2663  5779.60  313.726  6258.91  549.027  5547.22  382.286  118.091   5.2597  111.427   3.8744 -0.000000 0.000000 
1 1 1    0   10   28 o   81.544   2.7489  3032.29  183.450  2848.69  321.996  3120.53  223.220   79.506   4.5962   83.582   3.0166 -0.000000 0.000000 
1 1 1    0   10   29 o   69.631   4.0496  2183.78  248.441   0.0000   0.0000  2183.78  248.441   69.631   4.0496   69.631   4.0496 -0.000000 0.000000 
1 1 1    0   10   30 o   44.241   2.3514  877.973   91.776   0.0000   0.0000  877.973   91.776   44.241   2.3514   44.241   2.3514 -0.000000 0.000000 
1 1 1    0   10   31 o   83.828   3.1142  3145.37  231.077   0.0000   0.0000  3145.37  231.077   83.828   3.1142   83.828   3.1142 -0.000000 0.000000 
1 1 1    0   10   32 o   78.879   2.6552  2817.20  173.302  2746.87  301.077  2852.04  211.932   77.946   4.3818   79.813   3.0001 -0.000000 0.000000 
1 1 1    0   10   33 o  106.826   3.6907  5121.91  349.136   0.0000   0.0000  5121.91  349.136  106.826   3.6907  106.826   3.6907 -0.000000 0.000000 
1 1 1    0   10   34 o   14.886   2.6776  105.766   29.159  152.687   52.562   84.906   35.047   17.308   3.9221   12.463   3.6462 -0.000000 0.000000 
1 1 1    0   10   35 f   8.6645   2.6427   50.718   24.210   17.675   43.814   65.243   29.048   6.5819   4.0041   10.747   3.4502 -0.000000 0.000000 
1 1 1    0   10   36 o   33.963   2.4487  531.141   71.327  457.335   98.265  613.330  103.696   31.324   3.6641   36.602   3.2495 -0.000000 0.000000 
1 1 1    0   10   37 o   29.713   2.1687  372.155   52.984  294.463   64.156  538.819   93.965   25.152   2.9832   34.275   3.1486 -0.000000 0.000000 
1 1 1    0   10   38 o   43.453   2.5661  853.225   95.221  649.391  127.020  1114.74  143.874   37.380   3.9260   49.527   3.3054 -0.000000 0.000000 
1 1 1    0   10   39 o   20.078   3.0571  202.756   47.557  180.673   63.273  231.431   72.101   18.650   4.3992   21.506   4.2463 -0.000000 0.000000 
1 1 1    0   10   40 o   30.012   3.7172  425.036   94.972   0.0000   0.0000  425.036   94.972   30.012   3.7172   30.012   3.7172 -0.000000 0.000000 
1 1 1    0   10   41 o   10.399   3.4687   70.417   35.596   60.704   45.742   85.332   56.681   9.4952   4.6195   11.302   5.1756 -0.000000 0.000000 
1 1 1    0   11    3 o   6.1647   2.7837   24.452   16.373   0.0000   0.0000   24.452   16.373   6.1647   2.7837   6.1647   2.7837 -0.000000 0.000000 
1 1 1    0   11    6 o   21.716   3.8103  227.793   66.711   0.0000   0.0000  227.793   66.711   21.716   3.8103   21.716   3.8103 -0.000000 0.000000 
1 1 1    0   11    7 o  168.117   7.5319 12638.86  1119.22   0.0000   0.0000 12638.86  1119.22  168.117   7.5319  168.117   7.5319 -0.000000 0.000000 
1 1 1    0   11   12 o  262.977   7.9753 30996.12  1854.43 30622.05  2617.11 31373.32  2628.04  261.364   11.325  264.589   11.232 -0.000000 0.000000 
1 1 1    0   11   13 o  140.708   6.5115  8861.79  809.585   0.0000   0.0000  8861.79  809.585  140.708   6.5115  140.708   6.5115 -0.000000 0.000000 
1 1 1    0   11   14 f   35.479   2.4131  572.390   74.086  553.401   99.598  595.912  110.850   34.840   3.2867   36.117   3.5342 -0.000000 0.000000 
1 1 1    0   11   15 o  326.152   13.968 47965.41  4028.36   0.0000   0.0000 47965.41  4028.36  326.152   13.968  326.152   13.968 -0.000000 0.000000 
1 1 1    0   11   16 o   61.632   3.9006  1708.04  211.501   0.0000   0.0000  1708.04  211.501   61.632   3.9006   61.632   3.9006 -0.000000 0.000000 
1 1 1    0   11   17 o  153.678   6.9981 10585.50  950.428   0.0000   0.0000 10585.50  950.428  153.678   6.9981  153.678   6.9981 -0.000000 0.000000 
1 1 1    0   11   18 o  264.204   8.0696 31597.07  1873.03 27597.93  2644.13 35624.93  2653.61  247.006   12.122  281.401   10.655 -0.000000 0.000000 
1 1 1    0   11   19 o   78.681   4.2650  2776.82  295.970  2776.82  295.970   0.0000   0.0000   78.681   4.2650   78.681   4.2650 -0.000000 0.000000 
1 1 1    0   11   21 o  277.892   8.2552 34611.17  2032.92   0.0000   0.0000 34611.17  2032.92  277.892   8.2552  277.892   8.2552 -0.000000 0.000000 
1 1 1    0   11   22 o  113.118   3.4244  5869.60  316.361  5341.78  553.670  6125.47  385.487  109.040   5.7551  117.196   3.7128 -0.000000 0.000000 
1 1 1    0   11   23 o   35.662   2.2442  584.347   67.737  552.557  107.397  605.347   87.289   34.714   3.5707   36.610   2.7197 -0.000000 0.000000 
1 1 1    0   11   24 o  178.456   5.6034 14331.22  883.321 13943.95  1260.09 14705.39  1238.59  176.019   8.1014  180.894   7.7434 -0.000000 0.000000 
1 1 1    0   11   25 o   33.710   2.3365  564.261   57.092  431.324  106.622  617.696   67.599   30.301   4.1916   37.118   2.0657 -0.000000 0.000000 
1 1 1    0   11   26 o  134.149   4.6007  9017.04  472.995  6018.78  823.353 10493.93  577.864  114.961   8.1603  153.337   4.2516 -0.000000 0.000000 
1 1 1    0   11   27 o   57.999   2.1093  1467.45  103.414  1646.17  177.490  1375.60  127.244   60.553   3.3239   55.444   2.5976 -0.000000 0.000000 
1 1 1    0   11   28 o   45.805   2.3932  940.483   96.730   0.0000   0.0000  940.483   96.730   45.805   2.3932   45.805   2.3932 -0.000000 0.000000 
1 1 1    0   11   29 o   26.844   3.7466  339.315   84.325   0.0000   0.0000  339.315   84.325   26.844   3.7466   26.844   3.7466 -0.000000 0.000000 
1 1 1    0   11   30 o   32.452   1.7305  478.600   48.632  461.856   73.769  491.471   64.676   31.887   2.6474   33.017   2.2294 -0.000000 0.000000 
1 1 1    0   11   31 f   71.708   2.7036  2451.70  154.914  1972.29  268.758  2690.24  189.576   65.853   4.6495   77.564   2.7605 -0.000000 0.000000 
1 1 1    0   11   32 o   73.116   2.4853  2381.35  151.811  2474.55  263.125  2334.85  185.867   74.038   4.0297   72.194   2.9102 -0.000000 0.000000 
1 1 1    0   11   33 o   11.405   2.6314   58.175   24.029  128.582   46.671   32.780   28.029   15.740   3.8554   7.0700   3.5824 -0.000000 0.000000 
1 1 1    0   11   34 o   77.854   2.7522  2801.68  174.282  2555.80  305.964  2919.78  212.044   74.983   4.6360   80.725   2.9673 -0.000000 0.000000 
1 1 1    0   11   35 o   29.375   2.5303  407.495   61.787  474.956   86.652  337.717   88.127   32.160   3.1007   26.591   3.9994 -0.000000 0.000000 
1 1 1    0   11   36 f   32.689   2.0225  482.299   55.063  507.751   93.610  468.833   68.088   33.222   3.2443   32.156   2.4160 -0.000000 0.000000 
1 1 1    0   11   37 o   54.672   2.2038  1368.49  102.416  1279.65  165.067  1424.10  130.592   53.057   3.5399   56.288   2.6259 -0.000000 0.000000 
1 1 1    0   11   38 o   28.480   2.6587  371.922   65.888   0.0000   0.0000  371.922   65.888   28.480   2.6587   28.480   2.6587 -0.000000 0.000000 
1 1 1    0   11   39 o   33.976   3.9591  543.447  115.206   0.0000   0.0000  543.447  115.206   33.976   3.9591   33.976   3.9591 -0.000000 0.000000 
1 1 1    0   11   40 o   27.052   2.9811  372.014   60.505  457.144   81.384  266.816   90.470   31.476   2.9729   22.627   5.1682 -0.000000 0.000000 
1 1 1    0   11   41 o   52.185   3.7669  1255.39  172.458   0.0000   0.0000  1255.39  172.458   52.185   3.7669   52.185   3.7669 -0.000000 0.000000 
1 1 1    0   12    3 o   42.853   2.8937  826.546  108.957   0.0000   0.0000  826.546  108.957   42.853   2.8937   42.853   2.8937 -0.000000 0.000000 
1 1 1    0   12    5 o  163.821   7.3334 12001.25  1061.88   0.0000   0.0000 12001.25  1061.88  163.821   7.3334  163.821   7.3334 -0.000000 0.000000 
1 1 1    0   12   10 o  321.379   13.701 46347.31  3893.67   0.0000   0.0000 46347.31  3893.67  321.379   13.701  321.379   13.701 -0.000000 0.000000 
1 1 1    0   12   11 o   50.108   3.7004  1133.44  162.578   0.0000   0.0000  1133.44  162.578   50.108   3.7004   50.108   3.7004 -0.000000 0.000000 
1 1 1    0   12   12 o   13.205   5.4665  108.790   63.701   0.0000   0.0000  108.790   63.701   13.205   5.4665   13.205   5.4665 -0.000000 0.000000 
1 1 1    0   12   13 o  115.439   5.5918  5966.38  570.112   0.0000   0.0000  5966.38  570.112  115.439   5.5918  115.439   5.5918 -0.000000 0.000000 
1 1 1    0   12   14 o   66.276   4.0528  1973.64  236.463   0.0000   0.0000  1973.64  236.463   66.276   4.0528   66.276   4.0528 -0.000000 0.000000 
1 1 1    0   12   15 o  269.434   11.628 32659.70  2770.22   0.0000   0.0000 32659.70  2770.22  269.434   11.628  269.434   11.628 -0.000000 0.000000 
1 1 1    0   12   16 o  113.800   5.5386  5802.48  556.647   0.0000   0.0000  5802.48  556.647  113.800   5.5386  113.800   5.5386 -0.000000 0.000000 
1 1 1    0   12   17 o   6.0952   1.8367   21.206   12.072   6.3418   16.591   37.931   17.599   4.0425   2.4614   8.1480   2.7269 -0.000000 0.000000 
1 1 1    0   12   18 o  234.238   5.9742 24149.21  1176.10 26021.59  2041.50 23219.10  1438.86  240.605   9.5902  227.872   7.1270 -0.000000 0.000000 
1 1 1    0   12   19 o   72.211   2.3586  2266.37  142.094  2529.52  251.286  2142.68  172.282   75.147   3.7879   69.275   2.8113 -0.000000 0.000000 
1 1 1    0   12   20 o  156.420   6.8799 10975.47  951.361   0.0000   0.0000 10975.47  951.361  156.420   6.8799  156.420   6.8799 -0.000000 0.000000 
1 1 1    0   12   21 o   61.134   2.4709  1785.68  119.603  1412.75  209.186  1966.81  145.782   55.870   4.2741   66.398   2.4805 -0.000000 0.000000 
1 1 1    0   12   22 o  107.064   4.9683  5136.36  470.000   0.0000   0.0000  5136.36  470.000  107.064   4.9683  107.064   4.9683 -0.000000 0.000000 
1 1 1    0   12   23 o   80.104   2.9044  2865.91  204.957  3062.41  301.070  2696.19  279.802   82.670   4.1248   77.538   4.0900 -0.000000 0.000000 
1 1 1    0   12   24 o  153.502   4.4418 10709.43  562.439 10163.39  978.798 10978.61  687.226  150.234   7.3779  156.769   4.9481 -0.000000 0.000000 
1 1 1    0   12   25 o   54.770   2.2958  1382.16  101.024  1261.87  180.416  1437.11  121.932   52.827   3.8949   56.713   2.4315 -0.000000 0.000000 
1 1 1    0   12   26 o   79.267   2.9293  2805.44  205.535   0.0000   0.0000  2805.44  205.535   79.267   2.9293   79.267   2.9293 -0.000000 0.000000 
1 1 1    0   12   27 o   16.761   2.5297  133.136   35.115   0.0000   0.0000  133.136   35.115   16.761   2.5297   16.761   2.5297 -0.000000 0.000000 
1 1 1    0   12   28 o   16.238   3.4955  147.316   44.131  157.661   59.738  134.889   65.477   17.305   4.4988   15.171   5.3512 -0.000000 0.000000 
1 1 1    0   12   29 o   31.212   1.6489  437.416   44.912  473.456   67.519  408.815   60.149   32.364   2.3790   30.060   2.2838 -0.000000 0.000000 
1 1 1    0   12   30 o   64.290   2.3130  1834.08  124.016  1928.61  216.038  1787.62  151.456   65.398   3.7485   63.183   2.7110 -0.000000 0.000000 
1 1 1    0   12   31 o   13.683   2.8332   96.932   27.732  115.128   51.953   89.682   32.794   14.221   4.6450   13.146   3.2453 -0.000000 0.000000 
1 1 1    0   12   32 o   22.023   1.6682  223.815   31.559  240.038   44.338  207.156   44.930   22.903   2.2286   21.143   2.4829 -0.000000 0.000000 
1 1 1    0   12   33 o   77.507   3.0056  2722.06  205.056  2543.67  289.995  2900.44  289.991   74.891   4.3955   80.123   4.1006 -0.000000 0.000000 
1 1 1    0   12   34 o   71.100   4.0943  2290.58  256.525   0.0000   0.0000  2290.58  256.525   71.100   4.0943   71.100   4.0943 -0.000000 0.000000 
1 1 1    0   12   35 o   84.108   2.8406  3290.50  196.395  2937.48  336.217  3473.34  241.968   80.249   4.7567   87.966   3.1066 -0.000000 0.000000 
1 1 1    0   12   36 o  126.517   3.6201  7170.42  386.325  7710.32  663.171  6893.08  475.302  129.621   5.7881  123.412   4.3496 -0.000000 0.000000 
1 1 1    0   12   37 o   37.585   2.5733  639.753   84.954   0.0000   0.0000  639.753   84.954   37.585   2.5733   37.585   2.5733 -0.000000 0.000000 
1 1 1    0   12   38 o   16.112   3.7116  133.417   46.221   0.0000   0.0000  133.417   46.221   16.112   3.7116   16.112   3.7116 -0.000000 0.000000 
1 1 1    0   12   39 o   60.642   4.1288  1693.24  219.958   0.0000   0.0000  1693.24  219.958   60.642   4.1288   60.642   4.1288 -0.000000 0.000000 
1 1 1    0   12   40 f   5.4790   3.4133   8.9989   33.678   0.0000   0.0000   8.9989   33.678   5.4790   3.4133   5.4790   3.4133 -0.000000 0.000000 
1 1 1    0   12   41 o   7.7683   4.6107   31.860   55.325   0.0000   0.0000   31.860   55.325   7.7683   4.6107   7.7683   4.6107 -0.000000 0.000000 
1 1 1    0   13    9 o   64.427   4.0008  1865.10  226.851   0.0000   0.0000  1865.10  226.851   64.427   4.0008   64.427   4.0008 -0.000000 0.000000 
1 1 1    0   13   10 o   96.424   4.9297  4164.32  419.558   0.0000   0.0000  4164.32  419.558   96.424   4.9297   96.424   4.9297 -0.000000 0.000000 
1 1 1    0   13   11 o  126.923   5.9906  7210.70  671.718   0.0000   0.0000  7210.70  671.718  126.923   5.9906  126.923   5.9906 -0.000000 0.000000 
1 1 1    0   13   12 o   44.172   3.5153  883.128  135.869   0.0000   0.0000  883.128  135.869   44.172   3.5153   44.172   3.5153 -0.000000 0.000000 
1 1 1    0   13   15 o  183.156   8.1630 15052.71  1321.57   0.0000   0.0000 15052.71  1321.57  183.156   8.1630  183.156   8.1630 -0.000000 0.000000 
1 1 1    0   13   16 o  120.150   5.7747  6470.44  612.836   0.0000   0.0000  6470.44  612.836  120.150   5.7747  120.150   5.7747 -0.000000 0.000000 
1 1 1    0   13   17 o   27.163   2.1621  319.859   47.522  285.062   56.952  399.623   86.226   24.921   2.6416   29.406   3.4235 -0.000000 0.000000 
1 1 1    0   13   18 o   12.522   2.0131   79.645   19.417   66.098   26.777   94.669   28.199   11.074   3.1434   13.970   2.5157 -0.000000 0.000000 
1 1 1    0   13   19 o  127.881   3.5746  7315.00  379.887  7304.37  661.558  7320.24  464.017  127.654   5.8646  128.107   4.0886 -0.000000 0.000000 
1 1 1    0   13   20 o  155.136   6.8351 10801.44  937.390   0.0000   0.0000 10801.44  937.390  155.136   6.8351  155.136   6.8351 -0.000000 0.000000 
1 1 1    0   13   21 o  219.693   9.4764 21768.49  1840.78   0.0000   0.0000 21768.49  1840.78  219.693   9.4764  219.693   9.4764 -0.000000 0.000000 
1 1 1    0   13   22 o   80.615   2.7653  3013.28  180.408  2642.02  316.345  3192.22  219.623   76.625   4.6897   84.604   2.9315 -0.000000 0.000000 
1 1 1    0   13   23 o   40.270   2.1779  726.685   77.356   0.0000   0.0000  726.685   77.356   40.270   2.1779   40.270   2.1779 -0.000000 0.000000 
1 1 1    0   13   24 o   34.623   1.6904  538.370   50.447  549.752   79.616  530.735   65.208   34.884   2.6037   34.362   2.1566 -0.000000 0.000000 
1 1 1    0   13   25 o  163.948   5.1833 12026.34  752.851   0.0000   0.0000 12026.34  752.851  163.948   5.1833  163.948   5.1833 -0.000000 0.000000 
1 1 1    0   13   26 o   44.287   2.2971  878.841   89.776   0.0000   0.0000  878.841   89.776   44.287   2.2971   44.287   2.2971 -0.000000 0.000000 
1 1 1    0   13   27 o  192.838   8.6450 16933.80  1473.51   0.0000   0.0000 16933.80  1473.51  192.838   8.6450  192.838   8.6450 -0.000000 0.000000 
1 1 1    0   13   28 o   54.736   3.3396  1349.63  160.926   0.0000   0.0000  1349.63  160.926   54.736   3.3396   54.736   3.3396 -0.000000 0.000000 
1 1 1    0   13   29 o   22.794   2.8864  295.594   41.308  175.913   74.546  348.625   49.622   17.809   5.4015   27.778   2.0370 -0.000000 0.000000 
1 1 1    0   13   30 o   85.175   2.5757  3112.93  185.835  3760.75  322.657  2791.36  227.326   91.448   3.9909   78.902   3.2573 -0.000000 0.000000 
1 1 1    0   13   31 o   13.862   2.0627   94.945   22.179   80.584   29.621  113.273   33.462   12.450   3.0964   15.274   2.7259 -0.000000 0.000000 
1 1 1    0   13   32 f   73.011   2.8806  2411.84  185.256  2321.91  263.497  2499.74  260.513   71.618   4.1760   74.403   3.9690 -0.000000 0.000000 
1 1 1    0   13   33 o   76.782   2.9830  2669.21  201.818  2784.28  285.652  2554.51  285.175   78.482   4.1251   75.083   4.3100 -0.000000 0.000000 
1 1 1    0   13   34 o   64.010   2.5781  1977.15  131.748  1527.79  224.803  2212.23  162.598   57.752   4.4443   70.269   2.6142 -0.000000 0.000000 
1 1 1    0   13   35 o   44.444   2.1535  938.602   75.619  790.213  134.207  1007.62   91.532   41.486   3.7115   47.403   2.1852 -0.000000 0.000000 
1 1 1    0   13   36 o   27.138   2.7409  338.890   64.505   0.0000   0.0000  338.890   64.505   27.138   2.7409   27.138   2.7409 -0.000000 0.000000 
1 1 1    0   13   37 o   27.924   2.6284  357.599   63.843   0.0000   0.0000  357.599   63.843   27.924   2.6284   27.924   2.6284 -0.000000 0.000000 
1 1 1    0   13   38 o   32.190   2.6319  473.402   74.069   0.0000   0.0000  473.402   74.069   32.190   2.6319   32.190   2.6319 -0.000000 0.000000 
1 1 1    0   13   39 o   85.284   4.7994  3367.04  360.810   0.0000   0.0000  3367.04  360.810   85.284   4.7994   85.284   4.7994 -0.000000 0.000000 
1 1 1    0   13   40 o   4.4129   2.9801 -15.3352   34.065   0.0000   0.0000 -15.3352   34.065   4.4129   2.9801   4.4129   2.9801 -0.000000 0.000000 
1 1 1    0   14    5 o   22.604   4.3260  250.336   77.613   0.0000   0.0000  250.336   77.613   22.604   4.3260   22.604   4.3260 -0.000000 0.000000 
1 1 1    0   14    6 o  252.814   10.892 28640.41  2434.76   0.0000   0.0000 28640.41  2434.76  252.814   10.892  252.814   10.892 -0.000000 0.000000 
1 1 1    0   14    7 o  158.705   7.1800 11273.23  1007.09   0.0000   0.0000 11273.23  1007.09  158.705   7.1800  158.705   7.1800 -0.000000 0.000000 
1 1 1    0   14    8 o   12.512   5.5252  100.083   64.528   0.0000   0.0000  100.083   64.528   12.512   5.5252   12.512   5.5252 -0.000000 0.000000 
1 1 1    0   14    9 o  171.591   7.6833 13183.12  1165.30   0.0000   0.0000 13183.12  1165.30  171.591   7.6833  171.591   7.6833 -0.000000 0.000000 
1 1 1    0   14   10 o  295.618   12.685 39307.70  3315.70   0.0000   0.0000 39307.70  3315.70  295.618   12.685  295.618   12.685 -0.000000 0.000000 
1 1 1    0   14   11 o   57.765   3.8339  1502.09  194.663   0.0000   0.0000  1502.09  194.663   57.765   3.8339   57.765   3.8339 -0.000000 0.000000 
1 1 1    0   14   14 o   42.406   3.6403  816.671  134.747   0.0000   0.0000  816.671  134.747   42.406   3.6403   42.406   3.6403 -0.000000 0.000000 
1 1 1    0   14   15 o  179.559   8.0309 14473.69  1274.59   0.0000   0.0000 14473.69  1274.59  179.559   8.0309  179.559   8.0309 -0.000000 0.000000 
1 1 1    0   14   16 o   56.332   3.5698  1427.27  176.915   0.0000   0.0000  1427.27  176.915   56.332   3.5698   56.332   3.5698 -0.000000 0.000000 
1 1 1    0   14   17 o  316.662   13.684 45537.13  3831.43   0.0000   0.0000 45537.13  3831.43  316.662   13.684  316.662   13.684 -0.000000 0.000000 
1 1 1    0   14   19 o  146.702   6.5079  9655.16  843.943   0.0000   0.0000  9655.16  843.943  146.702   6.5079  146.702   6.5079 -0.000000 0.000000 
1 1 1    0   14   20 o  113.070   3.6642  5702.67  367.004   0.0000   0.0000  5702.67  367.004  113.070   3.6642  113.070   3.6642 -0.000000 0.000000 
1 1 1    0   14   21 o   91.611   4.4107  3759.68  356.897   0.0000   0.0000  3759.68  356.897   91.611   4.4107   91.611   4.4107 -0.000000 0.000000 
1 1 1    0   14   22 o  126.580   4.0676  7149.73  456.111   0.0000   0.0000  7149.73  456.111  126.580   4.0676  126.580   4.0676 -0.000000 0.000000 
1 1 1    0   14   23 o   90.479   3.3193  3654.93  265.861   0.0000   0.0000  3654.93  265.861   90.479   3.3193   90.479   3.3193 -0.000000 0.000000 
1 1 1    0   14   24 o   9.5733   3.3045   53.042   25.303   0.0000   0.0000   53.042   25.303   9.5733   3.3045   9.5733   3.3045 -0.000000 0.000000 
1 1 1    0   14   25 o   89.188   3.1276  3800.54  221.915  3000.60  386.587  4193.69  271.015   81.439   5.4005   96.937   3.1562 -0.000000 0.000000 
1 1 1    0   14   26 o   56.442   2.6377  1609.23  112.036  1065.61  197.047  1868.93  136.193   48.181   4.7091   64.703   2.3778 -0.000000 0.000000 
1 1 1    0   14   27 o  125.250   4.1778  7083.08  461.359  6532.79  646.950  7652.52  658.114  120.200   6.0973  130.300   5.7131 -0.000000 0.000000 
1 1 1    0   14   28 o   18.415   2.8101  191.055   33.834  133.760   62.978  214.300   40.115   15.189   5.1988   21.642   2.1352 -0.000000 0.000000 
1 1 1    0   14   29 o  159.772   4.5832 11805.78  603.232 10993.64  1044.82 12211.86  738.807  154.848   7.6414  164.695   5.0629 -0.000000 0.000000 
1 1 1    0   14   30 f  168.909   7.6257 13092.83  1138.40   0.0000   0.0000 13092.83  1138.40  168.909   7.6257  168.909   7.6257 -0.000000 0.000000 
1 1 1    0   14   31 o   63.212   3.6703  1804.72  204.419   0.0000   0.0000  1804.72  204.419   63.212   3.6703   63.212   3.6703 -0.000000 0.000000 
1 1 1    0   14   32 o   54.286   2.5301  1321.82  121.356   0.0000   0.0000  1321.82  121.356   54.286   2.5301   54.286   2.5301 -0.000000 0.000000 
1 1 1    0   14   33 o   70.856   2.8855  2252.43  180.862   0.0000   0.0000  2252.43  180.862   70.856   2.8855   70.856   2.8855 -0.000000 0.000000 
1 1 1    0   14   34 o   14.311   3.6191  107.297   39.768   0.0000   0.0000  107.297   39.768   14.311   3.6191   14.311   3.6191 -0.000000 0.000000 
1 1 1    0   14   35 o   58.135   2.7041  1519.29  138.900   0.0000   0.0000  1519.29  138.900   58.135   2.7041   58.135   2.7041 -0.000000 0.000000 
1 1 1    0   14   36 o   25.127   2.8280  292.789   61.041   0.0000   0.0000  292.789   61.041   25.127   2.8280   25.127   2.8280 -0.000000 0.000000 
1 1 1    0   14   37 f   31.778   2.6280  460.963   72.988   0.0000   0.0000  460.963   72.988   31.778   2.6280   31.778   2.6280 -0.000000 0.000000 
1 1 1    0   14   38 o   4.8202   3.1348  -2.0608   32.283   0.0000   0.0000  -2.0608   32.283   4.8202   3.1348   4.8202   3.1348 -0.000000 0.000000 
1 1 1    0   14   39 o   6.9720   3.8711   30.453   35.343   0.0000   0.0000   30.453   35.343   6.9720   3.8711   6.9720   3.8711 -0.000000 0.000000 
1 1 1    0   14   40 o   49.680   3.8768  1142.75  168.622   0.0000   0.0000  1142.75  168.622   49.680   3.8768   49.680   3.8768 -0.000000 0.000000 
1 1 1    0   15    2 o  339.412   14.442 51819.44  4334.55   0.0000   0.0000 51819.44  4334.55  339.412   14.442  339.412   14.442 -0.000000 0.000000 
1 1 1    0   15    3 o   80.602   4.3233  2911.26  307.386   0.0000   0.0000  2911.26  307.386   80.602   4.3233   80.602   4.3233 -0.000000 0.000000 
1 1 1    0   15    4 o   75.744   4.1977  2572.35  280.338   0.0000   0.0000  2572.35  280.338   75.744   4.1977   75.744   4.1977 -0.000000 0.000000 
1 1 1    0   15    5 o  126.657   5.9408  7179.52  664.784   0.0000   0.0000  7179.52  664.784  126.657   5.9408  126.657   5.9408 -0.000000 0.000000 
1 1 1    0   15    6 o  316.763   13.538 45133.61  3792.08   0.0000   0.0000 45133.61  3792.08  316.763   13.538  316.763   13.538 -0.000000 0.000000 
1 1 1    0   15    7 o  204.452   8.9717 18731.77  1621.60   0.0000   0.0000 18731.77  1621.60  204.452   8.9717  204.452   8.9717 -0.000000 0.000000 
1 1 1    0   15    8 o   20.441   2.5583  194.118   44.467   0.0000   0.0000  194.118   44.467   20.441   2.5583   20.441   2.5583 -0.000000 0.000000 
1 1 1    0   15   10 o   46.984   3.6717  998.638  151.029   0.0000   0.0000  998.638  151.029   46.984   3.6717   46.984   3.6717 -0.000000 0.000000 
1 1 1    0   15   11 o  348.508   14.933 54936.32  4601.70   0.0000   0.0000 54936.32  4601.70  348.508   14.933  348.508   14.933 -0.000000 0.000000 
1 1 1    0   15   12 f   92.759   4.8175  3857.09  394.345   0.0000   0.0000  3857.09  394.345   92.759   4.8175   92.759   4.8175 -0.000000 0.000000 
1 1 1    0   15   13 o   23.696   2.5453  257.924   51.993   0.0000   0.0000  257.924   51.993   23.696   2.5453   23.696   2.5453 -0.000000 0.000000 
1 1 1    0   15   14 o  112.641   5.5119  5687.37  548.283   0.0000   0.0000  5687.37  548.283  112.641   5.5119  112.641   5.5119 -0.000000 0.000000 
1 1 1    0   15   15 o   59.606   4.0414  1601.27  211.643   0.0000   0.0000  1601.27  211.643   59.606   4.0414   59.606   4.0414 -0.000000 0.000000 
1 1 1    0   15   19 o  134.564   4.0270  8075.86  480.194   0.0000   0.0000  8075.86  480.194  134.564   4.0270  134.564   4.0270 -0.000000 0.000000 
1 1 1    0   15   20 o   30.244   2.1340  412.320   56.654   0.0000   0.0000  412.320   56.654   30.244   2.1340   30.244   2.1340 -0.000000 0.000000 
1 1 1    0   15   21 o  117.854   3.9152  6198.26  408.695   0.0000   0.0000  6198.26  408.695  117.854   3.9152  117.854   3.9152 -0.000000 0.000000 
1 1 1    0   15   22 o  192.148   8.3627 16646.84  1420.67   0.0000   0.0000 16646.84  1420.67  192.148   8.3627  192.148   8.3627 -0.000000 0.000000 
1 1 1    0   15   23 o   67.894   2.7021  2058.72  162.315   0.0000   0.0000  2058.72  162.315   67.894   2.7021   67.894   2.7021 -0.000000 0.000000 
1 1 1    0   15   24 o   64.265   2.6557  1845.50  150.954   0.0000   0.0000  1845.50  150.954   64.265   2.6557   64.265   2.6557 -0.000000 0.000000 
1 1 1    0   15   25 o  112.819   3.8285  5691.95  382.529   0.0000   0.0000  5691.95  382.529  112.819   3.8285  112.819   3.8285 -0.000000 0.000000 
1 1 1    0   15   26 o  181.144   8.2018 14929.57  1313.06   0.0000   0.0000 14929.57  1313.06  181.144   8.2018  181.144   8.2018 -0.000000 0.000000 
1 1 1    0   15   27 o   44.019   2.3158  869.054   89.945   0.0000   0.0000  869.054   89.945   44.019   2.3158   44.019   2.3158 -0.000000 0.000000 
1 1 1    0   15   28 o   6.5963   3.1536   28.462   21.209   0.0000   0.0000   28.462   21.209   6.5963   3.1536   6.5963   3.1536 -0.000000 0.000000 
1 1 1    0   15   29 o   77.466   4.0306  2705.89  275.533   0.0000   0.0000  2705.89  275.533   77.466   4.0306   77.466   4.0306 -0.000000 0.000000 
1 1 1    0   15   30 o   30.285   2.8813  419.891   75.871   0.0000   0.0000  419.891   75.871   30.285   2.8813   30.285   2.8813 -0.000000 0.000000 
1 1 1    0   15   31 o  110.731   3.8150  5508.34  374.094   0.0000   0.0000  5508.34  374.094  110.731   3.8150  110.731   3.8150 -0.000000 0.000000 
1 1 1    0   15   32 f   3.7606   2.4869  -5.2071   21.639   0.0000   0.0000  -5.2071   21.639   3.7606   2.4869   3.7606   2.4869 -0.000000 0.000000 
1 1 1    0   15   33 o   52.335   2.5741  1230.76  118.961   0.0000   0.0000  1230.76  118.961   52.335   2.5741   52.335   2.5741 -0.000000 0.000000 
1 1 1    0   15   34 o   7.4154   3.8563   35.979   33.010   0.0000   0.0000   35.979   33.010   7.4154   3.8563   7.4154   3.8563 -0.000000 0.000000 
1 1 1    0   15   35 f   16.397   3.4791  135.254   44.541   0.0000   0.0000  135.254   44.541   16.397   3.4791   16.397   3.4791 -0.000000 0.000000 
1 1 1    0   15   36 o   90.485   3.3636  3691.88  269.404   0.0000   0.0000  3691.88  269.404   90.485   3.3636   90.485   3.3636 -0.000000 0.000000 
1 1 1    0   15   37 o   42.700   2.5910  825.797   97.410   0.0000   0.0000  825.797   97.410   42.700   2.5910   42.700   2.5910 -0.000000 0.000000 
1 1 1    0   15   38 o   15.648   3.8612  128.451   46.446   0.0000   0.0000  128.451   46.446   15.648   3.8612   15.648   3.8612 -0.000000 0.000000 
1 1 1    0   15   39 o   11.348   4.8416   83.474   49.703   0.0000   0.0000   83.474   49.703   11.348   4.8416   11.348   4.8416 -0.000000 0.000000 
1 1 1    0   16    5 o   79.207   4.3296  2812.86  302.426   0.0000   0.0000  2812.86  302.426   79.207   4.3296   79.207   4.3296 -0.000000 0.000000 
1 1 1    0   16    6 o  297.574   12.768 39872.43  3359.49   0.0000   0.0000 39872.43  3359.49  297.574   12.768  297.574   12.768 -0.000000 0.000000 
1 1 1    0   16    7 o   85.463   4.5771  3274.29  345.064   0.0000   0.0000  3274.29  345.064   85.463   4.5771   85.463   4.5771 -0.000000 0.000000 
1 1 1    0   16    9 o   34.941   3.6495  559.990  110.400   0.0000   0.0000  559.990  110.400   34.941   3.6495   34.941   3.6495 -0.000000 0.000000 
1 1 1    0   16   10 o   17.107   5.1701  161.159   68.502   0.0000   0.0000  161.159   68.502   17.107   5.1701   17.107   5.1701 -0.000000 0.000000 
1 1 1    0   16   12 o   59.870   3.8913  1613.39  204.864   0.0000   0.0000  1613.39  204.864   59.870   3.8913   59.870   3.8913 -0.000000 0.000000 
1 1 1    0   16   13 o  101.769   5.1321  4643.42  461.071   0.0000   0.0000  4643.42  461.071  101.769   5.1321  101.769   5.1321 -0.000000 0.000000 
1 1 1    0   16   18 o   59.983   3.9782  1621.25  209.748   0.0000   0.0000  1621.25  209.748   59.983   3.9782   59.983   3.9782 -0.000000 0.000000 
1 1 1    0   16   20 o  167.770   4.8497 12563.39  721.098   0.0000   0.0000 12563.39  721.098  167.770   4.8497  167.770   4.8497 -0.000000 0.000000 
1 1 1    0   16   21 o   24.058   2.2844  264.025   47.789   0.0000   0.0000  264.025   47.789   24.058   2.2844   24.058   2.2844 -0.000000 0.000000 
1 1 1    0   16   22 o   40.949   2.8900  756.539  103.880   0.0000   0.0000  756.539  103.880   40.949   2.8900   40.949   2.8900 -0.000000 0.000000 
1 1 1    0   16   23 o   30.675   2.1936  424.519   59.047   0.0000   0.0000  424.519   59.047   30.675   2.1936   30.675   2.1936 -0.000000 0.000000 
1 1 1    0   16   24 o  162.928   5.2277 11904.87  754.526   0.0000   0.0000 11904.87  754.526  162.928   5.2277  162.928   5.2277 -0.000000 0.000000 
1 1 1    0   16   25 o   67.581   4.1651  2060.21  247.761   0.0000   0.0000  2060.21  247.761   67.581   4.1651   67.581   4.1651 -0.000000 0.000000 
1 1 1    0   16   26 o   68.830   2.6877  2118.28  163.699   0.0000   0.0000  2118.28  163.699   68.830   2.6877   68.830   2.6877 -0.000000 0.000000 
1 1 1    0   16   27 o   28.381   2.7268  368.469   67.261   0.0000   0.0000  368.469   67.261   28.381   2.7268   28.381   2.7268 -0.000000 0.000000 
1 1 1    0   16   28 o   40.584   2.9269  745.412  104.211   0.0000   0.0000  745.412  104.211   40.584   2.9269   40.584   2.9269 -0.000000 0.000000 
1 1 1    0   16   29 o  107.937   3.6845  5226.29  352.198   0.0000   0.0000  5226.29  352.198  107.937   3.6845  107.937   3.6845 -0.000000 0.000000 
1 1 1    0   16   30 o   28.126   2.3406  359.486   57.523   0.0000   0.0000  359.486   57.523   28.126   2.3406   28.126   2.3406 -0.000000 0.000000 
1 1 1    0   16   31 o   95.822   3.4084  4119.73  289.170   0.0000   0.0000  4119.73  289.170   95.822   3.4084   95.822   3.4084 -0.000000 0.000000 
1 1 1    0   16   32 o   68.908   2.8394  2131.03  173.061   0.0000   0.0000  2131.03  173.061   68.908   2.8394   68.908   2.8394 -0.000000 0.000000 
1 1 1    0   16   33 o   56.040   2.6274  1410.76  130.083   0.0000   0.0000  1410.76  130.083   56.040   2.6274   56.040   2.6274 -0.000000 0.000000 
1 1 1    0   16   34 o   39.384   2.5006  700.491   86.638   0.0000   0.0000  700.491   86.638   39.384   2.5006   39.384   2.5006 -0.000000 0.000000 
1 1 1    0   16   35 o   71.249   2.9317  2283.91  184.762   0.0000   0.0000  2283.91  184.762   71.249   2.9317   71.249   2.9317 -0.000000 0.000000 
1 1 1    0   16   36 o   80.846   3.1535  2950.52  225.601   0.0000   0.0000  2950.52  225.601   80.846   3.1535   80.846   3.1535 -0.000000 0.000000 
1 1 1    0   16   37 o   4.5237   2.9383  -1.5995   28.244   0.0000   0.0000  -1.5995   28.244   4.5237   2.9383   4.5237   2.9383 -0.000000 0.000000 
1 1 1    0   16   38 o   73.668   4.3160  2502.82  280.106   0.0000   0.0000  2502.82  280.106   73.668   4.3160   73.668   4.3160 -0.000000 0.000000 
1 1 1    0   17    1 o  312.956   13.384 44155.41  3703.81   0.0000   0.0000 44155.41  3703.81  312.956   13.384  312.956   13.384 -0.000000 0.000000 
1 1 1    0   17    3 o  157.449   7.0829 11104.17  985.673   0.0000   0.0000 11104.17  985.673  157.449   7.0829  157.449   7.0829 -0.000000 0.000000 
1 1 1    0   17    4 o  367.979   15.730 61299.55  5118.40   0.0000   0.0000 61299.55  5118.40  367.979   15.730  367.979   15.730 -0.000000 0.000000 
1 1 1    0   17    6 o  170.256   7.6241 12993.00  1147.33   0.0000   0.0000 12993.00  1147.33  170.256   7.6241  170.256   7.6241 -0.000000 0.000000 
1 1 1    0   17    7 f  217.255   9.5062 21206.43  1825.85   0.0000   0.0000 21206.43  1825.85  217.255   9.5062  217.255   9.5062 -0.000000 0.000000 
1 1 1    0   17    8 o   17.373   2.6264  142.939   37.777   0.0000   0.0000  142.939   37.777   17.373   2.6264   17.373   2.6264 -0.000000 0.000000 
1 1 1    0   17    9 o  311.139   13.410 43831.69  3689.22   0.0000   0.0000 43831.69  3689.22  311.139   13.410  311.139   13.410 -0.000000 0.000000 
1 1 1    0   17   11 o  138.730   6.4506  8630.11  790.699   0.0000   0.0000  8630.11  790.699  138.730   6.4506  138.730   6.4506 -0.000000 0.000000 
1 1 1    0   17   15 o   93.585   4.8928  3930.22  404.044   0.0000   0.0000  3930.22  404.044   93.585   4.8928   93.585   4.8928 -0.000000 0.000000 
1 1 1    0   17   16 o   88.217   4.7367  3493.48  368.592   0.0000   0.0000  3493.48  368.592   88.217   4.7367   88.217   4.7367 -0.000000 0.000000 
1 1 1    0   17   17 o   9.6149   5.1607   58.609   60.654   0.0000   0.0000   58.609   60.654   9.6149   5.1607   9.6149   5.1607 -0.000000 0.000000 
1 1 1    0   17   18 f   75.636   4.3698  2570.42  291.235   0.0000   0.0000  2570.42  291.235   75.636   4.3698   75.636   4.3698 -0.000000 0.000000 
1 1 1    0   17   19 o  130.790   6.2061  7682.57  717.036   0.0000   0.0000  7682.57  717.036  130.790   6.2061  130.790   6.2061 -0.000000 0.000000 
1 1 1    0   17   20 o   82.894   4.5853  3087.78  335.141   0.0000   0.0000  3087.78  335.141   82.894   4.5853   82.894   4.5853 -0.000000 0.000000 
1 1 1    0   17   21 o  121.338   3.9573  6574.81  425.340   0.0000   0.0000  6574.81  425.340  121.338   3.9573  121.338   3.9573 -0.000000 0.000000 
1 1 1    0   17   22 o   35.817   2.1659  576.290   68.307   0.0000   0.0000  576.290   68.307   35.817   2.1659   35.817   2.1659 -0.000000 0.000000 
1 1 1    0   17   23 o   62.482   3.4754  1754.67  191.456   0.0000   0.0000  1754.67  191.456   62.482   3.4754   62.482   3.4754 -0.000000 0.000000 
1 1 1    0   17   24 o   47.755   2.3192  1021.11   97.813   0.0000   0.0000  1021.11   97.813   47.755   2.3192   47.755   2.3192 -0.000000 0.000000 
1 1 1    0   17   25 o   4.4384   3.0704 -33.7103   41.276   0.0000   0.0000 -33.7103   41.276   4.4384   3.0704   4.4384   3.0704 -0.000000 0.000000 
1 1 1    0   17   26 o   23.866   2.6694  262.906   54.754   0.0000   0.0000  262.906   54.754   23.866   2.6694   23.866   2.6694 -0.000000 0.000000 
1 1 1    0   17   27 o   29.310   1.8377  386.466   47.396   0.0000   0.0000  386.466   47.396   29.310   1.8377   29.310   1.8377 -0.000000 0.000000 
1 1 1    0   17   28 o   7.2398   3.2807   33.899   22.749   0.0000   0.0000   33.899   22.749   7.2398   3.2807   7.2398   3.2807 -0.000000 0.000000 
1 1 1    0   17   29 o   35.601   2.2831  571.175   71.492   0.0000   0.0000  571.175   71.492   35.601   2.2831   35.601   2.2831 -0.000000 0.000000 
1 1 1    0   17   30 f   66.997   2.7647  2012.00  163.833   0.0000   0.0000  2012.00  163.833   66.997   2.7647   66.997   2.7647 -0.000000 0.000000 
1 1 1    0   17   31 o   6.9576   3.5641   31.729   27.918   0.0000   0.0000   31.729   27.918   6.9576   3.5641   6.9576   3.5641 -0.000000 0.000000 
1 1 1    0   17   32 o   7.3734   3.6448   35.846   28.664   0.0000   0.0000   35.846   28.664   7.3734   3.6448   7.3734   3.6448 -0.000000 0.000000 
1 1 1    0   17   33 o   35.592   2.0709  570.086   64.942   0.0000   0.0000  570.086   64.942   35.592   2.0709   35.592   2.0709 -0.000000 0.000000 
1 1 1    0   17   34 o   33.251   2.4774  501.722   72.210   0.0000   0.0000  501.722   72.210   33.251   2.4774   33.251   2.4774 -0.000000 0.000000 
1 1 1    0   17   35 o   19.717   2.7488  183.693   45.450   0.0000   0.0000  183.693   45.450   19.717   2.7488   19.717   2.7488 -0.000000 0.000000 
1 1 1    0   17   36 o   9.6504   4.3765   61.292   40.488   0.0000   0.0000   61.292   40.488   9.6504   4.3765   9.6504   4.3765 -0.000000 0.000000 
1 1 1    0   17   37 o   10.429   4.3617   69.502   40.471   0.0000   0.0000   69.502   40.471   10.429   4.3617   10.429   4.3617 -0.000000 0.000000 
1 1 1    0   17   38 f   6.8029   3.8706   27.721   36.446   0.0000   0.0000   27.721   36.446   6.8029   3.8706   6.8029   3.8706 -0.000000 0.000000 
1 1 1    0   18    1 o  330.526   14.167 49456.78  4140.43   0.0000   0.0000 49456.78  4140.43  330.526   14.167  330.526   14.167 -0.000000 0.000000 
1 1 1    0   18    3 o  222.942   9.7011 22349.22  1912.16   0.0000   0.0000 22349.22  1912.16  222.942   9.7011  222.942   9.7011 -0.000000 0.000000 
1 1 1    0   18    5 o  175.127   7.8102 13763.16  1209.01   0.0000   0.0000 13763.16  1209.01  175.127   7.8102  175.127   7.8102 -0.000000 0.000000 
1 1 1    0   18    7 o   76.673   4.3221  2638.74  292.117   0.0000   0.0000  2638.74  292.117   76.673   4.3221   76.673   4.3221 -0.000000 0.000000 
1 1 1    0   18    8 o   19.934   2.5047  184.695   42.435   0.0000   0.0000  184.695   42.435   19.934   2.5047   19.934   2.5047 -0.000000 0.000000 
1 1 1    0   18    9 o   4.1189   2.9038 -50.0001   42.172   0.0000   0.0000 -50.0001   42.172   4.1189   2.9038   4.1189   2.9038 -0.000000 0.000000 
1 1 1    0   18   13 o   11.043   3.2376   66.426   27.578   0.0000   0.0000   66.426   27.578   11.043   3.2376   11.043   3.2376 -0.000000 0.000000 
1 1 1    0   18   14 o  169.459   7.6542 12909.29  1146.37   0.0000   0.0000 12909.29  1146.37  169.459   7.6542  169.459   7.6542 -0.000000 0.000000 
1 1 1    0   18   15 o   57.367   3.9180  1484.01  197.443   0.0000   0.0000  1484.01  197.443   57.367   3.9180   57.367   3.9180 -0.000000 0.000000 
1 1 1    0   18   16 o  269.996   11.750 33028.70  2804.91   0.0000   0.0000 33028.70  2804.91  269.996   11.750  269.996   11.750 -0.000000 0.000000 
1 1 1    0   18   17 o  140.061   6.5529  8809.35  810.897   0.0000   0.0000  8809.35  810.897  140.061   6.5529  140.061   6.5529 -0.000000 0.000000 
1 1 1    0   18   18 o   11.919   5.6188   92.716   67.089   0.0000   0.0000   92.716   67.089   11.919   5.6188   11.919   5.6188 -0.000000 0.000000 
1 1 1    0   18   19 o   12.385   3.3269   81.317   31.617   0.0000   0.0000   81.317   31.617   12.385   3.3269   12.385   3.3269 -0.000000 0.000000 
1 1 1    0   18   20 f  232.361   10.261 24553.56  2107.68   0.0000   0.0000 24553.56  2107.68  232.361   10.261  232.361   10.261 -0.000000 0.000000 
1 1 1    0   18   21 o   66.205   4.1366  1975.42  240.996   0.0000   0.0000  1975.42  240.996   66.205   4.1366   66.205   4.1366 -0.000000 0.000000 
1 1 1    0   18   22 o  136.356   4.5023  8325.18  543.781   0.0000   0.0000  8325.18  543.781  136.356   4.5023  136.356   4.5023 -0.000000 0.000000 
1 1 1    0   18   23 o   21.577   2.8265  217.520   51.580   0.0000   0.0000  217.520   51.580   21.577   2.8265   21.577   2.8265 -0.000000 0.000000 
1 1 1    0   18   25 o   87.928   4.3509  3483.52  337.797   0.0000   0.0000  3483.52  337.797   87.928   4.3509   87.928   4.3509 -0.000000 0.000000 
1 1 1    0   18   26 o   11.025   3.0902   65.384   26.182   0.0000   0.0000   65.384   26.182   11.025   3.0902   11.025   3.0902 -0.000000 0.000000 
1 1 1    0   18   27 o   30.303   2.2535  415.402   59.864   0.0000   0.0000  415.402   59.864   30.303   2.2535   30.303   2.2535 -0.000000 0.000000 
1 1 1    0   18   28 o   93.977   3.3382  3959.46  277.764   0.0000   0.0000  3959.46  277.764   93.977   3.3382   93.977   3.3382 -0.000000 0.000000 
1 1 1    0   18   29 o   7.5440   2.7960   33.980   17.387   0.0000   0.0000   33.980   17.387   7.5440   2.7960   7.5440   2.7960 -0.000000 0.000000 
1 1 1    0   18   30 o   93.166   3.2813  3894.90  270.681   0.0000   0.0000  3894.90  270.681   93.166   3.2813   93.166   3.2813 -0.000000 0.000000 
1 1 1    0   18   31 o   60.384   2.6526  1636.71  141.598   0.0000   0.0000  1636.71  141.598   60.384   2.6526   60.384   2.6526 -0.000000 0.000000 
1 1 1    0   18   32 o   11.123   3.7130   71.085   32.689   0.0000   0.0000   71.085   32.689   11.123   3.7130   11.123   3.7130 -0.000000 0.000000 
1 1 1    0   18   33 o   57.415   2.6138  1481.41  132.626   0.0000   0.0000  1481.41  132.626   57.415   2.6138   57.415   2.6138 -0.000000 0.000000 
1 1 1    0   18   34 o   43.004   3.2341  843.520  121.890   0.0000   0.0000  843.520  121.890   43.004   3.2341   43.004   3.2341 -0.000000 0.000000 
1 1 1    0   18   35 o   41.896   3.2752  804.676  120.128   0.0000   0.0000  804.676  120.128   41.896   3.2752   41.896   3.2752 -0.000000 0.000000 
1 1 1    0   18   36 o   5.9329   3.3983   20.435   28.344   0.0000   0.0000   20.435   28.344   5.9329   3.3983   5.9329   3.3983 -0.000000 0.000000 
1 1 1    0   18   37 o   35.840   2.5953  585.141   81.599   0.0000   0.0000  585.141   81.599   35.840   2.5953   35.840   2.5953 -0.000000 0.000000 
1 1 1    0   19    1 o   28.211   3.4731  369.418   83.461   0.0000   0.0000  369.418   83.461   28.211   3.4731   28.211   3.4731 -0.000000 0.000000 
1 1 1    0   19    3 o  129.769   6.0472  7547.75  693.356   0.0000   0.0000  7547.75  693.356  129.769   6.0472  129.769   6.0472 -0.000000 0.000000 
1 1 1    0   19    4 o  106.351   5.2168  5069.19  489.936   0.0000   0.0000  5069.19  489.936  106.351   5.2168  106.351   5.2168 -0.000000 0.000000 
1 1 1    0   19    5 o   47.023   3.1461  995.630  130.010   0.0000   0.0000  995.630  130.010   47.023   3.1461   47.023   3.1461 -0.000000 0.000000 
1 1 1    0   19    6 o  141.356   6.5332  8961.79  816.035   0.0000   0.0000  8961.79  816.035  141.356   6.5332  141.356   6.5332 -0.000000 0.000000 
1 1 1    0   19   10 f   11.304   3.1507   68.474   27.361   0.0000   0.0000   68.474   27.361   11.304   3.1507   11.304   3.1507 -0.000000 0.000000 
1 1 1    0   19   11 o   75.550   4.3236  2564.02  287.875   0.0000   0.0000  2564.02  287.875   75.550   4.3236   75.550   4.3236 -0.000000 0.000000 
1 1 1    0   19   12 o   90.617   4.7795  3685.12  382.124   0.0000   0.0000  3685.12  382.124   90.617   4.7795   90.617   4.7795 -0.000000 0.000000 
1 1 1    0   19   13 o   4.9135   3.3843 -36.7352   48.844   0.0000   0.0000 -36.7352   48.844   4.9135   3.3843   4.9135   3.3843 -0.000000 0.000000 
1 1 1    0   19   14 o   22.557   2.6442  235.213   51.056   0.0000   0.0000  235.213   51.056   22.557   2.6442   22.557   2.6442 -0.000000 0.000000 
1 1 1    0   19   15 o  127.319   6.0696  7274.82  682.628   0.0000   0.0000  7274.82  682.628  127.319   6.0696  127.319   6.0696 -0.000000 0.000000 
1 1 1    0   19   16 f  226.663   9.9746 23226.17  1998.67   0.0000   0.0000 23226.17  1998.67  226.663   9.9746  226.663   9.9746 -0.000000 0.000000 
1 1 1    0   19   17 f   16.296   5.7468  155.323   75.525   0.0000   0.0000  155.323   75.525   16.296   5.7468   16.296   5.7468 -0.000000 0.000000 
1 1 1    0   19   18 o   47.942   3.2646  1036.29  137.495   0.0000   0.0000  1036.29  137.495   47.942   3.2646   47.942   3.2646 -0.000000 0.000000 
1 1 1    0   19   19 o   73.214   4.3317  2412.86  279.344   0.0000   0.0000  2412.86  279.344   73.214   4.3317   73.214   4.3317 -0.000000 0.000000 
1 1 1    0   19   20 o   19.621   5.1804  203.622   77.976   0.0000   0.0000  203.622   77.976   19.621   5.1804   19.621   5.1804 -0.000000 0.000000 
1 1 1    0   19   21 o   30.708   3.9186  440.223  102.097   0.0000   0.0000  440.223  102.097   30.708   3.9186   30.708   3.9186 -0.000000 0.000000 
1 1 1    0   19   22 o   40.151   2.9366  728.852  103.407   0.0000   0.0000  728.852  103.407   40.151   2.9366   40.151   2.9366 -0.000000 0.000000 
1 1 1    0   19   24 o   30.704   2.7551  429.815   73.721   0.0000   0.0000  429.815   73.721   30.704   2.7551   30.704   2.7551 -0.000000 0.000000 
1 1 1    0   19   25 f   35.242   2.2380  559.289   69.386   0.0000   0.0000  559.289   69.386   35.242   2.2380   35.242   2.2380 -0.000000 0.000000 
1 1 1    0   19   26 o   26.088   2.3657  310.340   53.763   0.0000   0.0000  310.340   53.763   26.088   2.3657   26.088   2.3657 -0.000000 0.000000 
1 1 1    0   19   27 o   43.582   2.3710  853.298   91.132   0.0000   0.0000  853.298   91.132   43.582   2.3710   43.582   2.3710 -0.000000 0.000000 
1 1 1    0   19   28 o   6.0018   3.0539   23.565   20.418   0.0000   0.0000   23.565   20.418   6.0018   3.0539   6.0018   3.0539 -0.000000 0.000000 
1 1 1    0   19   29 o   14.644   3.1022  107.515   35.477   0.0000   0.0000  107.515   35.477   14.644   3.1022   14.644   3.1022 -0.000000 0.000000 
1 1 1    0   19   30 f   72.564   2.8753  2363.21  184.603   0.0000   0.0000  2363.21  184.603   72.564   2.8753   72.564   2.8753 -0.000000 0.000000 
1 1 1    0   19   31 o   2.9066   2.0388 -21.4337   20.004   0.0000   0.0000 -21.4337   20.004   2.9066   2.0388   2.9066   2.0388 -0.000000 0.000000 
1 1 1    0   19   32 o   45.878   2.4481  947.214   99.080   0.0000   0.0000  947.214   99.080   45.878   2.4481   45.878   2.4481 -0.000000 0.000000 
1 1 1    0   19   33 o   62.492   3.6760  1774.73  202.362   0.0000   0.0000  1774.73  202.362   62.492   3.6760   62.492   3.6760 -0.000000 0.000000 
1 1 1    0   19   34 o   10.286   3.9420   64.718   34.013   0.0000   0.0000   64.718   34.013   10.286   3.9420   10.286   3.9420 -0.000000 0.000000 
1 1 1    0   19   35 o   36.918   2.5295  618.901   82.025   0.0000   0.0000  618.901   82.025   36.918   2.5295   36.918   2.5295 -0.000000 0.000000 
1 1 1    0   19   36 o   3.1975   2.1936 -13.5459   20.044   0.0000   0.0000 -13.5459   20.044   3.1975   2.1936   3.1975   2.1936 -0.000000 0.000000 
1 1 1    0   19   37 f   5.3897   3.0554   17.266   22.602   0.0000   0.0000   17.266   22.602   5.3897   3.0554   5.3897   3.0554 -0.000000 0.000000 
1 1 1    0   20    1 f  337.427   14.533 51819.30  4335.89   0.0000   0.0000 51819.30  4335.89  337.427   14.533  337.427   14.533 -0.000000 0.000000 
1 1 1    0   20    2 o   11.387   2.9422   67.939   25.710   0.0000   0.0000   67.939   25.710   11.387   2.9422   11.387   2.9422 -0.000000 0.000000 
1 1 1    0   20    4 o  208.865   9.1619 19631.32  1691.72   0.0000   0.0000 19631.32  1691.72  208.865   9.1619  208.865   9.1619 -0.000000 0.000000 
1 1 1    0   20    8 o  225.402   9.8840 22924.07  1969.56   0.0000   0.0000 22924.07  1969.56  225.402   9.8840  225.402   9.8840 -0.000000 0.000000 
1 1 1    0   20    9 o  182.213   8.1468 14935.70  1312.10   0.0000   0.0000 14935.70  1312.10  182.213   8.1468  182.213   8.1468 -0.000000 0.000000 
1 1 1    0   20   10 o   28.877   2.6356  379.682   66.287   0.0000   0.0000  379.682   66.287   28.877   2.6356   28.877   2.6356 -0.000000 0.000000 
1 1 1    0   20   11 o  107.409   5.3443  5176.69  506.824   0.0000   0.0000  5176.69  506.824  107.409   5.3443  107.409   5.3443 -0.000000 0.000000 
1 1 1    0   20   12 o   66.751   4.1086  2004.20  241.409   0.0000   0.0000  2004.20  241.409   66.751   4.1086   66.751   4.1086 -0.000000 0.000000 
1 1 1    0   20   13 o   75.787   4.3566  2580.48  290.960   0.0000   0.0000  2580.48  290.960   75.787   4.3566   75.787   4.3566 -0.000000 0.000000 
1 1 1    0   20   14 o   42.135   3.0445  801.366  112.540   0.0000   0.0000  801.366  112.540   42.135   3.0445   42.135   3.0445 -0.000000 0.000000 
1 1 1    0   20   15 o   55.267   3.5161  1374.77  170.946   0.0000   0.0000  1374.77  170.946   55.267   3.5161   55.267   3.5161 -0.000000 0.000000 
1 1 1    0   20   16 o  127.286   6.0950  7282.68  685.268   0.0000   0.0000  7282.68  685.268  127.286   6.0950  127.286   6.0950 -0.000000 0.000000 
1 1 1    0   20   18 o   96.682   5.0502  4204.51  430.853   0.0000   0.0000  4204.51  430.853   96.682   5.0502   96.682   5.0502 -0.000000 0.000000 
1 1 1    0   20   19 o   11.464   5.5090   86.299   64.810   0.0000   0.0000   86.299   64.810   11.464   5.5090   11.464   5.5090 -0.000000 0.000000 
1 1 1    0   20   22 o   21.263   4.7225  229.292   77.931   0.0000   0.0000  229.292   77.931   21.263   4.7225   21.263   4.7225 -0.000000 0.000000 
1 1 1    0   20   23 o   9.7800   5.0654   62.621   56.781   0.0000   0.0000   62.621   56.781   9.7800   5.0654   9.7800   5.0654 -0.000000 0.000000 
1 1 1    0   20   24 o   38.795   2.9167  682.016   99.168   0.0000   0.0000  682.016   99.168   38.795   2.9167   38.795   2.9167 -0.000000 0.000000 
1 1 1    0   20   25 o   5.4493   3.1557   16.218   24.864   0.0000   0.0000   16.218   24.864   5.4493   3.1557   5.4493   3.1557 -0.000000 0.000000 
1 1 1    0   20   26 f   75.599   2.9181  2560.43  195.223   0.0000   0.0000  2560.43  195.223   75.599   2.9181   75.599   2.9181 -0.000000 0.000000 
1 1 1    0   20   27 o   40.640   2.3546  743.026   84.315   0.0000   0.0000  743.026   84.315   40.640   2.3546   40.640   2.3546 -0.000000 0.000000 
1 1 1    0   20   28 o   11.614   3.3032   73.015   29.514   0.0000   0.0000   73.015   29.514   11.614   3.3032   11.614   3.3032 -0.000000 0.000000 
1 1 1    0   20   29 o   90.355   3.2759  3667.92  262.039   0.0000   0.0000  3667.92  262.039   90.355   3.2759   90.355   3.2759 -0.000000 0.000000 
1 1 1    0   20   30 o   24.115   2.4447  267.224   51.116   0.0000   0.0000  267.224   51.116   24.115   2.4447   24.115   2.4447 -0.000000 0.000000 
1 1 1    0   20   31 o   8.2948   3.7994   44.888   30.545   0.0000   0.0000   44.888   30.545   8.2948   3.7994   8.2948   3.7994 -0.000000 0.000000 
1 1 1    0   20   32 o   27.718   2.9272  355.108   70.206   0.0000   0.0000  355.108   70.206   27.718   2.9272   27.718   2.9272 -0.000000 0.000000 
1 1 1    0   20   33 f   3.2181   2.1333  -4.2027   16.080   0.0000   0.0000  -4.2027   16.080   3.2181   2.1333   3.2181   2.1333 -0.000000 0.000000 
1 1 1    0   20   34 o   13.234   3.5562   93.789   36.115   0.0000   0.0000   93.789   36.115   13.234   3.5562   13.234   3.5562 -0.000000 0.000000 
1 1 1    0   20   35 o   45.660   2.5672  943.730  103.330   0.0000   0.0000  943.730  103.330   45.660   2.5672   45.660   2.5672 -0.000000 0.000000 
1 1 1    0   20   36 o   44.142   2.5855  883.520  100.543   0.0000   0.0000  883.520  100.543   44.142   2.5855   44.142   2.5855 -0.000000 0.000000 
1 1 1    0   21    1 o  156.936   7.0662 11059.37  980.137   0.0000   0.0000 11059.37  980.137  156.936   7.0662  156.936   7.0662 -0.000000 0.000000 
1 1 1    0   21    5 o   23.559   4.3067  270.159   81.189   0.0000   0.0000  270.159   81.189   23.559   4.3067   23.559   4.3067 -0.000000 0.000000 
1 1 1    0   21    6 o  176.163   7.8967 13956.52  1229.57   0.0000   0.0000 13956.52  1229.57  176.163   7.8967  176.163   7.8967 -0.000000 0.000000 
1 1 1    0   21    7 o   19.362   5.1547  198.397   76.575   0.0000   0.0000  198.397   76.575   19.362   5.1547   19.362   5.1547 -0.000000 0.000000 
1 1 1    0   21    8 o   4.3078   2.6563   6.0956   19.878   0.0000   0.0000   6.0956   19.878   4.3078   2.6563   4.3078   2.6563 -0.000000 0.000000 
1 1 1    0   21   10 o   9.1689   5.1061   50.745   61.701   0.0000   0.0000   50.745   61.701   9.1689   5.1061   9.1689   5.1061 -0.000000 0.000000 
1 1 1    0   21   11 o   81.260   4.5134  2965.53  323.364   0.0000   0.0000  2965.53  323.364   81.260   4.5134   81.260   4.5134 -0.000000 0.000000 
1 1 1    0   21   12 o   66.840   4.1297  2010.33  242.952   0.0000   0.0000  2010.33  242.952   66.840   4.1297   66.840   4.1297 -0.000000 0.000000 
1 1 1    0   21   13 o   14.568   5.7963  130.564   72.450   0.0000   0.0000  130.564   72.450   14.568   5.7963   14.568   5.7963 -0.000000 0.000000 
1 1 1    0   21   14 o   45.033   3.8032  921.407  149.585   0.0000   0.0000  921.407  149.585   45.033   3.8032   45.033   3.8032 -0.000000 0.000000 
1 1 1    0   21   16 o  ?   ?  -47.8778   5.2242   0.0000   0.0000 -47.8778   5.2242  ?   ?   ?   ?  -0.000000 0.000000 
1 1 1    0   21   17 o   76.169   4.3942  2613.09  294.938   0.0000   0.0000  2613.09  294.938   76.169   4.3942   76.169   4.3942 -0.000000 0.000000 
1 1 1    0   21   20 o   48.936   3.8344  1087.73  164.262   0.0000   0.0000  1087.73  164.262   48.936   3.8344   48.936   3.8344 -0.000000 0.000000 
1 1 1    0   21   21 o   51.574   3.8616  1207.29  174.561   0.0000   0.0000  1207.29  174.561   51.574   3.8616   51.574   3.8616 -0.000000 0.000000 
1 1 1    0   21   22 o   7.1756   4.6739  -6.1174   72.147   0.0000   0.0000  -6.1174   72.147   7.1756   4.6739   7.1756   4.6739 -0.000000 0.000000 
1 1 1    0   21   23 o   11.398   5.9956   85.025   80.487   0.0000   0.0000   85.025   80.487   11.398   5.9956   11.398   5.9956 -0.000000 0.000000 
1 1 1    0   21   24 o   48.024   4.0577  1054.09  170.189   0.0000   0.0000  1054.09  170.189   48.024   4.0577   48.024   4.0577 -0.000000 0.000000 
1 1 1    0   21   26 o   25.571   5.2189  327.735  104.806   0.0000   0.0000  327.735  104.806   25.571   5.2189   25.571   5.2189 -0.000000 0.000000 
1 1 1    0   21   27 o   42.077   4.1078  816.516  150.119   0.0000   0.0000  816.516  150.119   42.077   4.1078   42.077   4.1078 -0.000000 0.000000 
1 1 1    0   21   28 o   41.139   4.1133  782.808  146.810   0.0000   0.0000  782.808  146.810   41.139   4.1133   41.139   4.1133 -0.000000 0.000000 
1 1 1    0   21   29 o   39.854   4.1311  736.687  142.595   0.0000   0.0000  736.687  142.595   39.854   4.1311   39.854   4.1311 -0.000000 0.000000 
1 1 1    0   21   32 o   28.456   4.6378  394.844  107.839   0.0000   0.0000  394.844  107.839   28.456   4.6378   28.456   4.6378 -0.000000 0.000000 
1 1 1    0   21   33 o   70.650   4.4338  2301.93  275.637   0.0000   0.0000  2301.93  275.637   70.650   4.4338   70.650   4.4338 -0.000000 0.000000 
1 1 1    0   21   34 o   51.143   3.9240  1208.66  175.783   0.0000   0.0000  1208.66  175.783   51.143   3.9240   51.143   3.9240 -0.000000 0.000000 
1 1 1    0   21   35 o   39.400   3.0487  711.813  105.189   0.0000   0.0000  711.813  105.189   39.400   3.0487   39.400   3.0487 -0.000000 0.000000 
1 1 1    0   22    6 o  102.298   5.1576  4694.63  465.770   0.0000   0.0000  4694.63  465.770  102.298   5.1576  102.298   5.1576 -0.000000 0.000000 
1 1 1    0   22    7 f  225.426   9.8894 22934.28  1970.84   0.0000   0.0000 22934.28  1970.84  225.426   9.8894  225.426   9.8894 -0.000000 0.000000 
1 1 1    0   22    8 o  177.143   7.9565 14119.26  1245.76   0.0000   0.0000 14119.26  1245.76  177.143   7.9565  177.143   7.9565 -0.000000 0.000000 
1 1 1    0   22    9 o  197.215   8.7617 17537.12  1527.42   0.0000   0.0000 17537.12  1527.42  197.215   8.7617  197.215   8.7617 -0.000000 0.000000 
1 1 1    0   22   10 o  108.164   5.3824  5253.13  514.019   0.0000   0.0000  5253.13  514.019  108.164   5.3824  108.164   5.3824 -0.000000 0.000000 
1 1 1    0   22   11 o  156.783   7.1770 11062.78  994.367   0.0000   0.0000 11062.78  994.367  156.783   7.1770  156.783   7.1770 -0.000000 0.000000 
1 1 1    0   22   12 o  130.179   6.1777  7619.24  710.426   0.0000   0.0000  7619.24  710.426  130.179   6.1777  130.179   6.1777 -0.000000 0.000000 
1 1 1    0   22   13 o  177.347   8.0017 14205.11  1254.21   0.0000   0.0000 14205.11  1254.21  177.347   8.0017  177.347   8.0017 -0.000000 0.000000 
1 1 1    0   22   14 f   14.317   5.7833  127.053   71.805   0.0000   0.0000  127.053   71.805   14.317   5.7833   14.317   5.7833 -0.000000 0.000000 
1 1 1    0   22   15 o   35.025   3.9083  566.518  117.677   0.0000   0.0000  566.518  117.677   35.025   3.9083   35.025   3.9083 -0.000000 0.000000 
1 1 1    0   22   18 o   29.600   4.0249  411.760  100.261   0.0000   0.0000  411.760  100.261   29.600   4.0249   29.600   4.0249 -0.000000 0.000000 
1 1 1    0   22   19 o   50.191   3.4212  1138.69  150.845   0.0000   0.0000  1138.69  150.845   50.191   3.4212   50.191   3.4212 -0.000000 0.000000 
1 1 1    0   22   20 o   65.676   4.0236  1948.96  232.624   0.0000   0.0000  1948.96  232.624   65.676   4.0236   65.676   4.0236 -0.000000 0.000000 
1 1 1    0   22   22 o   62.779   3.8560  1781.71  213.095   0.0000   0.0000  1781.71  213.095   62.779   3.8560   62.779   3.8560 -0.000000 0.000000 
1 1 1    0   22   23 o  101.049   5.6397  4651.73  502.425   0.0000   0.0000  4651.73  502.425  101.049   5.6397  101.049   5.6397 -0.000000 0.000000 
1 1 1    0   22   24 o   39.425   3.0589  705.939  105.601   0.0000   0.0000  705.939  105.601   39.425   3.0589   39.425   3.0589 -0.000000 0.000000 
1 1 1    0   22   26 o   63.934   3.9611  1854.48  222.891   0.0000   0.0000  1854.48  222.891   63.934   3.9611   63.934   3.9611 -0.000000 0.000000 
1 1 1    0   22   27 o   4.4867   3.2200 -100.3396   61.074   0.0000   0.0000 -100.3396   61.074   4.4867   3.2200   4.4867   3.2200 -0.000000 0.000000 
1 1 1    0   22   30 o   8.9694   5.3491   40.565   75.095   0.0000   0.0000   40.565   75.095   8.9694   5.3491   8.9694   5.3491 -0.000000 0.000000 
1 1 1    0   22   31 o   14.324   3.4944  106.821   38.505   0.0000   0.0000  106.821   38.505   14.324   3.4944   14.324   3.4944 -0.000000 0.000000 
1 1 1    0   22   32 o   11.576   3.5686   75.036   32.094   0.0000   0.0000   75.036   32.094   11.576   3.5686   11.576   3.5686 -0.000000 0.000000 
1 1 1    0   22   33 o   10.781   3.7562   68.370   32.505   0.0000   0.0000   68.370   32.505   10.781   3.7562   10.781   3.7562 -0.000000 0.000000 
1 1 1    0   22   34 o   22.943   2.8338  247.008   55.365   0.0000   0.0000  247.008   55.365   22.943   2.8338   22.943   2.8338 -0.000000 0.000000 
1 1 1    0   23    1 o   62.011   2.6096  1717.65  143.114   0.0000   0.0000  1717.65  143.114   62.011   2.6096   62.011   2.6096 -0.000000 0.000000 
1 1 1    0   23    5 o   14.342   2.9500  102.179   33.187   0.0000   0.0000  102.179   33.187   14.342   2.9500   14.342   2.9500 -0.000000 0.000000 
1 1 1    0   23    6 o   31.240   2.6913  443.284   73.380   0.0000   0.0000  443.284   73.380   31.240   2.6913   31.240   2.6913 -0.000000 0.000000 
1 1 1    0   23   11 o   41.362   3.7721  780.282  135.890   0.0000   0.0000  780.282  135.890   41.362   3.7721   41.362   3.7721 -0.000000 0.000000 
1 1 1    0   23   12 o  134.145   6.3388  8107.53  751.189   0.0000   0.0000  8107.53  751.189  134.145   6.3388  134.145   6.3388 -0.000000 0.000000 
1 1 1    0   23   13 o   65.815   4.1285  1953.67  239.092   0.0000   0.0000  1953.67  239.092   65.815   4.1285   65.815   4.1285 -0.000000 0.000000 
1 1 1    0   23   16 o  159.439   7.3707 11540.79  1038.41   0.0000   0.0000 11540.79  1038.41  159.439   7.3707  159.439   7.3707 -0.000000 0.000000 
1 1 1    0   23   17 o  135.163   6.4564  8287.00  770.853   0.0000   0.0000  8287.00  770.853  135.163   6.4564  135.163   6.4564 -0.000000 0.000000 
1 1 1    0   23   18 o   53.878   4.1251  1319.78  194.686   0.0000   0.0000  1319.78  194.686   53.878   4.1251   53.878   4.1251 -0.000000 0.000000 
1 1 1    0   23   19 o   26.966   5.1091  358.507  109.544   0.0000   0.0000  358.507  109.544   26.966   5.1091   26.966   5.1091 -0.000000 0.000000 
1 1 1    0   23   20 o   74.838   4.5107  2536.82  297.252   0.0000   0.0000  2536.82  297.252   74.838   4.5107   74.838   4.5107 -0.000000 0.000000 
1 1 1    0   23   21 o   71.896   4.4342  2343.22  280.614   0.0000   0.0000  2343.22  280.614   71.896   4.4342   71.896   4.4342 -0.000000 0.000000 
1 1 1    0   23   22 o   43.948   4.0741  886.840  155.841   0.0000   0.0000  886.840  155.841   43.948   4.0741   43.948   4.0741 -0.000000 0.000000 
1 1 1    0   23   23 o   12.516   6.2229  104.552   83.756   0.0000   0.0000  104.552   83.756   12.516   6.2229   12.516   6.2229 -0.000000 0.000000 
1 1 1    0   23   24 o   13.900   6.3796  127.327   86.140   0.0000   0.0000  127.327   86.140   13.900   6.3796   13.900   6.3796 -0.000000 0.000000 
1 1 1    0   23   25 o   27.725   2.4860  350.873   60.068   0.0000   0.0000  350.873   60.068   27.725   2.4860   27.725   2.4860 -0.000000 0.000000 
1 1 1    0   23   26 o   48.988   3.2592  1087.95  140.331   0.0000   0.0000  1087.95  140.331   48.988   3.2592   48.988   3.2592 -0.000000 0.000000 
1 1 1    0   23   27 o   46.373   3.1916  976.010  129.988   0.0000   0.0000  976.010  129.988   46.373   3.1916   46.373   3.1916 -0.000000 0.000000 
1 1 1    0   23   28 o   2.5355   1.7661 -13.3974   14.283   0.0000   0.0000 -13.3974   14.283   2.5355   1.7661   2.5355   1.7661 -0.000000 0.000000 
1 1 1    0   23   29 o   6.9111   3.5760   31.348   28.277   0.0000   0.0000   31.348   28.277   6.9111   3.5760   6.9111   3.5760 -0.000000 0.000000 
1 1 1    0   23   30 o   6.0265   3.3807   22.025   27.285   0.0000   0.0000   22.025   27.285   6.0265   3.3807   6.0265   3.3807 -0.000000 0.000000 
1 1 1    0   23   31 o   44.405   2.4790  891.001   97.046   0.0000   0.0000  891.001   97.046   44.405   2.4790   44.405   2.4790 -0.000000 0.000000 
1 1 1    0   23   32 o   39.913   2.4425  721.580   85.821   0.0000   0.0000  721.580   85.821   39.913   2.4425   39.913   2.4425 -0.000000 0.000000 
1 1 1    0   23   33 o   22.977   2.5914  245.601   51.139   0.0000   0.0000  245.601   51.139   22.977   2.5914   22.977   2.5914 -0.000000 0.000000 
1 1 1    0   24    0 o  264.061   11.395 31430.25  2660.58   0.0000   0.0000 31430.25  2660.58  264.061   11.395  264.061   11.395 -0.000000 0.000000 
1 1 1    0   24    1 o   79.076   3.0259  2792.14  211.757   0.0000   0.0000  2792.14  211.757   79.076   3.0259   79.076   3.0259 -0.000000 0.000000 
1 1 1    0   24    2 o   12.982   1.8037   79.080   19.646   0.0000   0.0000   79.080   19.646   12.982   1.8037   12.982   1.8037 -0.000000 0.000000 
1 1 1    0   24    3 o   43.288   2.9244  844.360  111.230   0.0000   0.0000  844.360  111.230   43.288   2.9244   43.288   2.9244 -0.000000 0.000000 
1 1 1    0   24    4 o   8.9089   3.3668   47.686   24.962   0.0000   0.0000   47.686   24.962   8.9089   3.3668   8.9089   3.3668 -0.000000 0.000000 
1 1 1    0   24    5 f  109.689   5.4228  5406.93  525.229   0.0000   0.0000  5406.93  525.229  109.689   5.4228  109.689   5.4228 -0.000000 0.000000 
1 1 1    0   24    6 o   70.128   4.2043  2213.52  259.645   0.0000   0.0000  2213.52  259.645   70.128   4.2043   70.128   4.2043 -0.000000 0.000000 
1 1 1    0   24    7 o   38.268   3.7687  670.527  125.210   0.0000   0.0000  670.527  125.210   38.268   3.7687   38.268   3.7687 -0.000000 0.000000 
1 1 1    0   24    8 o   93.464   4.9063  3928.08  404.614   0.0000   0.0000  3928.08  404.614   93.464   4.9063   93.464   4.9063 -0.000000 0.000000 
1 1 1    0   24    9 o  249.884   11.038 28590.70  2438.19   0.0000   0.0000 28590.70  2438.19  249.884   11.038  249.884   11.038 -0.000000 0.000000 
1 1 1    0   24   10 o   62.848   4.0511  1782.29  223.919   0.0000   0.0000  1782.29  223.919   62.848   4.0511   62.848   4.0511 -0.000000 0.000000 
1 1 1    0   24   11 o   90.468   4.8193  3686.27  384.625   0.0000   0.0000  3686.27  384.625   90.468   4.8193   90.468   4.8193 -0.000000 0.000000 
1 1 1    0   24   15 o   96.415   5.0517  4199.00  429.771   0.0000   0.0000  4199.00  429.771   96.415   5.0517   96.415   5.0517 -0.000000 0.000000 
1 1 1    0   24   16 o   34.830   4.3591  567.148  129.099   0.0000   0.0000  567.148  129.099   34.830   4.3591   34.830   4.3591 -0.000000 0.000000 
1 1 1    0   24   17 o   43.027   4.1210  850.150  154.128   0.0000   0.0000  850.150  154.128   43.027   4.1210   43.027   4.1210 -0.000000 0.000000 
1 1 1    0   24   18 o   82.035   4.7098  3047.45  340.489   0.0000   0.0000  3047.45  340.489   82.035   4.7098   82.035   4.7098 -0.000000 0.000000 
1 1 1    0   24   19 o   29.535   4.7751  420.040  115.411   0.0000   0.0000  420.040  115.411   29.535   4.7751   29.535   4.7751 -0.000000 0.000000 
1 1 1    0   24   20 o   71.593   4.4433  2325.60  279.970   0.0000   0.0000  2325.60  279.970   71.593   4.4433   71.593   4.4433 -0.000000 0.000000 
1 1 1    0   24   21 o  139.068   6.6870  8855.96  821.383   0.0000   0.0000  8855.96  821.383  139.068   6.6870  139.068   6.6870 -0.000000 0.000000 
1 1 1    0   24   22 o   20.682   6.0953  236.424   97.294   0.0000   0.0000  236.424   97.294   20.682   6.0953   20.682   6.0953 -0.000000 0.000000 
1 1 1    0   24   23 o   10.738   5.8836   73.434   80.426   0.0000   0.0000   73.434   80.426   10.738   5.8836   10.738   5.8836 -0.000000 0.000000 
1 1 1    0   24   25 o   9.7035   4.2779   60.747   38.685   0.0000   0.0000   60.747   38.685   9.7035   4.2779   9.7035   4.2779 -0.000000 0.000000 
1 1 1    0   24   26 f   39.487   3.1655  711.140  109.351   0.0000   0.0000  711.140  109.351   39.487   3.1655   39.487   3.1655 -0.000000 0.000000 
1 1 1    0   24   27 o   16.675   2.3892  131.383   33.269   0.0000   0.0000  131.383   33.269   16.675   2.3892   16.675   2.3892 -0.000000 0.000000 
1 1 1    0   24   28 o   6.7398   3.7385   28.094   32.927   0.0000   0.0000   28.094   32.927   6.7398   3.7385   6.7398   3.7385 -0.000000 0.000000 
1 1 1    0   24   29 o   28.891   2.5364  381.975   63.913   0.0000   0.0000  381.975   63.913   28.891   2.5364   28.891   2.5364 -0.000000 0.000000 
1 1 1    0   24   30 o   24.609   2.6446  280.539   56.101   0.0000   0.0000  280.539   56.101   24.609   2.6446   24.609   2.6446 -0.000000 0.000000 
1 1 1    0   24   31 o   22.960   2.6413  245.559   51.999   0.0000   0.0000  245.559   51.999   22.960   2.6413   22.960   2.6413 -0.000000 0.000000 
1 1 1    0   24   32 o   3.8527   2.5126  -1.9887   20.946   0.0000   0.0000  -1.9887   20.946   3.8527   2.5126   3.8527   2.5126 -0.000000 0.000000 
1 1 1    0   25    1 o   65.779   2.7330  1933.73  159.002   0.0000   0.0000  1933.73  159.002   65.779   2.7330   65.779   2.7330 -0.000000 0.000000 
1 1 1    0   25    2 o  124.569   4.1398  6935.88  456.758   0.0000   0.0000  6935.88  456.758  124.569   4.1398  124.569   4.1398 -0.000000 0.000000 
1 1 1    0   25    3 o  173.900   7.7872 13674.48  1196.95   0.0000   0.0000 13674.48  1196.95  173.900   7.7872  173.900   7.7872 -0.000000 0.000000 
1 1 1    0   25    4 o   23.230   2.3814  247.337   47.937   0.0000   0.0000  247.337   47.937   23.230   2.3814   23.230   2.3814 -0.000000 0.000000 
1 1 1    0   25    5 o   9.8505   5.1996   62.597   60.692   0.0000   0.0000   62.597   60.692   9.8505   5.1996   9.8505   5.1996 -0.000000 0.000000 
1 1 1    0   25    6 o   28.133   4.0572  373.945   95.226   0.0000   0.0000  373.945   95.226   28.133   4.0572   28.133   4.0572 -0.000000 0.000000 
1 1 1    0   25    7 f   34.182   3.8121  539.666  112.022   0.0000   0.0000  539.666  112.022   34.182   3.8121   34.182   3.8121 -0.000000 0.000000 
1 1 1    0   25   12 o   12.411   5.4803   99.171   63.485   0.0000   0.0000   99.171   63.485   12.411   5.4803   12.411   5.4803 -0.000000 0.000000 
1 1 1    0   25   13 o   51.830   4.0673  1221.81  184.535   0.0000   0.0000  1221.81  184.535   51.830   4.0673   51.830   4.0673 -0.000000 0.000000 
1 1 1    0   25   14 o   91.909   4.9641  3820.20  402.414   0.0000   0.0000  3820.20  402.414   91.909   4.9641   91.909   4.9641 -0.000000 0.000000 
1 1 1    0   25   15 o   13.177   3.6831   93.408   37.288   0.0000   0.0000   93.408   37.288   13.177   3.6831   13.177   3.6831 -0.000000 0.000000 
1 1 1    0   25   16 o   70.774   4.1969  2265.07  261.625   0.0000   0.0000  2265.07  261.625   70.774   4.1969   70.774   4.1969 -0.000000 0.000000 
1 1 1    0   25   17 o   7.6580   4.9175   2.9040   76.157   0.0000   0.0000   2.9040   76.157   7.6580   4.9175   7.6580   4.9175 -0.000000 0.000000 
1 1 1    0   25   18 o   46.299   4.1221  982.446  166.372   0.0000   0.0000  982.446  166.372   46.299   4.1221   46.299   4.1221 -0.000000 0.000000 
1 1 1    0   25   19 o   87.723   4.8970  3492.47  378.724   0.0000   0.0000  3492.47  378.724   87.723   4.8970   87.723   4.8970 -0.000000 0.000000 
1 1 1    0   25   20 o   39.237   4.2095  713.592  142.398   0.0000   0.0000  713.592  142.398   39.237   4.2095   39.237   4.2095 -0.000000 0.000000 
1 1 1    0   25   21 o   34.333   4.4125  554.228  128.418   0.0000   0.0000  554.228  128.418   34.333   4.4125   34.333   4.4125 -0.000000 0.000000 
1 1 1    0   25   24 o   59.890   4.2591  1638.70  223.862   0.0000   0.0000  1638.70  223.862   59.890   4.2591   59.890   4.2591 -0.000000 0.000000 
1 1 1    0   25   25 o   91.540   5.0769  3834.24  409.760   0.0000   0.0000  3834.24  409.760   91.540   5.0769   91.540   5.0769 -0.000000 0.000000 
1 1 1    0   25   26 o   31.353   2.5124  447.293   68.911   0.0000   0.0000  447.293   68.911   31.353   2.5124   31.353   2.5124 -0.000000 0.000000 
1 1 1    0   25   27 o   78.657   4.2030  2820.65  291.635   0.0000   0.0000  2820.65  291.635   78.657   4.2030   78.657   4.2030 -0.000000 0.000000 
1 1 1    0   25   28 o   29.727   2.5463  404.215   66.077   0.0000   0.0000  404.215   66.077   29.727   2.5463   29.727   2.5463 -0.000000 0.000000 
1 1 1    0   25   29 o   24.417   2.7148  276.929   57.000   0.0000   0.0000  276.929   57.000   24.417   2.7148   24.417   2.7148 -0.000000 0.000000 
1 1 1    0   25   30 o   45.989   2.5661  957.227  104.040   0.0000   0.0000  957.227  104.040   45.989   2.5661   45.989   2.5661 -0.000000 0.000000 
1 1 1    0   25   31 o   14.558   3.4320  109.753   38.533   0.0000   0.0000  109.753   38.533   14.558   3.4320   14.558   3.4320 -0.000000 0.000000 
1 1 1    0   26    0 o   73.769   4.1994  2445.04  273.035   0.0000   0.0000  2445.04  273.035   73.769   4.1994   73.769   4.1994 -0.000000 0.000000 
1 1 1    0   26    1 f   38.845   2.4318  678.791   83.124   0.0000   0.0000  678.791   83.124   38.845   2.4318   38.845   2.4318 -0.000000 0.000000 
1 1 1    0   26    2 o  178.679   5.6003 14334.21  886.549   0.0000   0.0000 14334.21  886.549  178.679   5.6003  178.679   5.6003 -0.000000 0.000000 
1 1 1    0   26    3 o   95.574   5.2373  4121.38  441.406   0.0000   0.0000  4121.38  441.406   95.574   5.2373   95.574   5.2373 -0.000000 0.000000 
1 1 1    0   26    4 o   37.739   2.4357  641.178   80.841   0.0000   0.0000  641.178   80.841   37.739   2.4357   37.739   2.4357 -0.000000 0.000000 
1 1 1    0   26    5 o   41.233   2.8425  767.199  102.936   0.0000   0.0000  767.199  102.936   41.233   2.8425   41.233   2.8425 -0.000000 0.000000 
1 1 1    0   26    9 o   23.609   4.4734  273.976   83.972   0.0000   0.0000  273.976   83.972   23.609   4.4734   23.609   4.4734 -0.000000 0.000000 
1 1 1    0   26   10 o  101.678   5.2094  4673.09  467.504   0.0000   0.0000  4673.09  467.504  101.678   5.2094  101.678   5.2094 -0.000000 0.000000 
1 1 1    0   26   11 o   26.454   2.7717  321.720   63.469   0.0000   0.0000  321.720   63.469   26.454   2.7717   26.454   2.7717 -0.000000 0.000000 
1 1 1    0   26   12 o   35.835   2.9239  583.496   91.613   0.0000   0.0000  583.496   91.613   35.835   2.9239   35.835   2.9239 -0.000000 0.000000 
1 1 1    0   26   13 o   88.323   4.8524  3531.22  377.929   0.0000   0.0000  3531.22  377.929   88.323   4.8524   88.323   4.8524 -0.000000 0.000000 
1 1 1    0   26   14 o   33.778   4.3898  535.828  125.520   0.0000   0.0000  535.828  125.520   33.778   4.3898   33.778   4.3898 -0.000000 0.000000 
1 1 1    0   26   15 o   56.972   4.1447  1475.70  207.122   0.0000   0.0000  1475.70  207.122   56.972   4.1447   56.972   4.1447 -0.000000 0.000000 
1 1 1    0   26   16 o   15.483   3.3357  120.598   40.241   0.0000   0.0000  120.598   40.241   15.483   3.3357   15.483   3.3357 -0.000000 0.000000 
1 1 1    0   26   17 o   67.178   4.2671  2047.36  252.182   0.0000   0.0000  2047.36  252.182   67.178   4.2671   67.178   4.2671 -0.000000 0.000000 
1 1 1    0   26   18 o   14.764   6.5502  142.165   90.676   0.0000   0.0000  142.165   90.676   14.764   6.5502   14.764   6.5502 -0.000000 0.000000 
1 1 1    0   26   19 o   45.844   4.1502  964.976  165.760   0.0000   0.0000  964.976  165.760   45.844   4.1502   45.844   4.1502 -0.000000 0.000000 
1 1 1    0   26   22 o   66.706   4.0774  2022.34  239.443   0.0000   0.0000  2022.34  239.443   66.706   4.0774   66.706   4.0774 -0.000000 0.000000 
1 1 1    0   26   23 o   93.924   5.1384  4036.40  425.604   0.0000   0.0000  4036.40  425.604   93.924   5.1384   93.924   5.1384 -0.000000 0.000000 
1 1 1    0   26   24 o   4.7253   3.3840 -103.3181   65.942   0.0000   0.0000 -103.3181   65.942   4.7253   3.3840   4.7253   3.3840 -0.000000 0.000000 
1 1 1    0   26   25 f   13.117   6.4136  116.642   88.358   0.0000   0.0000  116.642   88.358   13.117   6.4136   13.117   6.4136 -0.000000 0.000000 
1 1 1    0   26   26 o   41.356   2.5272  773.278   92.010   0.0000   0.0000  773.278   92.010   41.356   2.5272   41.356   2.5272 -0.000000 0.000000 
1 1 1    0   26   27 o   5.2171   3.2664   7.1825   31.228   0.0000   0.0000   7.1825   31.228   5.2171   3.2664   5.2171   3.2664 -0.000000 0.000000 
1 1 1    0   26   28 o   78.332   3.0722  2773.29  212.941   0.0000   0.0000  2773.29  212.941   78.332   3.0722   78.332   3.0722 -0.000000 0.000000 
1 1 1    0   26   29 o   6.3374   3.7361   21.142   35.894   0.0000   0.0000   21.142   35.894   6.3374   3.7361   6.3374   3.7361 -0.000000 0.000000 
1 1 1    0   26   30 o   40.570   3.1998  756.511  113.618   0.0000   0.0000  756.511  113.618   40.570   3.1998   40.570   3.1998 -0.000000 0.000000 
1 1 1    0   27    1 o   4.6828   2.7285   11.640   18.765   0.0000   0.0000   11.640   18.765   4.6828   2.7285   4.6828   2.7285 -0.000000 0.000000 
1 1 1    0   27    2 o   6.2530   3.6290   21.175   32.992   0.0000   0.0000   21.175   32.992   6.2530   3.6290   6.2530   3.6290 -0.000000 0.000000 
1 1 1    0   27    3 o   7.4165   4.2599   31.027   44.738   0.0000   0.0000   31.027   44.738   7.4165   4.2599   7.4165   4.2599 -0.000000 0.000000 
1 1 1    0   27    4 o   70.420   4.0414  2236.67  250.800   0.0000   0.0000  2236.67  250.800   70.420   4.0414   70.420   4.0414 -0.000000 0.000000 
1 1 1    0   27    5 o  139.753   6.4851  8865.87  800.807   0.0000   0.0000  8865.87  800.807  139.753   6.4851  139.753   6.4851 -0.000000 0.000000 
1 1 1    0   27    6 f   25.952   2.0940  305.316   47.531   0.0000   0.0000  305.316   47.531   25.952   2.0940   25.952   2.0940 -0.000000 0.000000 
1 1 1    0   27    7 o  143.180   4.6800  9212.32  593.556   0.0000   0.0000  9212.32  593.556  143.180   4.6800  143.180   4.6800 -0.000000 0.000000 
1 1 1    0   27    8 o   40.573   4.0670  757.605  143.143   0.0000   0.0000  757.605  143.143   40.573   4.0670   40.573   4.0670 -0.000000 0.000000 
1 1 1    0   27    9 o  181.613   8.3358 15185.13  1337.81   0.0000   0.0000 15185.13  1337.81  181.613   8.3358  181.613   8.3358 -0.000000 0.000000 
1 1 1    0   27   10 o   58.096   3.6899  1525.75  188.585   0.0000   0.0000  1525.75  188.585   58.096   3.6899   58.096   3.6899 -0.000000 0.000000 
1 1 1    0   27   11 o   9.4236   5.5474   46.258   78.929   0.0000   0.0000   46.258   78.929   9.4236   5.5474   9.4236   5.5474 -0.000000 0.000000 
1 1 1    0   27   12 o  107.991   5.5001  5293.30  524.278   0.0000   0.0000  5293.30  524.278  107.991   5.5001  107.991   5.5001 -0.000000 0.000000 
1 1 1    0   27   13 o   63.902   3.9180  1847.66  220.397   0.0000   0.0000  1847.66  220.397   63.902   3.9180   63.902   3.9180 -0.000000 0.000000 
1 1 1    0   27   14 o   72.043   4.4474  2354.94  282.015   0.0000   0.0000  2354.94  282.015   72.043   4.4474   72.043   4.4474 -0.000000 0.000000 
1 1 1    0   27   15 o   99.449   5.2486  4494.08  460.531   0.0000   0.0000  4494.08  460.531   99.449   5.2486   99.449   5.2486 -0.000000 0.000000 
1 1 1    0   27   16 o   72.302   4.4831  2374.89  285.280   0.0000   0.0000  2374.89  285.280   72.302   4.4831   72.302   4.4831 -0.000000 0.000000 
1 1 1    0   27   17 o   78.983   4.5940  2831.70  319.694   0.0000   0.0000  2831.70  319.694   78.983   4.5940   78.983   4.5940 -0.000000 0.000000 
1 1 1    0   27   20 o   9.0642   5.4692   37.598   80.379   0.0000   0.0000   37.598   80.379   9.0642   5.4692   9.0642   5.4692 -0.000000 0.000000 
1 1 1    0   27   21 o   43.057   4.1990  857.673  157.034   0.0000   0.0000  857.673  157.034   43.057   4.1990   43.057   4.1990 -0.000000 0.000000 
1 1 1    0   27   23 f   12.816   6.3639  111.293   87.545   0.0000   0.0000  111.293   87.545   12.816   6.3639   12.816   6.3639 -0.000000 0.000000 
1 1 1    0   27   24 o   21.539   6.2086  257.344  102.993   0.0000   0.0000  257.344  102.993   21.539   6.2086   21.539   6.2086 -0.000000 0.000000 
1 1 1    0   27   25 o   33.160   4.6628  528.554  129.493   0.0000   0.0000  528.554  129.493   33.160   4.6628   33.160   4.6628 -0.000000 0.000000 
1 1 1    0   27   26 o   17.120   6.6245  184.853   95.680   0.0000   0.0000  184.853   95.680   17.120   6.6245   17.120   6.6245 -0.000000 0.000000 
1 1 1    0   27   27 o   14.374   2.6955  101.663   30.863   0.0000   0.0000  101.663   30.863   14.374   2.6955   14.374   2.6955 -0.000000 0.000000 
1 1 1    0   27   28 o   66.318   2.8809  1989.00  168.921   0.0000   0.0000  1989.00  168.921   66.318   2.8809   66.318   2.8809 -0.000000 0.000000 
1 1 1    0   28    1 f   34.104   2.6765  527.456   79.901   0.0000   0.0000  527.456   79.901   34.104   2.6765   34.104   2.6765 -0.000000 0.000000 
1 1 1    0   28    2 o   81.504   4.4261  3000.79  318.164   0.0000   0.0000  3000.79  318.164   81.504   4.4261   81.504   4.4261 -0.000000 0.000000 
1 1 1    0   28    3 o   88.940   3.2982  3543.56  259.655   0.0000   0.0000  3543.56  259.655   88.940   3.2982   88.940   3.2982 -0.000000 0.000000 
1 1 1    0   28    4 o   16.755   3.3129  138.791   43.813   0.0000   0.0000  138.791   43.813   16.755   3.3129   16.755   3.3129 -0.000000 0.000000 
1 1 1    0   28    5 o   18.372   3.3283  164.439   49.009   0.0000   0.0000  164.439   49.009   18.372   3.3283   18.372   3.3283 -0.000000 0.000000 
1 1 1    0   28    6 o   19.824   2.3871  182.359   40.405   0.0000   0.0000  182.359   40.405   19.824   2.3871   19.824   2.3871 -0.000000 0.000000 
1 1 1    0   28    7 o   95.670   3.4119  4101.35  289.002   0.0000   0.0000  4101.35  289.002   95.670   3.4119   95.670   3.4119 -0.000000 0.000000 
1 1 1    0   28    8 o   66.275   2.8472  1968.51  166.852   0.0000   0.0000  1968.51  166.852   66.275   2.8472   66.275   2.8472 -0.000000 0.000000 
1 1 1    0   28    9 o   93.162   5.2015  3941.81  427.218   0.0000   0.0000  3941.81  427.218   93.162   5.2015   93.162   5.2015 -0.000000 0.000000 
1 1 1    0   28   10 o   34.322   4.2950  551.849  125.345   0.0000   0.0000  551.849  125.345   34.322   4.2950   34.322   4.2950 -0.000000 0.000000 
1 1 1    0   28   11 o   5.0981   3.6097 -85.6448   67.534   0.0000   0.0000 -85.6448   67.534   5.0981   3.6097   5.0981   3.6097 -0.000000 0.000000 
1 1 1    0   28   12 o   8.8841   4.6902   51.273   49.386   0.0000   0.0000   51.273   49.386   8.8841   4.6902   8.8841   4.6902 -0.000000 0.000000 
1 1 1    0   28   13 o   46.722   4.0964  1000.61  166.943   0.0000   0.0000  1000.61  166.943   46.722   4.0964   46.722   4.0964 -0.000000 0.000000 
1 1 1    0   28   14 o   67.428   4.3646  2066.12  258.807   0.0000   0.0000  2066.12  258.807   67.428   4.3646   67.428   4.3646 -0.000000 0.000000 
1 1 1    0   28   15 o   36.085   2.9516  592.635   93.116   0.0000   0.0000  592.635   93.116   36.085   2.9516   36.085   2.9516 -0.000000 0.000000 
1 1 1    0   28   18 o   7.7496   3.8133   39.633   31.317   0.0000   0.0000   39.633   31.317   7.7496   3.8133   7.7496   3.8133 -0.000000 0.000000 
1 1 1    0   28   19 o   70.115   4.4924  2244.58  277.058   0.0000   0.0000  2244.58  277.058   70.115   4.4924   70.115   4.4924 -0.000000 0.000000 
1 1 1    0   28   20 o   28.497   5.0998  399.856  116.741   0.0000   0.0000  399.856  116.741   28.497   5.0998   28.497   5.0998 -0.000000 0.000000 
1 1 1    0   28   21 o   11.781   6.2106   92.789   86.501   0.0000   0.0000   92.789   86.501   11.781   6.2106   11.781   6.2106 -0.000000 0.000000 
1 1 1    0   28   22 o   5.5033   3.3291   13.055   29.934   0.0000   0.0000   13.055   29.934   5.5033   3.3291   5.5033   3.3291 -0.000000 0.000000 
1 1 1    0   28   23 o   35.239   4.4840  589.646  134.109   0.0000   0.0000  589.646  134.109   35.239   4.4840   35.239   4.4840 -0.000000 0.000000 
1 1 1    0   28   24 o   39.536   4.3610  736.432  148.341   0.0000   0.0000  736.432  148.341   39.536   4.3610   39.536   4.3610 -0.000000 0.000000 
1 1 1    0   28   25 o   11.097   6.0937   81.700   86.487   0.0000   0.0000   81.700   86.487   11.097   6.0937   11.097   6.0937 -0.000000 0.000000 
1 1 1    0   28   26 o   16.311   3.7533  137.229   47.324   0.0000   0.0000  137.229   47.324   16.311   3.7533   16.311   3.7533 -0.000000 0.000000 
1 1 1    0   28   27 o   15.421   4.3797  130.631   51.955   0.0000   0.0000  130.631   51.955   15.421   4.3797   15.421   4.3797 -0.000000 0.000000 
1 1 1    0   29    1 o   58.859   3.8930  1569.94  201.416   0.0000   0.0000  1569.94  201.416   58.859   3.8930   58.859   3.8930 -0.000000 0.000000 
1 1 1    0   29    2 o   43.896   3.0844  872.206  118.856   0.0000   0.0000  872.206  118.856   43.896   3.0844   43.896   3.0844 -0.000000 0.000000 
1 1 1    0   29    3 o   77.174   4.4671  2698.11  303.765   0.0000   0.0000  2698.11  303.765   77.174   4.4671   77.174   4.4671 -0.000000 0.000000 
1 1 1    0   29    5 o   28.800   2.2868  376.189   57.632   0.0000   0.0000  376.189   57.632   28.800   2.2868   28.800   2.2868 -0.000000 0.000000 
1 1 1    0   29    6 o   48.257   2.3235  1044.08   99.035   0.0000   0.0000  1044.08   99.035   48.257   2.3235   48.257   2.3235 -0.000000 0.000000 
1 1 1    0   29    7 o   6.7739   3.9929   23.399   40.989   0.0000   0.0000   23.399   40.989   6.7739   3.9929   6.7739   3.9929 -0.000000 0.000000 
1 1 1    0   29    8 o   19.620   2.1098  177.155   35.680   0.0000   0.0000  177.155   35.680   19.620   2.1098   19.620   2.1098 -0.000000 0.000000 
1 1 1    0   29    9 o   34.429   2.2387  534.412   67.775   0.0000   0.0000  534.412   67.775   34.429   2.2387   34.429   2.2387 -0.000000 0.000000 
1 1 1    0   29   10 o   24.850   2.0722  280.524   44.993   0.0000   0.0000  280.524   44.993   24.850   2.0722   24.850   2.0722 -0.000000 0.000000 
1 1 1    0   29   11 o   23.084   5.7673  279.973  102.270   0.0000   0.0000  279.973  102.270   23.084   5.7673   23.084   5.7673 -0.000000 0.000000 
1 1 1    0   29   12 o   62.232   4.2463  1762.12  232.133   0.0000   0.0000  1762.12  232.133   62.232   4.2463   62.232   4.2463 -0.000000 0.000000 
1 1 1    0   29   16 o   30.769   2.8760  433.820   76.998   0.0000   0.0000  433.820   76.998   30.769   2.8760   30.769   2.8760 -0.000000 0.000000 
1 1 1    0   29   17 o   32.095   4.6999  493.187  125.535   0.0000   0.0000  493.187  125.535   32.095   4.6999   32.095   4.6999 -0.000000 0.000000 
1 1 1    0   29   18 o   30.210   4.9162  443.084  121.393   0.0000   0.0000  443.084  121.393   30.210   4.9162   30.210   4.9162 -0.000000 0.000000 
1 1 1    0   29   19 o   10.326   4.0737   65.833   35.901   0.0000   0.0000   65.833   35.901   10.326   4.0737   10.326   4.0737 -0.000000 0.000000 
1 1 1    0   29   20 o   9.4951   5.6464   46.639   83.251   0.0000   0.0000   46.639   83.251   9.4951   5.6464   9.4951   5.6464 -0.000000 0.000000 
1 1 1    0   29   21 o   66.306   4.4591  2022.53  259.810   0.0000   0.0000  2022.53  259.810   66.306   4.4591   66.306   4.4591 -0.000000 0.000000 
1 1 1    0   29   22 o   17.535   6.6797  192.628   97.904   0.0000   0.0000  192.628   97.904   17.535   6.6797   17.535   6.6797 -0.000000 0.000000 
1 1 1    0   29   23 o   38.869   4.4033  713.142  146.945   0.0000   0.0000  713.142  146.945   38.869   4.4033   38.869   4.4033 -0.000000 0.000000 
1 1 1    0   29   24 o   5.4167   3.8051 -73.8717   70.433   0.0000   0.0000 -73.8717   70.433   5.4167   3.8051   5.4167   3.8051 -0.000000 0.000000 
1 1 1    0   30    0 o   95.542   4.9876  4115.00  420.498   0.0000   0.0000  4115.00  420.498   95.542   4.9876   95.542   4.9876 -0.000000 0.000000 
1 1 1    0   30    1 o  113.655   5.6655  5884.78  568.519   0.0000   0.0000  5884.78  568.519  113.655   5.6655  113.655   5.6655 -0.000000 0.000000 
1 1 1    0   30    2 o   24.773   2.1361  279.206   46.185   0.0000   0.0000  279.206   46.185   24.773   2.1361   24.773   2.1361 -0.000000 0.000000 
1 1 1    0   30    3 o   25.929   2.7638  309.815   61.813   0.0000   0.0000  309.815   61.813   25.929   2.7638   25.929   2.7638 -0.000000 0.000000 
1 1 1    0   30    4 o   45.387   2.1558  923.259   86.433   0.0000   0.0000  923.259   86.433   45.387   2.1558   45.387   2.1558 -0.000000 0.000000 
1 1 1    0   30    5 o   42.795   3.9871  841.436  148.483   0.0000   0.0000  841.436  148.483   42.795   3.9871   42.795   3.9871 -0.000000 0.000000 
1 1 1    0   30    6 o   87.311   4.9335  3464.68  379.690   0.0000   0.0000  3464.68  379.690   87.311   4.9335   87.311   4.9335 -0.000000 0.000000 
1 1 1    0   30    7 o   9.9769   5.6971   58.538   79.334   0.0000   0.0000   58.538   79.334   9.9769   5.6971   9.9769   5.6971 -0.000000 0.000000 
1 1 1    0   30    9 o   80.658   3.1658  2921.37  225.940   0.0000   0.0000  2921.37  225.940   80.658   3.1658   80.658   3.1658 -0.000000 0.000000 
1 1 1    0   30   10 o   47.391   2.2137  1007.15   92.689   0.0000   0.0000  1007.15   92.689   47.391   2.2137   47.391   2.2137 -0.000000 0.000000 
1 1 1    0   30   11 o   11.406   4.7115   81.967   47.350   0.0000   0.0000   81.967   47.350   11.406   4.7115   11.406   4.7115 -0.000000 0.000000 
1 1 1    0   30   12 o   1.8161   1.3305 -35.8856   13.781   0.0000   0.0000 -35.8856   13.781   1.8161   1.3305   1.8161   1.3305 -0.000000 0.000000 
1 1 1    0   30   13 o   53.839   4.1855  1327.04  197.309   0.0000   0.0000  1327.04  197.309   53.839   4.1855   53.839   4.1855 -0.000000 0.000000 
1 1 1    0   30   14 o   59.064   4.2720  1595.55  221.352   0.0000   0.0000  1595.55  221.352   59.064   4.2720   59.064   4.2720 -0.000000 0.000000 
1 1 1    0   30   15 o   29.480   4.9613  423.828  118.821   0.0000   0.0000  423.828  118.821   29.480   4.9613   29.480   4.9613 -0.000000 0.000000 
1 1 1    0   30   16 o   47.317   4.2488  1033.03  175.202   0.0000   0.0000  1033.03  175.202   47.317   4.2488   47.317   4.2488 -0.000000 0.000000 
1 1 1    0   30   17 o   2.9222   2.0743 -30.5442   22.794   0.0000   0.0000 -30.5442   22.794   2.9222   2.0743   2.9222   2.0743 -0.000000 0.000000 
1 1 1    0   30   18 o   70.680   4.5556  2291.53  283.185   0.0000   0.0000  2291.53  283.185   70.680   4.5556   70.680   4.5556 -0.000000 0.000000 
1 1 1    0   30   19 o   82.349   4.8692  3125.83  353.191   0.0000   0.0000  3125.83  353.191   82.349   4.8692   82.349   4.8692 -0.000000 0.000000 
1 1 1    0   30   20 o   40.726   3.1727  759.692  113.131   0.0000   0.0000  759.692  113.131   40.726   3.1727   40.726   3.1727 -0.000000 0.000000 
1 1 1    0   30   21 o   63.704   4.4403  1876.16  248.363   0.0000   0.0000  1876.16  248.363   63.704   4.4403   63.704   4.4403 -0.000000 0.000000 
1 1 1    0   30   22 o   9.2357   5.5781   41.882   83.770   0.0000   0.0000   41.882   83.770   9.2357   5.5781   9.2357   5.5781 -0.000000 0.000000 
1 1 1    0   31    1 o   84.172   3.2910  3183.83  245.115   0.0000   0.0000  3183.83  245.115   84.172   3.2910   84.172   3.2910 -0.000000 0.000000 
1 1 1    0   31    2 o   42.500   2.3115  812.019   86.641   0.0000   0.0000  812.019   86.641   42.500   2.3115   42.500   2.3115 -0.000000 0.000000 
1 1 1    0   31    3 o   45.793   2.6909  945.415  108.551   0.0000   0.0000  945.415  108.551   45.793   2.6909   45.793   2.6909 -0.000000 0.000000 
1 1 1    0   31    4 o   10.839   3.5813   67.155   30.631   0.0000   0.0000   67.155   30.631   10.839   3.5813   10.839   3.5813 -0.000000 0.000000 
1 1 1    0   31    5 o   23.573   3.3200  262.770   65.527   0.0000   0.0000  262.770   65.527   23.573   3.3200   23.573   3.3200 -0.000000 0.000000 
1 1 1    0   31    6 o   10.122   4.2607   64.915   38.577   0.0000   0.0000   64.915   38.577   10.122   4.2607   10.122   4.2607 -0.000000 0.000000 
1 1 1    0   31    7 o   17.230   2.2032  138.583   32.201   0.0000   0.0000  138.583   32.201   17.230   2.2032   17.230   2.2032 -0.000000 0.000000 
1 1 1    0   31    8 o   57.783   3.5280  1512.68  179.467   0.0000   0.0000  1512.68  179.467   57.783   3.5280   57.783   3.5280 -0.000000 0.000000 
1 1 1    0   31    9 o   7.0965   2.8917   31.331   17.906   0.0000   0.0000   31.331   17.906   7.0965   2.8917   7.0965   2.8917 -0.000000 0.000000 
1 1 1    0   31   10 o   17.838   6.5099  192.268   95.005   0.0000   0.0000  192.268   95.005   17.838   6.5099   17.838   6.5099 -0.000000 0.000000 
1 1 1    0   31   11 o   17.103   6.5565  180.754   94.082   0.0000   0.0000  180.754   94.082   17.103   6.5565   17.103   6.5565 -0.000000 0.000000 
1 1 1    0   31   12 o   23.939   5.7849  300.254  106.600   0.0000   0.0000  300.254  106.600   23.939   5.7849   23.939   5.7849 -0.000000 0.000000 
1 1 1    0   31   13 o   70.698   4.5006  2284.73  279.903   0.0000   0.0000  2284.73  279.903   70.698   4.5006   70.698   4.5006 -0.000000 0.000000 
1 1 1    0   31   14 o   71.515   2.9443  2300.60  186.245   0.0000   0.0000  2300.60  186.245   71.515   2.9443   71.515   2.9443 -0.000000 0.000000 
1 1 1    0   31   16 f   48.998   3.4171  1094.76  147.007   0.0000   0.0000  1094.76  147.007   48.998   3.4171   48.998   3.4171 -0.000000 0.000000 
1 1 1    0   31   17 o   68.492   4.5417  2163.73  273.424   0.0000   0.0000  2163.73  273.424   68.492   4.5417   68.492   4.5417 -0.000000 0.000000 
1 1 1    0   31   18 o   57.478   3.7805  1514.72  191.030   0.0000   0.0000  1514.72  191.030   57.478   3.7805   57.478   3.7805 -0.000000 0.000000 
1 1 1    0   31   19 o   29.622   5.1203  434.646  122.609   0.0000   0.0000  434.646  122.609   29.622   5.1203   29.622   5.1203 -0.000000 0.000000 
1 1 1    0   31   20 o   9.2744   5.6212   41.368   85.667   0.0000   0.0000   41.368   85.667   9.2744   5.6212   9.2744   5.6212 -0.000000 0.000000 
1 1 1    0   32    0 o   67.874   4.0384  2079.84  241.414   0.0000   0.0000  2079.84  241.414   67.874   4.0384   67.874   4.0384 -0.000000 0.000000 
1 1 1    0   32    1 o   37.657   2.8015  643.762   92.482   0.0000   0.0000  643.762   92.482   37.657   2.8015   37.657   2.8015 -0.000000 0.000000 
1 1 1    0   32    2 o   66.398   2.9564  1982.36  173.513   0.0000   0.0000  1982.36  173.513   66.398   2.9564   66.398   2.9564 -0.000000 0.000000 
1 1 1    0   32    3 o   6.4215   4.3115 -26.3622   69.382   0.0000   0.0000 -26.3622   69.382   6.4215   4.3115   6.4215   4.3115 -0.000000 0.000000 
1 1 1    0   32    4 o   71.954   2.9411  2326.17  187.194   0.0000   0.0000  2326.17  187.194   71.954   2.9411   71.954   2.9411 -0.000000 0.000000 
1 1 1    0   32    5 o   22.973   2.6080  244.471   51.430   0.0000   0.0000  244.471   51.430   22.973   2.6080   22.973   2.6080 -0.000000 0.000000 
1 1 1    0   32    6 o   43.342   3.7678  862.352  142.484   0.0000   0.0000  862.352  142.484   43.342   3.7678   43.342   3.7678 -0.000000 0.000000 
1 1 1    0   32    7 o   86.618   4.6782  3420.68  357.410   0.0000   0.0000  3420.68  357.410   86.618   4.6782   86.618   4.6782 -0.000000 0.000000 
1 1 1    0   32    8 o  105.742   3.7784  5043.45  353.742   0.0000   0.0000  5043.45  353.742  105.742   3.7784  105.742   3.7784 -0.000000 0.000000 
1 1 1    0   32    9 o   7.6433   3.6309   38.426   28.070   0.0000   0.0000   38.426   28.070   7.6433   3.6309   7.6433   3.6309 -0.000000 0.000000 
1 1 1    0   32   10 o   7.2930   4.5291   17.028   58.822   0.0000   0.0000   17.028   58.822   7.2930   4.5291   7.2930   4.5291 -0.000000 0.000000 
1 1 1    0   32   11 o   48.297   2.3814  1048.82  101.561   0.0000   0.0000  1048.82  101.561   48.297   2.3814   48.297   2.3814 -0.000000 0.000000 
1 1 1    0   32   12 o   30.201   4.9046  444.044  121.120   0.0000   0.0000  444.044  121.120   30.201   4.9046   30.201   4.9046 -0.000000 0.000000 
1 1 1    0   32   13 o   51.687   2.3141  1200.22  105.721   0.0000   0.0000  1200.22  105.721   51.687   2.3141   51.687   2.3141 -0.000000 0.000000 
1 1 1    0   32   14 o   5.4956   3.4117   9.4871   33.351   0.0000   0.0000   9.4871   33.351   5.4956   3.4117   5.4956   3.4117 -0.000000 0.000000 
1 1 1    0   32   15 o   56.276   3.6976  1450.52  182.936   0.0000   0.0000  1450.52  182.936   56.276   3.6976   56.276   3.6976 -0.000000 0.000000 
1 1 1    0   32   16 o   11.962   6.3210   97.841   89.761   0.0000   0.0000   97.841   89.761   11.962   6.3210   11.962   6.3210 -0.000000 0.000000 
1 1 1    0   32   17 o   16.889   3.3767  142.458   44.932   0.0000   0.0000  142.458   44.932   16.889   3.3767   16.889   3.3767 -0.000000 0.000000 
1 1 1    0   33    1 o   35.349   2.3967  565.237   74.433   0.0000   0.0000  565.237   74.433   35.349   2.3967   35.349   2.3967 -0.000000 0.000000 
1 1 1    0   33    2 o   20.874   2.7783  204.749   48.944   0.0000   0.0000  204.749   48.944   20.874   2.7783   20.874   2.7783 -0.000000 0.000000 
1 1 1    0   33    3 o   13.992   6.1614  128.315   80.252   0.0000   0.0000  128.315   80.252   13.992   6.1614   13.992   6.1614 -0.000000 0.000000 
1 1 1    0   33    4 o   8.1996   4.6297   40.652   51.617   0.0000   0.0000   40.652   51.617   8.1996   4.6297   8.1996   4.6297 -0.000000 0.000000 
1 1 1    0   33    5 o   13.758   5.0463  113.954   56.940   0.0000   0.0000  113.954   56.940   13.758   5.0463   13.758   5.0463 -0.000000 0.000000 
1 1 1    0   33    6 o   29.520   2.4410  396.963   62.977   0.0000   0.0000  396.963   62.977   29.520   2.4410   29.520   2.4410 -0.000000 0.000000 
1 1 1    0   33    7 o   89.752   3.4160  3633.89  271.341   0.0000   0.0000  3633.89  271.341   89.752   3.4160   89.752   3.4160 -0.000000 0.000000 
1 1 1    0   33    8 o   17.356   4.4110  159.102   58.774   0.0000   0.0000  159.102   58.774   17.356   4.4110   17.356   4.4110 -0.000000 0.000000 
1 1 1    0   33    9 o   22.480   2.3749  233.159   46.195   0.0000   0.0000  233.159   46.195   22.480   2.3749   22.480   2.3749 -0.000000 0.000000 
1 1 1    0   33   10 o   25.339   4.3909  315.167   89.898   0.0000   0.0000  315.167   89.898   25.339   4.3909   25.339   4.3909 -0.000000 0.000000 
1 1 1    0   33   11 o   33.320   4.6150  533.308  129.064   0.0000   0.0000  533.308  129.064   33.320   4.6150   33.320   4.6150 -0.000000 0.000000 
1 1 1    0   33   12 o   1.3931   1.0322 -38.0499   10.580   0.0000   0.0000 -38.0499   10.580   1.3931   1.0322   1.3931   1.0322 -0.000000 0.000000 
1 1 1    0   33   13 o   20.001   2.3118  185.851   39.630   0.0000   0.0000  185.851   39.630   20.001   2.3118   20.001   2.3118 -0.000000 0.000000 
1 1 1    0   33   14 o   40.153   2.4276  729.648   85.828   0.0000   0.0000  729.648   85.828   40.153   2.4276   40.153   2.4276 -0.000000 0.000000 
1 1 1    0   33   15 o   80.229   3.2867  2919.72  233.249   0.0000   0.0000  2919.72  233.249   80.229   3.2867   80.229   3.2867 -0.000000 0.000000 
1 1 1    0   33   16 o   61.794   3.7248  1749.84  202.676   0.0000   0.0000  1749.84  202.676   61.794   3.7248   61.794   3.7248 -0.000000 0.000000 
1 1 1    0   33   17 o   7.7612   4.5928   32.152   54.607   0.0000   0.0000   32.152   54.607   7.7612   4.5928   7.7612   4.5928 -0.000000 0.000000 
1 1 1    0   34    1 o   7.3619   4.7535   1.6070   72.451   0.0000   0.0000   1.6070   72.451   7.3619   4.7535   7.3619   4.7535 -0.000000 0.000000 
1 1 1    0   34    2 o   40.042   3.0350  732.023  106.484   0.0000   0.0000  732.023  106.484   40.042   3.0350   40.042   3.0350 -0.000000 0.000000 
1 1 1    0   34    3 o   33.140   2.9316  504.105   84.712   0.0000   0.0000  504.105   84.712   33.140   2.9316   33.140   2.9316 -0.000000 0.000000 
1 1 1    0   34    4 o   60.351   2.9092  1646.18  155.072   0.0000   0.0000  1646.18  155.072   60.351   2.9092   60.351   2.9092 -0.000000 0.000000 
1 1 1    0   34    5 o   41.386   2.3638  773.556   86.216   0.0000   0.0000  773.556   86.216   41.386   2.3638   41.386   2.3638 -0.000000 0.000000 
1 1 1    0   34    6 o   27.166   2.1370  335.735   50.815   0.0000   0.0000  335.735   50.815   27.166   2.1370   27.166   2.1370 -0.000000 0.000000 
1 1 1    0   34    7 o   4.9493   3.3805 -27.6019   46.468   0.0000   0.0000 -27.6019   46.468   4.9493   3.3805   4.9493   3.3805 -0.000000 0.000000 
1 1 1    0   34    8 o   24.732   3.2964  289.414   68.790   0.0000   0.0000  289.414   68.790   24.732   3.2964   24.732   3.2964 -0.000000 0.000000 
1 1 1    0   34    9 o   15.021   4.4579  125.439   51.730   0.0000   0.0000  125.439   51.730   15.021   4.4579   15.021   4.4579 -0.000000 0.000000 
1 1 1    0   34   10 o   65.280   4.4343  1971.07  254.313   0.0000   0.0000  1971.07  254.313   65.280   4.4343   65.280   4.4343 -0.000000 0.000000 
1 1 1    0   34   11 o   17.423   5.6371  176.297   77.079   0.0000   0.0000  176.297   77.079   17.423   5.6371   17.423   5.6371 -0.000000 0.000000 
1 1 1    0   34   12 o   65.315   2.8158  1927.68  162.611   0.0000   0.0000  1927.68  162.611   65.315   2.8158   65.315   2.8158 -0.000000 0.000000 
1 1 1    0   34   13 o   14.443   4.9503  123.139   57.047   0.0000   0.0000  123.139   57.047   14.443   4.9503   14.443   4.9503 -0.000000 0.000000 
1 1 1    0   34   14 o   66.517   4.1052  2040.52  240.352   0.0000   0.0000  2040.52  240.352   66.517   4.1052   66.517   4.1052 -0.000000 0.000000 
1 1 1    0   34   15 f   44.011   3.6721  896.831  141.207   0.0000   0.0000  896.831  141.207   44.011   3.6721   44.011   3.6721 -0.000000 0.000000 
1 1 1    0   35    1 o   40.955   2.4879  759.493   89.708   0.0000   0.0000  759.493   89.708   40.955   2.4879   40.955   2.4879 -0.000000 0.000000 
1 1 1    0   35    2 o   10.342   5.1106   72.461   56.348   0.0000   0.0000   72.461   56.348   10.342   5.1106   10.342   5.1106 -0.000000 0.000000 
1 1 1    0   35    3 o   9.7013   5.0196   63.513   55.714   0.0000   0.0000   63.513   55.714   9.7013   5.0196   9.7013   5.0196 -0.000000 0.000000 
1 1 1    0   35    4 o   11.092   6.0326   82.667   83.906   0.0000   0.0000   82.667   83.906   11.092   6.0326   11.092   6.0326 -0.000000 0.000000 
1 1 1    0   35    5 o   15.568   6.5715  159.579   91.726   0.0000   0.0000  159.579   91.726   15.568   6.5715   15.568   6.5715 -0.000000 0.000000 
1 1 1    0   35    6 o   51.904   3.4788  1234.23  158.679   0.0000   0.0000  1234.23  158.679   51.904   3.4788   51.904   3.4788 -0.000000 0.000000 
1 1 1    0   35    7 o   9.5000   5.6299   49.596   82.263   0.0000   0.0000   49.596   82.263   9.5000   5.6299   9.5000   5.6299 -0.000000 0.000000 
1 1 1    0   35    8 o   5.8736   3.3873   19.642   28.464   0.0000   0.0000   19.642   28.464   5.8736   3.3873   5.8736   3.3873 -0.000000 0.000000 
1 1 1    0   35    9 o   54.198   4.2842  1365.75  203.217   0.0000   0.0000  1365.75  203.217   54.198   4.2842   54.198   4.2842 -0.000000 0.000000 
1 1 1    0   35   10 o   57.917   4.0095  1549.44  203.924   0.0000   0.0000  1549.44  203.924   57.917   4.0095   57.917   4.0095 -0.000000 0.000000 
1 1 1    0   35   11 o   6.8964   4.4171   5.8170   60.967   0.0000   0.0000   5.8170   60.967   6.8964   4.4171   6.8964   4.4171 -0.000000 0.000000 
1 1 1    0   36    0 o   27.598   4.9859  375.191  110.338   0.0000   0.0000  375.191  110.338   27.598   4.9859   27.598   4.9859 -0.000000 0.000000 
1 1 1    0   36    1 o   11.028   5.2114   82.249   57.748   0.0000   0.0000   82.249   57.748   11.028   5.2114   11.028   5.2114 -0.000000 0.000000 
1 1 1    0   36    2 o   8.5456   4.8032   45.941   55.221   0.0000   0.0000   45.941   55.221   8.5456   4.8032   8.5456   4.8032 -0.000000 0.000000 
1 1 1    0   36    3 o   11.009   5.2052   81.987   57.620   0.0000   0.0000   81.987   57.620   11.009   5.2052   11.009   5.2052 -0.000000 0.000000 
1 1 1    0   36    4 o   10.014   5.0966   68.287   56.878   0.0000   0.0000   68.287   56.878   10.014   5.0966   10.014   5.0966 -0.000000 0.000000 
1 1 1    1    0    1 f  150.557   6.5897 10144.83  877.109   0.0000   0.0000 10144.83  877.109  150.557   6.5897  150.557   6.5897 -0.000000 0.000000 
1 1 1    1    0    2 o  202.994   8.7182 18476.01  1564.84   0.0000   0.0000 18476.01  1564.84  202.994   8.7182  202.994   8.7182 -0.000000 0.000000 
1 1 1    1    0    3 o  193.180   5.0667 16826.72  814.801 17125.38  1000.95 16240.10  1402.84  195.982   5.7632  190.378   8.3349 -0.000000 0.000000 
1 1 1    1    0    4 o  114.601   3.2529  5894.10  312.366  5962.71  385.840  5763.61  532.121  115.682   3.7653  113.521   5.3054 -0.000000 0.000000 
1 1 1    1    0    5 o   2.8821   1.1930   4.1511   5.2341   6.0431   6.5988   0.9411   8.5951   3.1136   1.6923   2.6507   1.6821 -0.000000 0.000000 
1 1 1    1    0    6 o  112.438   2.6149  5633.53  260.411  5563.73  368.274  5703.34  368.279  111.736   3.7212  113.139   3.6747 -0.000000 0.000000 
1 1 1    1    0    7 o  189.838   4.1472 16064.89  697.448 15719.88  985.593 16410.95  987.089  187.783   5.9243  191.893   5.8051 -0.000000 0.000000 
1 1 1    1    0    8 o  150.010   3.3133 10028.44  440.347 10105.06  621.771  9951.33  623.722  150.590   4.6601  149.431   4.7113 -0.000000 0.000000 
1 1 1    1    0    9 o  388.217   10.462 69230.65  3346.21 71630.88  4094.96 64406.91  5805.17  399.760   11.558  376.674   17.442 -0.000000 0.000000 
1 1 1    1    0   10 o  414.536   11.164 78974.16  3814.76 81609.89  4668.85 73680.61  6616.59  426.528   12.351  402.544   18.602 -0.000000 0.000000 
1 1 1    1    0   11 o   65.793   2.2894  1924.03  123.483  1903.22  148.865  1969.94  221.097   65.314   2.5759   66.272   3.7855 -0.000000 0.000000 
1 1 1    1    0   12 o  173.993   4.6302 13371.26  675.761 13950.79  1168.91 13080.34  828.182  176.666   7.4820  171.320   5.4567 -0.000000 0.000000 
1 1 1    1    0   13 o  419.809   12.612 79261.25  4677.98 75612.95  6620.46 82899.00  6610.87  409.978   18.269  429.639   17.394 -0.000000 0.000000 
1 1 1    1    0   14 o  190.003   8.3484 16143.79  1402.28   0.0000   0.0000 16143.79  1402.28  190.003   8.3484  190.003   8.3484 -0.000000 0.000000 
1 1 1    1    0   15 o  340.056   8.7394 51088.64  2494.56 53675.96  4317.13 49791.76  3056.47  346.093   14.101  334.019   10.328 -0.000000 0.000000 
1 1 1    1    0   16 o  271.568   6.9693 32486.66  1590.83 34449.86  2751.37 31500.74  1949.79  277.404   11.212  265.732   8.2816 -0.000000 0.000000 
1 1 1    1    0   17 o  217.259   4.6665 21045.05  897.983 21703.17  1269.09 20385.19  1270.79  220.685   6.4891  213.833   6.7078 -0.000000 0.000000 
1 1 1    1    0   18 o   80.912   2.4801  2949.49  167.823  3004.57  207.445  2845.16  285.507   82.104   2.8533   79.721   4.0573 -0.000000 0.000000 
1 1 1    1    0   19 o  166.950   4.4508 12341.70  624.127 12116.91  766.681 12783.35  1074.64  164.856   5.2496  169.044   7.1890 -0.000000 0.000000 
1 1 1    1    0   20 o   35.736   1.4968  573.465   47.070  599.014   66.437  547.716   66.698   36.554   2.0619   34.918   2.1704 -0.000000 0.000000 
1 1 1    1    0   21 o  160.004   3.5350 11416.58  501.101 11504.04  708.305 11328.94  709.024  160.622   4.9771  159.385   5.0212 -0.000000 0.000000 
1 1 1    1    0   22 o   49.475   1.6642  1094.73   72.713  1067.36  102.831  1122.10  102.832   48.847   2.3838   50.102   2.3229 -0.000000 0.000000 
1 1 1    1    0   23 o   22.096   1.9716  208.176   33.772  184.480   39.422  273.520   65.464   19.993   2.2996   24.198   3.2033 -0.000000 0.000000 
1 1 1    1    0   24 o  153.834   4.1131 10379.53  529.613  9977.61  645.267 11209.19  927.087  149.509   4.8723  158.158   6.6280 -0.000000 0.000000 
1 1 1    1    0   25 o  191.766   4.1942 16435.12  712.568 16690.96  1007.76 16179.31  1007.69  193.273   5.8845  190.259   5.9782 -0.000000 0.000000 
1 1 1    1    0   26 o  119.689   3.5151  6440.11  347.306  6328.00  609.438  6494.04  422.653  118.736   5.8122  120.642   3.9551 -0.000000 0.000000 
1 1 1    1    0   27 o   92.255   2.9397  3813.25  223.052  3795.85  394.871  3821.40  270.308   91.965   4.8667   92.546   3.2989 -0.000000 0.000000 
1 1 1    1    0   28 o   93.621   2.7753  3821.67  220.816  4267.11  375.858  3586.89  272.872   97.625   4.3556   89.617   3.4407 -0.000000 0.000000 
1 1 1    1    0   29 o  123.844   3.5058  6899.88  363.144  6771.04  621.312  6966.72  447.548  122.779   5.7274  124.909   4.0448 -0.000000 0.000000 
1 1 1    1    0   30 o   89.778   2.2399  3599.14  178.043  3656.11  252.014  3542.38  251.568   90.494   3.1449   89.063   3.1904 -0.000000 0.000000 
1 1 1    1    0   31 o  169.577   4.6244 13073.56  653.266 13295.96  803.581 12640.16  1121.79  172.189   5.2670  166.965   7.6025 -0.000000 0.000000 
1 1 1    1    0   32 o  109.082   3.2012  5389.87  292.152  5489.74  361.225  5200.99  496.765  110.776   3.6816  107.388   5.2381 -0.000000 0.000000 
1 1 1    1    0   33 o   3.8029   1.7325  -1.2644   13.749  -8.1138   19.590   5.3847   19.302   3.4053   2.2877   4.2005   2.6023 -0.000000 0.000000 
1 1 1    1    0   34 o   11.654   2.8392   71.043   27.970  123.192   47.081   42.601   34.771   15.258   4.0222   8.0487   4.0082 -0.000000 0.000000 
1 1 1    1    0   35 o   3.1109   1.5292 -12.3910   12.706  -8.0163   14.383 -27.9364   27.112   2.8050   1.9062   3.4169   2.3918 -0.000000 0.000000 
1 1 1    1    0   36 o   63.304   2.6457  1795.77  148.125  1795.77  148.125   0.0000   0.0000   63.304   2.6457   63.304   2.6457 -0.000000 0.000000 
1 1 1    1    0   37 o   79.433   2.7273  2844.56  178.045  2837.27  215.646  2860.15  315.568   79.516   3.0646   79.349   4.5122 -0.000000 0.000000 
1 1 1    1    0   38 o   21.945   1.7801  224.441   32.964  258.455   46.662  190.554   46.574   23.767   2.2578   20.123   2.7526 -0.000000 0.000000 
1 1 1    1    0   39 o   10.485   2.9317   69.242   26.056   59.687   48.278   73.169   30.951   9.4738   4.7222   11.497   3.4756 -0.000000 0.000000 
1 1 1    1    0   40 o   61.409   2.7048  1695.94  146.834   0.0000   0.0000  1695.94  146.834   61.409   2.7048   61.409   2.7048 -0.000000 0.000000 
1 1 1    1    0   41 o   18.955   2.4652  175.798   35.428  180.101   59.777  173.469   43.985   18.799   4.0861   19.112   2.7590 -0.000000 0.000000 
1 1 1    1    0   42 o   83.117   2.2520  3126.20  165.640  3131.85  235.786  3120.69  232.745   83.182   3.2031   83.051   3.1665 -0.000000 0.000000 
1 1 1    1    0   43 o   90.617   2.3540  3727.59  188.740  3637.84  268.629  3815.10  265.240   89.499   3.3913   91.736   3.2656 -0.000000 0.000000 
1 1 1    1    1    0 o  201.441   8.7133 18190.85  1551.90   0.0000   0.0000 18190.85  1551.90  201.441   8.7133  201.441   8.7133 -0.000000 0.000000 
1 1 1    1    1    1 o  231.392   5.7533 23034.88  1132.39 27111.30  1958.92 20989.06  1387.75  245.993   8.9683  216.791   7.2092 29.20222 11.50661 
1 1 1    1    1    2 o  105.671   4.9470  4972.03  464.174  4972.03  464.174   0.0000   0.0000  105.671   4.9470  ?   ?       ?      ? 
1 1 1    1    1    3 o  183.235   3.8669 14956.24  628.615 14245.22  889.234 15666.50  888.757  178.867   5.5989  187.603   5.3353 -8.735779 7.733854 
1 1 1    1    1    4 o  159.987   2.6259 11395.94  368.734 11215.85  563.743 11530.60  487.470  158.870   3.9963  161.103   3.4077 -2.233765 5.251896 
1 1 1    1    1    5 o  183.671   3.0554 14997.64  493.004 14952.19  753.650 15031.64  651.811  183.414   4.6276  183.927   3.9911 -0.5129089 6.110895 
1 1 1    1    1    6 o  129.795   2.2303  7463.19  254.662  7634.40  389.458  7335.31  336.592  131.087   3.3459  128.503   2.9499 2.583572 4.460603 
1 1 1    1    1    7 o  116.581   1.9097  6036.90  197.678  6123.81  280.176  5950.76  278.947  117.417   2.6873  115.745   2.7141 1.671440 3.819433 
1 1 1    1    1    8 o  241.043   3.6107 25846.26  772.802 25816.54  1093.59 25875.90  1092.23  240.904   5.1124  241.182   5.1002 -0.2779236 7.221362 
1 1 1    1    1    9 o   83.967   1.6189  3148.77  119.158  3245.58  157.844  3020.50  181.692   85.480   2.0796   82.454   2.4816 3.025620 3.237768 
1 1 1    1    1   10 o  253.734   4.4228 28699.17  996.210 29470.62  1410.45 27931.20  1407.26  257.149   6.1771  250.318   6.3314 6.830475 8.845522 
1 1 1    1    1   11 f  167.788   3.1826 12514.65  446.204 12523.21  775.761 12510.42  545.464  167.791   5.2068  167.786   3.6612 0.5401611E-02 6.365193 
1 1 1    1    1   12 o  128.563   2.6443  7384.15  295.445  7137.92  464.427  7551.53  382.917  126.743   4.1268  130.383   3.3075 -3.640381 5.288644 
1 1 1    1    1   13 o  578.580   12.119 150566.59  6225.02 147291.70  8807.92 153835.00  8799.08  572.208   17.335  584.952   16.941 -12.74402 24.23851 
1 1 1    1    1   14 o  493.338   12.240 110558.50  4606.49 111699.00  5316.75 107124.70  9225.29  500.089   11.973  486.587   21.352 13.50198 24.47978 
1 1 1    1    1   15 o  318.316   6.1631 45379.02  1701.13 46299.54  2194.40 43992.71  2692.96  322.506   7.6629  314.126   9.6547 8.379791 12.32612 
1 1 1    1    1   16 o  473.534   7.5732 100306.70  3149.55 101015.40  4166.76 99361.98  4810.57  475.715   9.8643  471.353   11.494 4.361877 15.14638 
1 1 1    1    1   17 o  410.146   7.3250 74661.00  2523.28 73716.09  3092.01 76544.84  4365.85  406.664   8.5629  413.628   11.887 -6.964539 14.65007 
1 1 1    1    1   18 o   66.378   1.3902  1951.94   81.455  1914.26  108.954  1999.68  122.649   65.655   1.8689   67.102   2.0585 -1.447128 2.780315 
1 1 1    1    1   19 o  127.185   2.2099  7192.54  247.022  7154.02  376.708  7221.59  327.187  126.879   3.3437  127.492   2.8902 -0.6133499 4.419702 
1 1 1    1    1   20 o  221.531   3.5751 21821.39  696.526 22039.74  1063.32 21657.28  921.834  222.460   5.3830  220.602   4.7061 1.858032 7.150128 
1 1 1    1    1   21 o  126.145   2.0578  7071.99  230.489  7057.69  326.294  7086.23  325.628  126.018   2.9160  126.273   2.9042 -0.2549820 4.115537 
1 1 1    1    1   22 o   91.827   1.7213  3727.28  139.140  3603.94  183.704  3893.27  213.099   90.059   2.2972   93.595   2.5642 -3.535568 3.442696 
1 1 1    1    1   23 o  278.469   4.5079 34625.50  1103.64 34391.03  1459.55 34938.55  1686.50  277.499   5.9234  279.439   6.7970 -1.939575 9.015838 
1 1 1    1    1   24 o   43.311   1.2016  828.308   45.579  862.521   71.183  804.534   59.338   44.063   1.8194   42.559   1.5702 1.503563 2.403231 
1 1 1    1    1   25 o  257.681   4.9806 29630.02  1117.65 30603.43  1774.46 28989.91  1438.95  260.925   7.6589  254.437   6.3692 6.487610 9.961167 
1 1 1    1    1   26 o   44.208   1.2425  868.974   48.060  864.333   74.525  872.278   62.882   44.104   1.9030   44.312   1.5982 -0.2076721 2.485033 
1 1 1    1    1   27 o  195.931   3.4646 17133.71  602.696 17339.02  850.218 16926.34  854.481  197.120   4.8575  194.743   4.9415 2.377136 6.929189 
1 1 1    1    1   28 o   31.348   1.2416  437.077   34.453  442.299   47.073  431.052   50.564   31.551   1.6802   31.145   1.8283 0.4058876 2.483142 
1 1 1    1    1   29 o  152.369   2.5779 10353.56  345.459 10367.19  458.272 10335.63  525.756  152.530   3.3836  152.208   3.8901 0.3220215 5.155758 
1 1 1    1    1   30 o   71.739   1.6761  2303.10  101.845  2334.26  126.772  2246.39  171.028   72.453   1.9705   71.026   2.7119 1.426804 3.352187 
1 1 1    1    1   31 o  173.235   2.9111 13463.39  443.114 13589.93  587.436 13296.35  674.955  174.296   3.7957  172.174   4.4149 2.121765 5.822237 
1 1 1    1    1   32 o   70.420   1.5075  2208.68   93.423  2203.73  141.826  2212.48  124.169   70.336   2.2709   70.503   1.9834 -0.1672897 3.015097 
1 1 1    1    1   33 o   55.752   1.4292  1384.66   70.707  1387.68   98.286  1381.41  101.795   55.819   1.9830   55.685   2.0587 0.1331444 2.858450 
1 1 1    1    1   34 o   94.941   2.1819  4052.80  179.400  3966.08  285.612  4109.31  230.559   94.003   3.4218   95.879   2.7081 -1.876167 4.363760 
1 1 1    1    1   35 o   4.1862   1.3246  -6.2334   10.056  -3.1236   12.996 -10.8732   15.874   4.1887   1.8336   4.1837   1.9122 0.5025387E-02 2.649297 
1 1 1    1    1   36 o   46.171   1.3643  952.588   55.789  984.987   77.050  916.881   80.886   47.007   1.8460   45.336   2.0093 1.671085 2.728539 
1 1 1    1    1   37 o   52.312   1.3313  1215.30   61.108  1255.85   94.611  1186.28   80.045   53.040   2.0089   51.584   1.7475 1.456001 2.662601 
1 1 1    1    1   38 o   55.387   1.3838  1377.05   66.995  1327.38  103.288  1413.11   88.022   54.490   2.1347   56.284   1.7612 -1.794212 2.767508 
1 1 1    1    1   39 o   21.980   1.3179  217.040   25.382  207.163   38.689  224.503   33.632   21.527   2.0241   22.433   1.6884 -0.9062748 2.635813 
1 1 1    1    1   40 o   68.821   1.6297  2123.57   99.554  2076.33  138.536  2174.02  143.158   68.034   2.2933   69.609   2.3162 -1.574959 3.259380 
1 1 1    1    1   41 o   28.480   1.4449  364.678   34.839  365.889   43.251  362.442   58.790   28.596   1.7034   28.364   2.3343 0.2318058 2.889722 
1 1 1    1    1   42 o   39.805   1.7986  707.885   53.040  700.557   60.140  733.538  112.523   39.552   1.7124   40.057   3.1635 -0.5058327 3.597282 
1 1 1    1    1   43 o   11.067   1.9666   59.476   19.487   70.365   25.572   44.397   30.093   12.266   2.4339   9.8690   3.0897 2.396558 3.933215 
1 1 1    1    2    0 o   79.531   4.2510  2835.20  298.245   0.0000   0.0000  2835.20  298.245   79.531   4.2510   79.531   4.2510 -0.000000 0.000000 
1 1 1    1    2    1 o  324.067   8.6546 48125.91  2327.26 49481.35  2850.80 45417.86  4029.52  332.048   9.6690  316.086   14.357 15.96216 17.30928 
1 1 1    1    2    2 o  291.904   7.9158 39293.84  1905.03 41228.44  2333.93 35432.13  3297.48  303.649   8.6563  280.159   13.255 23.48935 15.83150 
1 1 1    1    2    3 o  144.557   4.5785  9303.73  587.462  9637.68  833.244  8973.67  828.372  147.142   6.3775  141.971   6.5711 5.170807 9.157094 
1 1 1    1    2    4 o  253.066   5.3683 28519.49  1206.17 29021.53  1706.89 28018.76  1704.67  255.297   7.5296  250.835   7.6536 4.461563 10.73654 
1 1 1    1    2    5 o   89.287   2.3374  3544.58  180.961  3527.48  288.543  3555.66  232.331   89.103   3.6470   89.470   2.9244 -0.3672562 4.674702 
1 1 1    1    2    6 o  120.239   2.0512  6379.44  216.972  6723.47  333.725  6127.54  285.562  123.024   3.0550  117.453   2.7381 5.571747 4.102488 
1 1 1    1    2    7 o  280.655   4.6583 35227.98  1145.74 34049.31  1752.31 36108.19  1514.28  276.466   7.1381  284.845   5.9870 -8.378754 9.316537 
1 1 1    1    2    8 o  104.024   1.8815  4854.36  171.233  5131.16  227.595  4493.32  259.935  107.480   2.3848  100.567   2.9109 6.913315 3.763023 
1 1 1    1    2    9 o  148.390   2.6329  9792.40  346.904  9882.51  490.822  9702.46  490.371  149.073   3.7080  147.707   3.7389 1.366226 5.265773 
1 1 1    1    2   10 o  113.816   1.9880  5773.32  198.515  5635.31  303.242  5876.83  262.608  112.615   3.0325  115.017   2.5713 -2.401588 3.975938 
1 1 1    1    2   11 f  449.246   10.818 89927.87  3749.56 93109.97  7505.73 88869.65  4328.35  452.827   18.667  445.665   10.938 7.161804 21.63547 
1 1 1    1    2   12 o  275.138   5.0683 33719.38  1165.11 33611.36  2023.76 33772.93  1424.94  274.693   8.2971  275.583   5.8232 -0.8901672 10.13661 
1 1 1    1    2   13 f  396.913   9.6470 70137.76  2948.84 71268.40  5899.17 69761.13  3404.74  398.241   16.682  395.585   9.6930 2.656311 19.29401 
1 1 1    1    2   14 o  316.015   6.6307 44500.64  1860.59 44473.07  2630.81 44528.23  2631.73  315.917   9.3785  316.113   9.3759 -0.1961670 13.26135 
1 1 1    1    2   15 o  496.098   11.557 110602.00  4065.63 110583.90  4546.12 110674.20  9086.13  497.847   10.284  494.349   20.700 3.498383 23.11341 
1 1 1    1    2   16 o  190.410   4.5815 15809.14  677.675 15475.39  782.758 16807.86  1354.07  186.583   4.7247  194.236   7.8510 -7.653152 9.163033 
1 1 1    1    2   17 o  187.457   3.0933 15673.89  508.735 16003.49  673.560 15236.16  776.235  189.776   3.9972  185.138   4.7218 4.637466 6.186522 
1 1 1    1    2   18 o  124.295   2.1398  6850.49  234.108  6764.25  310.319  6964.40  356.653  123.394   2.8322  125.195   3.2083 -1.801140 4.279553 
1 1 1    1    2   19 o   19.874   0.9965  175.647   17.558  167.073   25.071  183.900   24.597   19.397   1.4556   20.351   1.3612 -0.9536171 1.992933 
1 1 1    1    2   20 o  202.487   3.3280 18330.75  590.708 17698.79  902.395 18804.57  781.385  199.377   5.0972  205.598   4.2802 -6.220200 6.655964 
1 1 1    1    2   21 o  231.863   4.0540 23966.46  834.509 23463.28  1179.61 24470.60  1180.74  229.417   5.7907  234.309   5.6752 -4.891815 8.107971 
1 1 1    1    2   22 o   69.138   1.4344  2118.46   87.284  2085.88  115.579  2161.71  133.156   68.524   1.8995   69.753   2.1499 -1.228867 2.868843 
1 1 1    1    2   23 o  138.648   2.2087  8549.06  271.896  8704.74  385.189  8394.47  383.853  139.908   3.1006  137.389   3.1465 2.519440 4.417489 
1 1 1    1    2   24 o  152.426   2.5759 10334.43  344.917 10383.81  528.326 10297.75  455.342  152.716   3.8961  152.136   3.3707 0.5798950 5.151834 
1 1 1    1    2   25 o   65.485   1.7732  1927.01   98.718  1833.53  163.347  1980.80  123.905   64.207   2.8651   66.763   2.0901 -2.556267 3.546468 
1 1 1    1    2   26 o  110.825   2.2936  5499.77  211.524  5369.04  368.315  5564.10  258.384  109.788   3.7782  111.861   2.6014 -2.073341 4.587102 
1 1 1    1    2   27 o  262.326   4.2602 30731.99  983.142 31235.13  1500.99 30353.93  1301.09  264.070   6.4014  260.581   5.6231 3.488953 8.520383 
1 1 1    1    2   28 o   56.002   1.3257  1387.98   65.208  1356.20   85.670  1431.76  100.543   55.247   1.7464   56.757   1.9950 -1.510990 2.651384 
1 1 1    1    2   29 o  125.601   2.5050  7033.01  263.457  7033.57  322.828  7031.88  455.871  125.694   2.8925  125.507   4.0906 0.1869278 5.009944 
1 1 1    1    2   30 o  101.596   2.6530  4505.91  196.334  4430.59  220.646  4792.28  430.257   99.768   2.4907  103.423   4.6852 -3.654709 5.306062 
1 1 1    1    2   31 o  127.152   2.2317  7195.91  250.008  7061.41  332.046  7371.98  379.895  125.822   2.9721  128.482   3.3299 -2.660828 4.463357 
1 1 1    1    2   32 o   57.440   1.2520  1468.22   63.842  1438.07   90.569  1497.99   90.007   56.852   1.7941   58.028   1.7468 -1.175480 2.504048 
1 1 1    1    2   33 o   69.333   1.5709  2141.26   96.658  2042.58  134.851  2245.53  138.617   67.689   2.2436   70.978   2.1994 -3.288925 3.141887 
1 1 1    1    2   34 o   52.892   1.7480  1252.68   81.846  1158.67  116.931  1342.98  114.600   50.927   2.5858   54.857   2.3527 -3.930588 3.495954 
1 1 1    1    2   35 o   65.123   1.5226  1892.67   88.026  1851.92  124.597  1933.28  124.380   64.420   2.1782   65.827   2.1279 -1.407600 3.045126 
1 1 1    1    2   36 o   46.358   1.5167  961.435   61.387  947.797   95.613  970.999   80.068   46.054   2.3381   46.662   1.9324 -0.6081657 3.033314 
1 1 1    1    2   37 o   23.775   1.4581  252.421   28.201  252.435   51.481  252.415   33.708   23.747   2.4414   23.802   1.5949 -0.5483246E-01 2.916218 
1 1 1    1    2   38 o  112.508   2.3383  5677.32  220.646  5825.40  382.516  5603.48  270.113  113.303   3.8021  111.714   2.7230 1.589859 4.676615 
1 1 1    1    2   39 o   10.265   1.7455   47.724   15.624   59.985   24.332   39.122   20.381   11.348   2.4837   9.1820   2.4531 2.166081 3.490929 
1 1 1    1    2   40 o   34.686   1.1798  537.066   36.327  553.434   51.638  521.027   51.116   35.211   1.6516   34.161   1.6852 1.050243 2.359556 
1 1 1    1    2   41 o   61.713   1.6479  1699.63   85.206  1667.10  104.039  1765.88  148.490   60.970   1.9217   62.456   2.6776 -1.486313 3.295816 
1 1 1    1    2   42 o   72.143   2.5943  2361.28  146.011  2314.62  169.453  2495.76  287.711   71.443   2.6712   72.843   4.4482 -1.400459 5.188603 
1 1 1    1    2   43 o   63.262   1.4552  1806.13   81.041  1838.16  108.348  1765.45  122.099   63.962   1.9077   62.563   2.1979 1.399189 2.910359 
1 1 1    1    3    0 o  349.300   14.876 54924.94  4594.94   0.0000   0.0000 54924.94  4594.94  349.300   14.876  349.300   14.876 -0.000000 0.000000 
1 1 1    1    3    1 o  299.577   6.3545 40102.42  1688.45 37938.48  2388.79 42262.86  2386.86  291.448   9.2307  307.706   8.7359 -16.25803 12.70907 
1 1 1    1    3    2 o  356.720   10.695 57256.86  3385.99 55319.70  4789.12 59193.03  4787.91  350.605   15.383  362.835   14.861 -12.22964 21.38929 
1 1 1    1    3    3 o  203.658   8.8125 18488.36  1593.62   0.0000   0.0000 18488.36  1593.62  ?   ?   203.658   8.8125      ?      ? 
1 1 1    1    3    4 o  195.840   6.0148 17097.02  1045.68 17553.30  1479.60 16641.71  1478.03  198.461   8.3962  193.220   8.6148 5.241379 12.02959 
1 1 1    1    3    5 o  218.717   6.7430 21450.02  1301.08 18664.16  1840.60 24232.25  1839.40  204.382   10.142  233.053   8.8887 -28.67145 13.48601 
1 1 1    1    3    6 o  126.043   3.4871  7185.04  370.009  7466.77  460.689  6673.01  621.073  129.617   4.0028  122.468   5.7113 7.148872 6.974290 
1 1 1    1    3    7 o   57.135   1.5507  1460.58   77.181  1509.44  100.822  1391.42  119.954   58.300   1.9476   55.971   2.4136 2.329742 3.101401 
1 1 1    1    3    8 o  119.349   2.4536  6313.44  255.904  6233.27  332.544  6429.85  400.724  118.434   3.1622  120.264   3.7525 -1.829842 4.907244 
1 1 1    1    3    9 o  183.535   3.0621 14977.08  494.153 15065.83  754.313 14910.35  654.040  183.984   4.6173  183.087   4.0231 0.8971405 6.124112 
1 1 1    1    3   10 o  184.193   3.0469 15095.37  493.022 15154.51  652.095 15016.46  753.278  184.635   3.9775  183.751   4.6168 0.8840790 6.093892 
1 1 1    1    3   11 o  198.272   3.7911 17668.43  623.448 16956.79  1087.69 18016.63  760.834  195.205   6.2752  201.339   4.2558 -6.133835 7.582217 
1 1 1    1    3   12 o  103.737   2.2518  4844.76  193.179  4599.71  337.981  4963.66  235.424  101.754   3.7407  105.721   2.5079 -3.967468 4.503618 
1 1 1    1    3   13 o  179.443   3.2368 14315.72  515.390 14913.26  728.385 13716.58  729.358  183.199   4.4777  175.688   4.6753 7.510635 6.473683 
1 1 1    1    3   14 o  110.712   2.1078  5443.42  207.196  5489.41  294.849  5398.56  291.223  111.174   2.9868  110.251   2.9748 0.9236755 4.215533 
1 1 1    1    3   15 o  214.161   3.9778 20325.16  715.071 20182.66  876.718 20608.33  1235.90  213.098   4.6334  215.224   6.4671 -2.126083 7.955575 
1 1 1    1    3   16 o  333.906   6.4662 49874.71  1874.84 50428.27  2418.83 49041.67  2967.29  336.402   8.0977  331.409   10.083 4.992798 12.93247 
1 1 1    1    3   17 o  215.807   3.4843 20660.33  661.568 20383.73  875.440 21028.61  1010.15  214.145   4.6040  217.468   5.2313 -3.323654 6.968693 
1 1 1    1    3   18 o  150.412   2.5216 10034.54  333.751  9906.70  441.932 10204.24  509.167  149.310   3.3334  151.515   3.7846 -2.205551 5.043259 
1 1 1    1    3   19 o  128.783   2.0733  7369.29  237.084  7333.34  335.974  7404.94  334.605  128.470   2.9452  129.096   2.9190 -0.6264954 4.146684 
1 1 1    1    3   20 o  109.879   1.9480  5333.35  188.686  5119.59  250.116  5615.66  287.444  107.343   2.6241  112.414   2.8797 -5.071457 3.895985 
1 1 1    1    3   21 o   64.021   1.4703  1820.74   83.583  1815.64  118.284  1825.82  118.124   63.931   2.0837   64.111   2.0750 -0.1792450 2.940644 
1 1 1    1    3   22 o  137.908   2.7359  8585.11  313.422  8114.68  542.903  8820.27  383.848  134.973   4.5299  140.843   3.0693 -5.870682 5.471820 
1 1 1    1    3   23 o  123.845   2.1812  6820.92  237.130  6819.70  363.781  6821.81  312.693  123.820   3.3088  123.870   2.8429 -0.5010986E-01 4.362351 
1 1 1    1    3   24 o   51.345   1.2831  1177.13   57.543  1136.87   89.034  1206.02   75.408   50.584   1.9822   52.106   1.6298 -1.521965 2.566237 
1 1 1    1    3   25 o   68.276   1.4286  2061.88   85.923  2144.83  131.078  1999.39  113.777   69.471   2.1249   67.081   1.9102 2.390495 2.857258 
1 1 1    1    3   26 o  120.796   2.3975  6441.28  242.569  6658.43  423.011  6334.90  296.086  122.248   3.8969  119.343   2.7941 2.904945 4.795085 
1 1 1    1    3   27 o   87.150   1.6967  3347.91  129.867  3562.19  201.422  3195.46  169.896   89.510   2.5343   84.790   2.2566 4.720230 3.393328 
1 1 1    1    3   28 o  154.152   2.5739 10632.08  348.293 10895.39  462.360 10286.63  529.576  156.414   3.3290  151.891   3.9266 4.523651 5.147849 
1 1 1    1    3   29 o  250.446   4.6377 28138.78  973.790 27901.88  1192.85 28612.09  1686.06  249.462   5.3852  251.430   7.5521 -1.968521 9.275493 
1 1 1    1    3   30 o  119.374   2.1725  6357.82  227.632  6383.66  300.404  6322.98  348.838  119.697   2.8264  119.050   3.3000 0.6469803 4.344920 
1 1 1    1    3   31 o   83.173   1.8531  3083.69  128.967  3086.03  157.942  3079.01  223.406   83.271   2.1361   83.074   3.0286 0.1967316 3.706116 
1 1 1    1    3   32 o   13.989   1.6027   83.198   18.915   68.187   23.445  111.187   32.014   12.180   2.2507   15.797   2.2823 -3.616879 3.205399 
1 1 1    1    3   33 o   84.603   1.6853  3197.70  125.123  3224.97  165.227  3161.04  191.586   85.058   2.1877   84.148   2.5641 0.9101563 3.370545 
1 1 1    1    3   34 o   38.433   1.1851  658.784   40.188  669.466   54.129  645.665   59.990   38.787   1.5717   38.079   1.7742 0.7078400 2.370248 
1 1 1    1    3   35 o   54.110   1.5849  1310.05   74.269  1293.03  118.544  1321.05   95.289   53.786   2.4821   54.433   1.9715 -0.6467667 3.169812 
1 1 1    1    3   36 o   25.489   1.5317  290.503   34.612  277.745   49.579  302.632   48.342   24.937   2.2390   26.040   2.0907 -1.103207 3.063385 
1 1 1    1    3   37 o   38.362   1.2061  656.377   40.710  653.781   61.820  658.365   54.096   38.285   1.8185   38.440   1.5849 -0.1555443 2.412239 
1 1 1    1    3   38 o   88.307   1.9468  3477.62  144.060  3577.95  250.470  3428.02  176.104   89.087   3.1663   87.526   2.2659 1.561699 3.893585 
1 1 1    1    3   39 o   54.888   1.3658  1343.76   65.693  1360.29  101.736  1331.94   86.033   55.150   2.0775   54.626   1.7737 0.5234642 2.731693 
1 1 1    1    3   40 o   26.434   1.4086  310.013   31.343  304.353   38.452  321.221   54.106   26.110   1.6585   26.758   2.2772 -0.6482906 2.817177 
1 1 1    1    3   41 o   31.886   1.1853  455.293   33.526  477.358   47.308  433.033   47.518   32.669   1.6308   31.103   1.7206 1.566658 2.370660 
1 1 1    1    3   42 o   46.658   1.2338  975.343   51.112  990.953   72.783  960.154   71.794   47.026   1.7430   46.289   1.7467 0.7374878 2.467625 
1 1 1    1    3   43 o   43.688   1.9463  863.092   60.352  859.321   67.485  878.158  134.881   43.775   1.7362   43.601   3.4840 0.1746292 3.892586 
1 1 1    1    4    0 o   49.802   3.4747  1117.49  151.939   0.0000   0.0000  1117.49  151.939   49.802   3.4747   49.802   3.4747 -0.000000 0.000000 
1 1 1    1    4    1 o  508.469   15.075 116122.80  6806.24 116122.80  6806.24   0.0000   0.0000  508.469   15.075  ?   ?       ?      ? 
1 1 1    1    4    2 o   89.096   4.5486  3528.11  359.846   0.0000   0.0000  3528.11  359.846  ?   ?    89.096   4.5486      ?      ? 
1 1 1    1    4    3 o  275.756   8.3061 34033.17  2033.29 33163.98  2874.86 34903.15  2876.16  272.205   11.894  279.306   11.597 -7.101837 16.61214 
1 1 1    1    4    4 o   76.390   2.9302  2596.80  198.413  2424.28  280.918  2768.55  280.280   73.852   4.2838   78.928   3.9992 -5.075729 5.860454 
1 1 1    1    4    5 o  197.027   8.5756 17316.52  1500.29 17316.52  1500.29   0.0000   0.0000  197.027   8.5756  ?   ?       ?      ? 
1 1 1    1    4    6 o  260.175   11.127 30313.32  2570.68 30313.32  2570.68   0.0000   0.0000  260.175   11.127  ?   ?       ?      ? 
1 1 1    1    4    7 o  100.880   2.9161  4716.00  217.933  4177.62  445.517  4885.35  249.869   96.893   5.1783  104.867   2.6834 -7.973885 5.832294 
1 1 1    1    4    8 o  174.877   4.5594 13481.19  673.748 14174.81  1157.95 13126.20  828.411  178.111   7.3218  171.642   5.4355 6.468536 9.118800 
1 1 1    1    4    9 o  272.196   5.2481 33150.93  1241.29 32648.65  1961.33 33486.54  1603.21  270.321   8.1712  274.070   6.5878 -3.749756 10.49611 
1 1 1    1    4   10 o  268.963   7.0442 33434.82  1425.54 30254.09  2863.30 34483.04  1643.73  259.660   12.419  278.266   6.6525 -18.60605 14.08832 
1 1 1    1    4   11 o  157.357   2.9922 10930.68  394.905 11223.46  685.773 10785.42  483.034  158.900   4.8604  155.814   3.4913 3.086166 5.984362 
1 1 1    1    4   12 o  353.535   7.4574 55778.90  2340.25 54191.12  3312.56 57361.04  3306.67  348.485   10.705  358.586   10.385 -10.10098 14.91484 
1 1 1    1    4   13 o  416.726   6.6369 77736.79  2425.04 79763.63  3210.31 75043.35  3700.78  423.213   8.5429  410.239   10.159 12.97369 13.27388 
1 1 1    1    4   14 o  135.760   2.3267  8193.55  277.983  8239.75  369.861  8133.57  421.421  136.205   3.0582  135.316   3.5074 0.8889923 4.653397 
1 1 1    1    4   15 o  114.734   2.0943  5846.56  213.301  6036.30  303.316  5660.91  300.018  116.576   2.9302  112.892   2.9930 3.684158 4.188557 
1 1 1    1    4   16 o  172.710   3.2185 13169.22  466.694 12988.67  571.384 13531.08  808.900  170.975   3.7637  174.445   5.2222 -3.469620 6.437100 
1 1 1    1    4   17 o   83.116   2.0299  3148.39  143.594  3390.26  183.185  2762.92  231.258   87.371   2.3612   78.861   3.3026 8.509499 4.059838 
1 1 1    1    4   18 o  184.644   3.0054 15120.93  488.337 14880.85  646.323 15440.32  745.466  182.957   3.9785  186.330   4.5057 -3.372818 6.010758 
1 1 1    1    4   19 o  196.652   3.7846 17376.05  620.188 17688.74  759.835 16751.96  1073.46  199.425   4.2910  193.879   6.2355 5.546173 7.569226 
1 1 1    1    4   20 o  139.057   2.4065  8589.64  294.378  8546.64  390.119  8646.51  448.609  138.666   3.1684  139.449   3.6230 -0.7831268 4.812994 
1 1 1    1    4   21 o  255.603   4.1897 29137.73  941.144 29237.90  1438.63 29062.79  1244.36  255.897   6.3314  255.309   5.4890 0.5883331 8.379493 
1 1 1    1    4   22 o  280.887   5.2582 35833.66  1226.35 33915.01  2124.87 36791.96  1501.70  274.707   8.7112  287.067   5.8913 -12.35995 10.51630 
1 1 1    1    4   23 o  188.803   3.0963 15786.45  514.913 16597.26  787.298 15180.38  680.677  192.982   4.5945  184.625   4.1521 8.356827 6.192678 
1 1 1    1    4   24 o   55.829   1.3063  1372.74   64.277  1479.76   98.306  1292.83   84.951   57.712   1.9184   53.946   1.7735 3.765606 2.612528 
1 1 1    1    4   25 o   96.010   1.7506  4091.83  147.815  4142.41  225.814  4053.91  195.526   96.520   2.6348   95.500   2.3058 1.019669 3.501242 
1 1 1    1    4   26 o  107.930   2.0900  5185.25  200.132  5092.73  287.359  5272.39  278.890  106.990   3.0248  108.871   2.8849 -1.881142 4.179991 
1 1 1    1    4   27 o  127.036   2.3929  7180.59  269.852  7394.47  385.993  6976.12  377.407  128.886   3.3728  125.185   3.3953 3.701187 4.785746 
1 1 1    1    4   28 o  251.931   3.7487 28411.01  838.355 27695.22  1186.55 29124.55  1184.68  248.734   5.3723  255.127   5.2295 -6.392715 7.497319 
1 1 1    1    4   29 o  102.687   1.7525  4691.53  159.780  4761.65  226.665  4622.26  225.267  103.451   2.4676  101.923   2.4891 1.527306 3.504902 
1 1 1    1    4   30 o   15.899   1.3265  112.611   18.501  113.690   24.411  111.156   28.360   15.991   1.7192   15.807   2.0205 0.1835318 2.652964 
1 1 1    1    4   31 o   14.149   1.7274   92.224   18.393   93.691   21.380   88.050   36.077   14.516   1.6587   13.782   3.0306 0.7340698 3.454826 
1 1 1    1    4   32 o   99.022   2.7171  4234.56  207.261  4076.96  237.616  4735.91  423.797   95.558   2.8004  102.485   4.6571 -6.926727 5.434210 
1 1 1    1    4   33 o  101.673   2.0449  4622.97  184.568  4756.52  261.575  4490.54  260.466  103.144   2.8561  100.201   2.9275 2.943077 4.089893 
1 1 1    1    4   34 o   36.276   1.1725  587.468   36.789  578.261   58.887  593.362   47.116   36.032   1.8406   36.521   1.4529 -0.4896469 2.344905 
1 1 1    1    4   35 o   54.326   1.3415  1314.57   63.875  1320.89   98.674  1310.00   83.803   54.422   2.0419   54.231   1.7403 0.1912575 2.682961 
1 1 1    1    4   36 o   34.676   1.5174  534.353   46.613  500.638   63.357  574.136   68.822   33.490   2.1305   35.862   2.1613 -2.371372 3.034853 
1 1 1    1    4   37 o   68.583   1.8039  2133.03  107.656  1967.45  166.041  2253.13  141.407   66.186   2.8253   70.979   2.2436 -4.793045 3.607798 
1 1 1    1    4   38 o   93.607   1.7966  3915.26  148.163  3820.89  196.563  4039.43  225.466   92.357   2.3969   94.857   2.6769 -2.500366 3.593139 
1 1 1    1    4   39 o   58.857   1.5019  1549.49   78.461  1568.48  112.812  1531.71  109.198   59.201   2.1461   58.512   2.1017 0.6885872 3.003813 
1 1 1    1    4   40 o   90.939   1.8068  3721.58  144.347  3720.79  220.686  3722.17  190.828   90.841   2.7359   91.036   2.3607 -0.1955261 3.613635 
1 1 1    1    4   41 o   21.167   1.3035  200.892   24.491  197.898   34.925  203.789   34.355   21.009   1.8722   21.326   1.8143 -0.3167725 2.607010 
1 1 1    1    4   42 o   47.991   1.4537  1036.01   61.940  1029.81   88.055  1042.08   87.145   47.843   2.0728   48.138   2.0388 -0.2946167 2.907381 
1 1 1    1    4   43 o   36.088   1.2575  584.969   40.234  597.499   55.759  571.357   58.114   36.504   1.7203   35.672   1.8347 0.8317070 2.515049 
1 1 1    1    5    0 o  176.457   7.8174 13930.77  1219.39   0.0000   0.0000 13930.77  1219.39  176.457   7.8174  176.457   7.8174 -0.000000 0.000000 
1 1 1    1    5    1 o  219.592   6.6607 21467.30  1298.74 21467.30  1298.74   0.0000   0.0000  219.592   6.6607  ?   ?       ?      ? 
1 1 1    1    5    3 o  136.869   6.2646  8337.83  761.355  8337.83  761.355   0.0000   0.0000  136.869   6.2646  ?   ?       ?      ? 
1 1 1    1    5    4 o  133.481   6.1314  7929.91  726.719  7929.91  726.719   0.0000   0.0000  133.481   6.1314  ?   ?       ?      ? 
1 1 1    1    5    6 f  205.356   5.3212 18499.50  921.709 17845.75  1128.82 19807.26  1596.55  200.145   6.3518  210.567   8.5390 -10.42175 10.64235 
1 1 1    1    5    7 o  114.118   3.8307  5801.80  388.159  5781.78  549.749  5821.70  548.133  113.921   5.4347  114.316   5.4000 -0.3951263 7.661341 
1 1 1    1    5    8 o  174.270   4.6510 13419.49  682.042 13161.70  836.094 13932.25  1179.18  171.911   5.4773  176.629   7.5185 -4.718262 9.302084 
1 1 1    1    5    9 o  343.155   8.4953 52566.94  2588.53   0.0000   0.0000 52566.94  2588.53  ?   ?   343.155   8.4953      ?      ? 
1 1 1    1    5   10 o   97.604   2.7220  4118.97  221.414  4560.23  395.955  3918.22  267.073  101.293   4.4023   93.916   3.2026 7.376335 5.444011 
1 1 1    1    5   11 o  185.525   4.6931 15472.01  664.641 15629.06  766.788 14997.53  1332.80  187.534   4.6048  183.516   8.1791 4.018265 9.386279 
1 1 1    1    5   12 f  417.674   8.1273 77194.21  2965.68 74180.07  3831.11 81701.12  4684.71  407.773   10.581  427.575   12.339 -19.80255 16.25451 
1 1 1    1    5   13 o  126.575   2.3597  7124.87  264.818  6703.56  375.590  7541.35  373.437  122.848   3.4432  130.302   3.2276 -7.454521 4.719424 
1 1 1    1    5   14 o  182.843   3.0547 14889.35  490.233 15085.15  648.398 14628.05  749.026  184.262   3.9630  181.423   4.6496 2.838577 6.109354 
1 1 1    1    5   15 o  123.334   2.3050  6758.71  252.381  6652.92  358.530  6862.62  355.332  122.376   3.2995  124.291   3.2196 -1.915550 4.610052 
1 1 1    1    5   16 o  330.082   5.9466 48378.30  1646.90 48010.13  2018.23 49112.02  2849.12  328.414   6.9209  331.750   9.6720 -3.335449 11.89311 
1 1 1    1    5   17 o   57.503   2.4630  1633.21   98.237  1753.88  111.360  1209.81  208.594   62.843   1.9957   52.162   4.5036 10.68110 4.925973 
1 1 1    1    5   18 o   61.595   2.0422  1798.19   89.679  1884.19  101.718  1498.04  190.029   65.137   1.7587   58.054   3.6864 7.082916 4.084421 
1 1 1    1    5   19 o  230.073   4.2318 23648.09  814.088 23765.81  997.310 23413.02  1409.31  231.079   4.8605  229.066   6.9289 2.013565 8.463670 
1 1 1    1    5   20 o  109.358   1.9743  5349.53  188.964  5091.25  289.085  5542.22  249.694  107.029   3.0419  111.687   2.5178 -4.658554 3.948696 
1 1 1    1    5   21 o  131.905   2.3132  7767.97  267.488  7538.14  409.133  7939.54  353.505  130.176   3.5396  133.635   2.9791 -3.458923 4.626418 
1 1 1    1    5   22 o  148.252   2.4712  9768.42  321.946  9840.63  492.770  9714.65  425.254  148.708   3.7318  147.795   3.2404 0.9132233 4.942380 
1 1 1    1    5   23 o   34.248   1.2615  526.738   36.188  503.621   61.881  538.753   44.612   33.667   2.0700   34.828   1.4425 -1.161594 2.523064 
1 1 1    1    5   24 o  145.085   2.7524  9351.77  335.298  9442.18  578.475  9306.03  411.468  145.541   4.4762  144.629   3.2040 0.9114685 5.504770 
1 1 1    1    5   25 o  112.567   2.1664  5638.67  216.486  5560.79  308.024  5714.70  304.324  111.796   3.1029  113.339   3.0239 -1.542686 4.332717 
1 1 1    1    5   26 o   89.351   1.7178  3558.21  135.099  3621.61  180.454  3477.37  203.782   90.267   2.2514   88.435   2.5951 1.832085 3.435607 
1 1 1    1    5   27 o  127.841   2.2484  7268.82  252.121  7306.13  388.459  7241.66  331.406  128.100   3.4151  127.582   2.9254 0.5183868 4.496801 
1 1 1    1    5   28 o   71.415   1.5141  2273.71   94.315  2232.95  147.239  2302.08  122.821   70.861   2.3401   71.969   1.9219 -1.107574 3.028159 
1 1 1    1    5   29 o  168.002   2.8181 12560.81  416.682 12927.24  636.749 12286.38  551.052  170.079   4.2163  165.925   3.7402 4.153564 5.636178 
1 1 1    1    5   30 o   69.942   1.4860  2172.10   91.564  2140.78  121.687  2212.99  139.018   69.371   1.9755   70.513   2.2203 -1.141830 2.971964 
1 1 1    1    5   31 o  101.549   2.2631  4589.66  199.337  4535.82  255.177  4673.96  319.287  100.848   2.8496  102.251   3.5167 -1.403168 4.526295 
1 1 1    1    5   32 o   77.322   1.9035  2677.94  127.961  2715.39  165.611  2622.47  201.570   78.039   2.3900   76.604   2.9634 1.434441 3.807046 
1 1 1    1    5   33 o   66.908   1.7790  2007.90  103.533  2046.63  134.317  1951.20  162.515   67.746   2.2329   66.069   2.7702 1.676682 3.558043 
1 1 1    1    5   34 o   84.973   1.6776  3233.65  125.374  3303.31  167.260  3144.32  189.410   86.056   2.1889   83.891   2.5427 2.164894 3.355121 
1 1 1    1    5   35 o   54.637   1.3279  1329.87   63.811  1334.83   97.228  1326.12   84.575   54.712   2.0013   54.562   1.7457 0.1502724 2.655717 
1 1 1    1    5   36 o   25.253   1.2945  283.593   28.994  301.280   42.162  267.723   39.936   25.999   1.8263   24.508   1.8352 1.491083 2.589078 
1 1 1    1    5   37 o   52.498   1.7356  1231.41   80.802  1161.77  111.111  1309.59  117.719   50.927   2.4571   54.070   2.4519 -3.143814 3.471202 
1 1 1    1    5   38 f   71.109   1.6306  2264.64  102.897  2170.49  145.170  2359.70  145.870   69.612   2.3486   72.606   2.2626 -2.993774 3.261164 
1 1 1    1    5   39 o   17.866   1.2249  142.289   19.418  147.503   28.112  137.532   26.853   18.178   1.7416   17.554   1.7228 0.6240978 2.449794 
1 1 1    1    5   40 o   38.526   1.2920  662.236   43.607  673.371   67.662  654.325   57.030   38.780   1.9649   38.272   1.6782 0.5086899 2.584054 
1 1 1    1    5   41 o   24.054   1.4845  262.044   31.443  229.201   45.219  292.789   43.751   22.560   2.2573   25.547   1.9287 -2.986893 2.969061 
1 1 1    1    5   42 o   28.551   1.3223  365.386   33.179  362.679   43.833  369.018   50.773   28.448   1.7352   28.653   1.9956 -0.2045860 2.644550 
1 1 1    1    5   43 o   43.170   1.2935  837.717   49.306  827.691   73.471  845.933   66.507   42.908   1.9284   43.432   1.7245 -0.5244446 2.587025 
1 1 1    1    6    0 o  211.934   9.2134 20109.37  1726.36   0.0000   0.0000 20109.37  1726.36  211.934   9.2134  211.934   9.2134 -0.000000 0.000000 
1 1 1    1    6    2 o  444.439   18.905 89808.84  7460.63 89808.84  7460.63   0.0000   0.0000  444.439   18.905  ?   ?       ?      ? 
1 1 1    1    6    4 o  301.337   9.0875 40838.88  2430.99 39849.93  3438.32 41827.39  3437.56  297.641   13.010  305.033   12.692 -7.391327 18.17501 
1 1 1    1    6    5 o   40.293   2.0614  749.031   67.791  798.254   82.718  648.346  118.303   42.393   2.1975   38.192   3.4885 4.200554 4.122886 
1 1 1    1    6    6 o  188.974   5.8776 15997.88  985.157 16858.48  1393.19 15137.20  1393.26  194.103   8.0833  183.845   8.5348 10.25815 11.75515 
1 1 1    1    6    7 o  232.092   7.1193 24206.02  1463.07 22140.20  2069.22 26271.35  2068.98  222.068   10.494  242.115   9.6239 -20.04623 14.23866 
1 1 1    1    6    8 o  120.647   4.0392  6494.66  431.315  5917.67  611.784  7064.85  608.174  115.292   5.9761  126.002   5.4358 -10.71037 8.078457 
1 1 1    1    6    9 o  282.381   12.019 35710.25  3013.60   0.0000   0.0000 35710.25  3013.60  ?   ?   282.381   12.019      ?      ? 
1 1 1    1    6   10 o  255.970   5.4394 29173.16  1236.12 28603.21  1748.42 29742.74  1747.85  253.463   7.7687  258.477   7.6155 -5.013855 10.87876 
1 1 1    1    6   11 o  410.655   10.127 75147.59  3200.65 74749.86  3694.51 76344.08  6407.96  409.398   10.163  411.913   17.520 -2.514740 20.25419 
1 1 1    1    6   12 o  332.438   5.7120 49199.67  1686.11 49286.81  2385.49 49112.67  2383.56  332.732   8.0742  332.143   8.0819 0.5892029 11.42410 
1 1 1    1    6   13 f  481.989   9.3220 104851.50  3889.56 108430.60  5023.44 99493.73  6146.19  492.788   11.480  471.190   14.690 21.59766 18.64398 
1 1 1    1    6   14 o  231.410   4.0204 23825.03  825.689 22976.82  1168.84 24669.94  1166.56  227.289   5.7915  235.530   5.5780 -8.240631 8.040858 
1 1 1    1    6   15 o  178.540   3.1339 14170.02  496.745 13901.05  703.711 14437.15  701.303  176.849   4.4813  180.231   4.3822 -3.382263 6.267851 
1 1 1    1    6   16 o  186.036   4.8743 15066.39  769.877 14302.00  947.022 16556.02  1322.04  179.298   5.9484  192.775   7.7234 -13.47661 9.748578 
1 1 1    1    6   17 o  198.058   5.3107 18100.39  791.907 18677.33  913.367 16353.57  1589.30  204.891   5.0204  191.225   9.3600 13.66618 10.62141 
1 1 1    1    6   18 o  146.752   4.5479  9579.81  592.627  9579.81  592.627   0.0000   0.0000  146.752   4.5479  ?   ?       ?      ? 
1 1 1    1    6   19 o  115.553   2.2175  5935.58  227.488  6035.59  320.922  5834.57  322.517  116.533   3.1015  114.573   3.1702 1.959740 4.434991 
1 1 1    1    6   20 o  121.713   2.0221  6584.41  218.513  6512.76  309.818  6655.33  308.236  121.053   2.8824  122.372   2.8367 -1.319885 4.044112 
1 1 1    1    6   21 o  310.698   4.9784 43148.48  1360.50 42842.78  1801.68 43554.06  2075.26  309.582   6.5542  311.814   7.4954 -2.232208 9.956778 
1 1 1    1    6   22 o   51.269   1.3263  1168.65   60.327  1129.26   86.045  1206.74   84.604   50.417   1.9220   52.120   1.8281 -1.702637 2.652570 
1 1 1    1    6   23 o   98.725   2.1109  4297.67  181.767  4525.27  288.458  4147.78  234.088  100.861   3.2209   96.589   2.7294 4.272018 4.221813 
1 1 1    1    6   24 o   90.783   1.8088  3662.96  145.662  3891.27  208.152  3443.88  203.907   93.557   2.5056   88.010   2.6092 5.547409 3.617514 
1 1 1    1    6   25 o   38.150   1.1585  644.854   39.123  626.036   52.968  667.445   58.035   37.540   1.5890   38.760   1.6862 -1.220272 2.316981 
1 1 1    1    6   26 o   97.424   1.6746  4219.00  144.859  4223.24  205.640  4214.83  204.091   97.472   2.3760   97.376   2.3604 0.9635925E-01 3.349142 
1 1 1    1    6   27 o  171.416   2.8525 13091.42  429.345 13163.99  658.888 13037.86  566.011  171.775   4.3198  171.057   3.7265 0.7187500 5.705052 
1 1 1    1    6   28 o   94.090   1.7993  3945.25  148.101  3898.02  229.346  3979.03  193.965   93.590   2.7598   94.591   2.3093 -1.001236 3.598548 
1 1 1    1    6   29 o   33.785   1.2999  508.771   38.836  490.749   56.990  524.396   53.066   33.223   1.9319   34.348   1.7399 -1.124722 2.599895 
1 1 1    1    6   30 o   22.846   1.1682  232.689   23.537  237.893   31.697  226.293   35.142   23.134   1.5431   22.558   1.7544 0.5751362 2.336464 
1 1 1    1    6   31 o   64.892   1.7199  1864.04   97.616  1944.56  153.200  1809.01  126.656   66.047   2.6123   63.737   2.2379 2.309223 3.439822 
1 1 1    1    6   32 o   37.806   1.6570  638.742   55.418  617.711   81.170  657.104   75.847   37.213   2.4565   38.398   2.2246 -1.184387 3.314048 
1 1 1    1    6   33 o   29.670   1.2323  394.071   31.667  402.116   40.764  381.826   50.289   30.063   1.5271   29.276   1.9345 0.7871056 2.464601 
1 1 1    1    6   34 o  102.914   2.3021  4762.46  205.886  4798.22  265.835  4708.85  325.464  103.515   2.8922  102.313   3.5825 1.201515 4.604239 
1 1 1    1    6   35 o   35.968   1.0843  576.600   34.573  590.328   47.891  561.659   49.963   36.419   1.4809   35.518   1.5842 0.9016953 2.168623 
1 1 1    1    6   36 o  100.724   2.0378  4550.27  182.223  4526.33  259.598  4573.54  255.848  100.452   2.9104  100.995   2.8530 -0.5427094 4.075536 
1 1 1    1    6   37 o   61.039   1.3256  1662.73   71.840  1677.54  102.444  1648.41  100.770   61.305   1.8819   60.773   1.8674 0.5320358 2.651175 
1 1 1    1    6   38 o   64.164   1.6674  1882.56   89.169  1730.27  152.100  1962.30  110.068   62.038   2.7611   66.291   1.8699 -4.252823 3.334739 
1 1 1    1    6   39 o   66.466   1.4926  1988.08   86.999  1906.91  132.399  2049.77  115.412   65.218   2.2863   67.714   1.9195 -2.495956 2.985228 
1 1 1    1    6   40 o   41.321   1.3419  766.117   48.970  781.296   66.302  747.897   72.640   41.792   1.7867   40.850   2.0026 0.9423027 2.683783 
1 1 1    1    6   41 o   31.878   1.2790  449.909   35.692  486.256   56.190  425.323   46.212   32.926   1.9219   30.830   1.6881 2.096146 2.558042 
1 1 1    1    6   42 o   32.398   1.5578  475.130   40.624  467.971   75.118  478.089   48.296   32.121   2.6337   32.675   1.6646 -0.5535583 3.115672 
1 1 1    1    7    2 o  145.122   6.5183  9385.51  839.949  9385.51  839.949   0.0000   0.0000  145.122   6.5183  ?   ?       ?      ? 
1 1 1    1    7    3 o  151.102   6.8146 10184.82  914.317   0.0000   0.0000 10184.82  914.317  ?   ?   151.102   6.8146      ?      ? 
1 1 1    1    7    4 o  341.349   14.658 53058.27  4442.95   0.0000   0.0000 53058.27  4442.95  ?   ?   341.349   14.658      ?      ? 
1 1 1    1    7    5 o  152.571   4.8320 10407.50  652.363  9375.24  919.184 11455.16  926.015  144.898   7.1442  160.245   6.5080 -15.34691 9.664076 
1 1 1    1    7    6 o  436.463   18.710 87251.38  7251.21 87251.38  7251.21   0.0000   0.0000  436.463   18.710  ?   ?       ?      ? 
1 1 1    1    7    7 o   54.315   3.5518  1310.96  171.299   0.0000   0.0000  1310.96  171.299  ?   ?    54.315   3.5518      ?      ? 
1 1 1    1    7    8 o  227.717   9.8027 23151.14  1982.09   0.0000   0.0000 23151.14  1982.09  ?   ?   227.717   9.8027      ?      ? 
1 1 1    1    7    9 o  472.647   19.993 101049.10  8390.74   0.0000   0.0000 101049.10  8390.74  ?   ?   472.647   19.993      ?      ? 
1 1 1    1    7   10 o  262.830   6.8121 30664.40  1502.14 30399.63  1840.29 31192.99  2600.22  261.310   7.9313  264.350   11.078 -3.040558 13.62421 
1 1 1    1    7   11 o  153.087   4.1495 10735.63  477.167  9826.90  964.961 11029.75  548.985  148.608   7.3128  157.567   3.9238 -8.958832 8.298994 
1 1 1    1    7   12 o  151.342   3.0647 10153.81  404.153 10296.79  638.161 10058.05  522.230  152.219   4.7215  150.466   3.9088 1.752594 6.129495 
1 1 1    1    7   13 f   69.511   1.7854  2146.68  110.152  2083.76  156.253  2208.85  155.307   68.497   2.5690   70.524   2.4801 -2.026894 3.570828 
1 1 1    1    7   14 o  205.165   3.5881 18715.13  653.639 18900.81  925.232 18530.12  923.540  206.182   5.0538  204.148   5.0948 2.034256 7.176164 
1 1 1    1    7   15 o  342.139   7.2742 52280.40  2209.27 53731.30  3125.54 50831.66  3123.22  346.911   10.147  337.368   10.426 9.543091 14.54834 
1 1 1    1    7   16 o   85.479   2.1297  3261.41  160.618  2846.89  227.725  3671.74  226.575   80.046   3.2040   90.913   2.8067 -10.86776 4.259479 
1 1 1    1    7   17 o  198.869   5.1494 17353.92  862.189 16774.84  1054.25 18523.46  1498.23  194.071   6.1178  203.666   8.2847 -9.595078 10.29871 
1 1 1    1    7   18 f  166.077   5.1077 12305.83  752.880 11794.78  1053.46 12839.33  1076.37  162.545   7.2990  169.609   7.1471 -7.064011 10.21545 
1 1 1    1    7   19 o  151.409   4.6217 10203.07  621.347 10203.07  621.347   0.0000   0.0000  151.409   4.6217  ?   ?       ?      ? 
1 1 1    1    7   20 o  123.088   2.6267  6790.60  280.006  6504.33  443.355  6980.55  361.146  120.883   4.1305  125.292   3.2462 -4.408539 5.253432 
1 1 1    1    7   21 o  295.598   5.7174 39111.96  1471.70 39683.98  2327.40 38730.85  1899.73  297.098   8.8224  294.097   7.2747 3.000854 11.43486 
1 1 1    1    7   22 o  199.314   4.2992 17757.36  760.796 17527.74  1077.99 17985.23  1073.88  198.020   6.1308  200.610   6.0286 -2.590103 8.598353 
1 1 1    1    7   23 o  254.102   5.4167 28988.89  1222.07 29464.30  1733.48 28519.14  1723.10  256.188   7.6203  252.016   7.7001 4.171814 10.83336 
1 1 1    1    7   24 o   52.167   1.6002  1207.98   71.887  1216.22  117.094  1203.00   91.069   52.303   2.5213   52.032   1.9711 0.2709236 3.200352 
1 1 1    1    7   25 o   14.354   1.5554   96.003   18.501   64.170   26.285  127.257   26.045   11.784   2.5833   16.924   1.7331 -5.140002 3.110795 
1 1 1    1    7   26 o   97.416   1.9487  4223.90  168.406  4405.17  237.210  4039.69  239.125   99.530   2.6841   95.303   2.8258 4.226616 3.897330 
1 1 1    1    7   27 o  168.753   3.3990 12679.85  500.574 12485.06  648.207 12967.65  787.901  167.249   4.3648  170.258   5.2117 -3.009552 6.798043 
1 1 1    1    7   28 o  160.516   3.2603 11453.08  456.899 11156.54  590.868 11894.09  720.570  158.043   4.2105  162.988   4.9789 -4.945084 6.520545 
1 1 1    1    7   29 o   23.029   1.4678  234.604   29.718  227.133   39.091  244.835   45.745   22.600   1.9480   23.458   2.1961 -0.8588314 2.935622 
1 1 1    1    7   30 o  120.610   2.5883  6520.62  271.345  6422.82  428.312  6586.19  350.698  119.762   4.0277  121.457   3.2518 -1.694473 5.176537 
1 1 1    1    7   31 o  123.100   2.6153  6754.14  279.113  6950.70  448.639  6630.02  356.506  124.439   4.0603  121.760   3.2974 2.678200 5.230576 
1 1 1    1    7   32 o   64.951   1.5280  1879.74   88.108  1935.29  125.521  1825.79  123.706   65.899   2.1451   64.004   2.1767 1.894951 3.056092 
1 1 1    1    7   33 o  151.081   2.7824 10282.11  373.159 10007.11  527.501 10557.58  527.952  149.030   3.9863  153.131   3.8828 -4.101486 5.564749 
1 1 1    1    7   34 o   61.200   2.0940  1704.91   91.671  1723.74  103.087  1633.74  200.418   62.193   1.8667   60.207   3.7489 1.986485 4.187961 
1 1 1    1    7   35 o   29.206   1.7766  393.241   37.347  402.076   42.213  361.414   80.124   30.049   1.5821   28.362   3.1815 1.687019 3.553183 
1 1 1    1    7   36 o   51.866   1.3587  1208.96   61.677  1258.41   81.650  1143.24   94.123   53.134   1.7306   50.598   2.0950 2.536339 2.717352 
1 1 1    1    7   37 o   39.827   1.4387  702.967   47.892  692.017   58.361  725.547   83.804   39.397   1.6683   40.258   2.3444 -0.8605614 2.877403 
1 1 1    1    7   38 o   48.847   1.7946  1073.42   77.462  948.455  109.107  1200.43  109.994   45.944   2.6744   51.750   2.3937 -5.805283 3.589234 
1 1 1    1    7   39 o   62.990   1.9276  1784.24  107.270  1551.38  148.406  2039.01  155.230   58.651   2.8496   67.329   2.5965 -8.677715 3.855171 
1 1 1    1    7   40 o   42.506   1.5623  823.532   57.444  757.015   90.019  869.226   74.610   40.971   2.4744   44.042   1.9079 -3.070507 3.124518 
1 1 1    1    7   41 o   27.292   2.0422  346.320   43.383  321.735   83.171  355.509   50.848   26.451   3.5411   28.132   2.0356 -1.680538 4.084475 
1 1 1    1    7   42 o   58.521   1.9334  1557.52  100.390  1618.00  141.512  1496.23  142.440   59.697   2.6696   57.345   2.7974 2.352432 3.866826 
1 1 1    1    8    1 o  162.395   7.2240 11780.65  1041.69   0.0000   0.0000 11780.65  1041.69  ?   ?   162.395   7.2240      ?      ? 
1 1 1    1    8    2 o  223.114   9.6646 22331.44  1914.68   0.0000   0.0000 22331.44  1914.68  ?   ?   223.114   9.6646      ?      ? 
1 1 1    1    8    3 o   59.418   3.6887  1569.58  194.614   0.0000   0.0000  1569.58  194.614  ?   ?    59.418   3.6887      ?      ? 
1 1 1    1    8    5 o  187.727   8.2214 15726.40  1370.43   0.0000   0.0000 15726.40  1370.43  ?   ?   187.727   8.2214      ?      ? 
1 1 1    1    8    6 o   51.284   2.4357  1170.16  110.415  1031.74  154.699  1313.89  157.642   48.187   3.6156   54.382   3.2646 -6.195133 4.871367 
1 1 1    1    8    7 o  274.936   8.2466 33680.71  2013.21 33680.71  2013.21   0.0000   0.0000  274.936   8.2466  ?   ?       ?      ? 
1 1 1    1    8    8 o  268.882   6.9802 32158.71  1572.68 31993.56  1925.93 32489.19  2724.53  268.044   8.0919  269.720   11.376 -1.675964 13.96046 
1 1 1    1    8    9 o   94.478   3.3667  3967.61  282.344  4084.94  399.446  3850.46  399.144   95.875   4.6921   93.080   4.8293 2.794991 6.733376 
1 1 1    1    8   10 o  167.473   4.6001 12584.99  642.219 12803.43  786.935 12149.38  1111.28  169.721   5.2218  165.225   7.5747 4.496429 9.200124 
1 1 1    1    8   11 o  301.398   7.6719 40015.10  1947.47 38945.56  2385.62 42151.67  3371.80  295.661   9.0870  307.135   12.364 -11.47418 15.34386 
1 1 1    1    8   12 o   45.706   2.7199  883.370  105.482  1079.66  184.549  788.129  128.550   49.292   4.2165   42.121   3.4371 7.171349 5.439895 
1 1 1    1    8   13 o  300.790   5.7590 40215.12  1508.93 40840.28  2385.32 39798.05  1948.30  302.630   8.8767  298.951   7.3396 3.678772 11.51801 
1 1 1    1    8   14 o  279.160   6.7189 34491.79  1452.97 34203.31  1681.10 35343.57  2888.70  277.204   6.8298  281.115   11.573 -3.910675 13.43775 
1 1 1    1    8   15 o   82.116   2.0998  2996.25  153.062  2931.17  217.181  3060.48  215.750   81.229   3.0111   83.003   2.9273 -1.773773 4.199507 
1 1 1    1    8   16 o  242.562   5.2020 26244.85  1119.81 25177.14  1579.51 27323.83  1587.83  237.581   7.4873  247.542   7.2239 -9.961182 10.40403 
1 1 1    1    8   17 o  245.467   6.5350 26865.66  1342.83 26655.81  1642.09 27289.27  2333.08  244.356   7.5682  246.578   10.656 -2.222000 13.07002 
1 1 1    1    8   18 f   29.267   1.2766  378.321   33.011  360.596   44.150  400.797   49.715   28.494   1.7450   30.040   1.8638 -1.545656 2.553164 
1 1 1    1    8   19 o  156.527   4.0781 10677.63  538.138 10175.00  657.087 11701.44  937.804  151.153   4.8958  161.901   6.5234 -10.74788 8.156216 
1 1 1    1    8   20 o   73.762   1.9789  2425.48  129.225  2243.32  184.622  2600.45  180.937   71.035   2.9270   76.489   2.6641 -5.454453 3.957870 
1 1 1    1    8   21 o  268.505   5.2599 32476.68  1226.06 33143.68  1585.53 31484.64  1933.66  272.231   6.5592  264.779   8.2245 7.451447 10.51981 
1 1 1    1    8   22 o  191.137   3.7682 16343.98  626.682 16500.97  811.401 16111.88  986.584  192.381   4.7499  189.893   5.8511 2.488174 7.536426 
1 1 1    1    8   23 o  143.352   3.7407  9159.71  410.033  9210.80  827.248  9143.08  472.107  143.405   6.4966  143.299   3.7103 0.1053314 7.481472 
1 1 1    1    8   24 o   92.888   2.1406  3844.76  171.814  3811.50  276.281  3865.74  219.399   92.538   3.3624   93.239   2.6500 -0.7008667 4.281161 
1 1 1    1    8   25 o  144.096   2.9694  9243.84  371.530  9302.04  591.601  9205.93  477.418  144.413   4.6136  143.779   3.7395 0.6339722 5.938802 
1 1 1    1    8   26 o  217.060   3.8322 21071.38  738.544 20799.39  1046.10 21341.67  1042.82  215.651   5.4631  218.469   5.3757 -2.818527 7.664425 
1 1 1    1    8   27 o  109.200   2.4068  5348.55  228.315  5497.69  296.154  5130.04  358.468  111.131   3.0012  107.269   3.7635 3.861969 4.813664 
1 1 1    1    8   28 o  140.550   3.8750  8797.16  459.714  8643.51  565.855  9095.48  788.442  138.991   4.5849  142.110   6.2483 -3.118851 7.750006 
1 1 1    1    8   29 o  110.963   2.4135  5467.87  232.866  5648.41  371.503  5351.02  298.867  112.402   3.7222  109.524   3.0732 2.877998 4.826931 
1 1 1    1    8   30 o  148.617   3.0850  9925.63  397.780  9831.20  632.090  9987.55  511.841  147.863   4.8143  149.372   3.8591 -1.509644 6.170093 
1 1 1    1    8   31 o   29.518   1.5774  388.344   41.327  401.924   58.530  374.842   58.362   30.035   2.1947   29.002   2.2663 1.032955 3.154775 
1 1 1    1    8   32 o   69.843   1.8081  2168.07  109.594  2224.95  175.580  2131.78  140.274   70.550   2.8028   69.136   2.2850 1.414032 3.616196 
1 1 1    1    8   33 o   70.049   1.8320  2209.38  111.766  2286.47  146.049  2100.43  173.625   71.583   2.2978   68.515   2.8539 3.067543 3.663938 
1 1 1    1    8   34 o   96.305   2.8116  4197.93  210.173  4208.30  244.275  4168.35  412.409   96.935   2.8380   95.676   4.8545 1.258781 5.623163 
1 1 1    1    8   35 o   50.087   1.5435  1121.17   68.190  1129.66   91.526  1110.56  102.231   50.317   2.0485   49.856   2.3093 0.4607353 3.086949 
1 1 1    1    8   36 o  104.226   2.3656  4956.05  213.866  5192.89  278.515  4615.75  333.856  107.492   2.9180  100.959   3.7242 6.533562 4.731189 
1 1 1    1    8   37 o   32.431   1.6987  470.037   48.795  519.287   70.709  425.260   67.421   34.056   2.3383   30.805   2.4649 3.251476 3.397491 
1 1 1    1    8   38 o   28.890   1.7041  374.370   43.696  385.415   61.663  363.229   61.929   29.323   2.3683   28.457   2.4509 0.8660965 3.408139 
1 1 1    1    8   39 o   31.994   1.5459  454.975   42.617  474.792   69.862  443.231   53.783   32.510   2.4201   31.479   1.9242 1.031176 3.091844 
1 1 1    1    8   40 o   56.516   1.7516  1457.65   85.108  1376.75  136.629  1508.94  108.794   55.093   2.7930   57.940   2.1147 -2.847214 3.503197 
1 1 1    1    8   41 o   12.997   2.6370   83.684   33.417   44.230   55.434  106.207   41.883   11.035   4.1563   14.958   3.2466 -3.922523 5.274053 
1 1 1    1    8   42 o   39.350   2.1785  717.797   72.320  678.808  121.024  739.451   90.194   38.308   3.5579   40.391   2.5148 -2.082542 4.356943 
1 1 1    1    9    0 o  152.668   6.8725 10429.20  927.347   0.0000   0.0000 10429.20  927.347  152.668   6.8725  152.668   6.8725 -0.000000 0.000000 
1 1 1    1    9    1 o  107.657   5.1630  5155.95  493.543   0.0000   0.0000  5155.95  493.543  ?   ?   107.657   5.1630      ?      ? 
1 1 1    1    9    3 o  227.349   9.8024 23094.59  1978.84   0.0000   0.0000 23094.59  1978.84  ?   ?   227.349   9.8024      ?      ? 
1 1 1    1    9    4 o  183.932   8.0754 15079.37  1318.89   0.0000   0.0000 15079.37  1318.89  ?   ?   183.932   8.0754      ?      ? 
1 1 1    1    9    5 o  136.919   4.4586  8360.92  540.452  9039.47  760.718  7669.38  767.962  142.555   6.0098  131.283   6.5879 11.27209 8.917258 
1 1 1    1    9    6 o  336.968   8.6089 50411.92  2434.66 49705.49  2980.36 51828.98  4221.13  333.812   10.055  340.124   13.977 -6.312164 17.21778 
1 1 1    1    9    7 o   86.861   3.1564  3351.18  243.447  3351.18  243.447   0.0000   0.0000   86.861   3.1564  ?   ?       ?      ? 
1 1 1    1    9    8 o  128.350   4.2217  7334.47  480.353  7784.34  677.495  6879.72  681.164  132.319   5.7663  124.380   6.1676 7.938583 8.443307 
1 1 1    1    9    9 o  131.542   4.2926  7695.43  501.287  7844.90  707.273  7544.56  710.593  132.828   5.9967  130.256   6.1438 2.572281 8.585282 
1 1 1    1    9   10 o  142.779   4.5908  9058.91  582.014  9058.91  582.014   0.0000   0.0000  142.779   4.5908  ?   ?       ?      ? 
1 1 1    1    9   11 o  287.342   8.7034 37022.51  2212.42 33391.04  3129.33 40651.70  3128.34  273.113   12.904  301.571   11.683 -28.45786 17.40676 
1 1 1    1    9   12 o  137.742   6.3146  8442.18  772.326  8442.18  772.326   0.0000   0.0000  137.742   6.3146  ?   ?       ?      ? 
1 1 1    1    9   13 o  278.717   11.877 34758.67  2939.40 34758.67  2939.40   0.0000   0.0000  278.717   11.877  ?   ?       ?      ? 
1 1 1    1    9   14 o   62.514   1.9983  1607.74  105.194  1362.52  126.606  2154.44  189.042   55.387   2.5743   69.641   3.0571 -14.25423 3.996619 
1 1 1    1    9   15 o  113.092   3.8716  5736.05  385.793  6249.04  530.839  5161.79  561.651  118.513   5.0444  107.670   5.8747 10.84290 7.743263 
1 1 1    1    9   16 o  128.764   3.2310  7079.79  323.546  6784.90  372.259  7990.55  654.207  123.557   3.3931  133.972   5.4994 -10.41521 6.461923 
1 1 1    1    9   17 o  121.418   3.8470  6550.48  414.123  6080.02  571.268  7071.53  601.195  116.830   5.5068  126.007   5.3733 -9.176590 7.693954 
1 1 1    1    9   18 o  149.682   4.6200  9987.40  613.542  9436.97  854.103 10574.28  881.923  145.416   6.6148  153.948   6.4516 -8.532715 9.240057 
1 1 1    1    9   19 f  132.500   3.6464  7755.58  409.226  7594.57  505.148  8063.00  698.008  130.596   4.3561  134.404   5.8487 -3.807922 7.292717 
1 1 1    1    9   20 o  104.920   2.5241  4897.35  235.146  4925.34  334.090  4869.88  331.024  105.217   3.5760  104.624   3.5632 0.5932465 5.048180 
1 1 1    1    9   21 o  198.276   3.5173 17536.70  619.103 17154.14  877.466 17915.92  873.635  196.111   5.0390  200.441   4.9086 -4.330826 7.034619 
1 1 1    1    9   22 o  141.810   2.6534  8955.34  333.775  9473.16  474.124  8446.58  469.960  145.885   3.6601  137.735   3.8426 8.149277 5.306842 
1 1 1    1    9   23 o   40.672   1.6260  738.856   58.096  708.937   87.871  762.089   77.434   39.933   2.4782   41.411   2.1059 -1.477688 3.252074 
1 1 1    1    9   24 o   13.179   1.8177  118.799   17.201   12.061   40.341  142.516   19.016   8.4445   3.4332   17.914   1.1955 -9.469025 3.635363 
1 1 1    1    9   25 o  132.596   3.6963  7847.43  414.421  7834.79  512.951  7871.18  703.244  132.564   4.3578  132.628   5.9715 -0.6425476E-01 7.392509 
1 1 1    1    9   26 o   97.323   2.4222  4226.80  208.903  4028.33  300.108  4413.37  290.970   95.090   3.5543   99.555   3.2915 -4.465210 4.844319 
1 1 1    1    9   27 o   86.128   2.5254  3288.69  168.190  3344.72  334.722  3269.77  194.531   86.529   4.3565   85.727   2.5556 0.8016052 5.050753 
1 1 1    1    9   28 o  145.915   2.9891  9467.71  379.789  9788.63  603.403  9257.17  488.744  147.856   4.5960  143.973   3.8231 3.882050 5.978261 
1 1 1    1    9   29 o  103.926   2.5896  4828.87  238.575  4829.31  347.532  4828.48  328.099  103.909   3.7667  103.942   3.5549 -0.3304291E-01 5.179292 
1 1 1    1    9   30 o  104.210   2.2906  4815.91  208.059  5038.40  330.404  4669.71  267.831  106.133   3.5060  102.287   2.9489 3.845772 4.581240 
1 1 1    1    9   31 o   73.138   2.0224  2389.40  131.231  2525.15  187.361  2258.66  183.867   75.185   2.8065   71.091   2.9128 4.094612 4.044799 
1 1 1    1    9   32 o   55.269   1.6267  1361.57   78.733  1355.85  103.059  1369.60  122.018   55.151   2.1045   55.386   2.4811 -0.2355003 3.253393 
1 1 1    1    9   33 o   69.195   1.8421  2186.15  109.845  2370.52  143.092  1921.62  171.401   72.889   2.2109   65.500   2.9471 7.389381 3.684177 
1 1 1    1    9   34 o   77.832   1.7265  2706.62  119.290  2742.38  170.938  2672.67  166.551   78.329   2.4577   77.334   2.4254 0.9952240 3.452985 
1 1 1    1    9   35 o   37.399   1.6274  624.394   54.015  641.066   77.939  608.986   74.929   37.877   2.3173   36.921   2.2856 0.9566765 3.254818 
1 1 1    1    9   36 o   28.006   1.8111  341.038   40.666  327.725   47.689  376.520   77.853   27.090   1.9826   28.923   3.0314 -1.833647 3.622161 
1 1 1    1    9   37 o   27.714   1.6889  343.287   41.506  366.901   60.404  322.164   57.130   28.616   2.3772   26.812   2.3996 1.803596 3.377763 
1 1 1    1    9   38 o   19.348   1.6576  167.250   27.538  170.290   45.281  165.465   34.690   19.464   2.6200   19.233   2.0313 0.2303391 3.315212 
1 1 1    1    9   39 o   19.445   2.6384  177.027   41.471  173.830   73.725  178.506   50.159   19.016   4.4459   19.874   2.8423 -0.8584404 5.276833 
1 1 1    1    9   40 o   18.880   2.0713  160.426   33.224  120.993   43.774  214.013   51.029   16.017   3.1899   21.743   2.6431 -5.725519 4.142615 
1 1 1    1    9   41 o   15.633   2.1657  113.860   28.275  109.590   35.805  120.934   46.088   15.319   2.7325   15.947   3.3607 -0.6287222 4.331349 
1 1 1    1    9   42 o   36.603   1.7525  608.243   56.783  622.757   77.909  591.796   82.933   37.103   2.3648   36.103   2.5870 1.000065 3.505027 
1 1 1    1   10    0 o   38.996   2.7502  685.297   94.143   0.0000   0.0000  685.297   94.143   38.996   2.7502   38.996   2.7502 -0.000000 0.000000 
1 1 1    1   10    1 o   49.875   3.3881  1105.03  150.046   0.0000   0.0000  1105.03  150.046  ?   ?    49.875   3.3881      ?      ? 
1 1 1    1   10    2 o  178.990   7.8552 14266.82  1248.45   0.0000   0.0000 14266.82  1248.45  ?   ?   178.990   7.8552      ?      ? 
1 1 1    1   10    3 f  194.207   8.4679 16800.89  1460.24   0.0000   0.0000 16800.89  1460.24  ?   ?   194.207   8.4679      ?      ? 
1 1 1    1   10    4 o  333.293   14.104 49759.41  4174.02   0.0000   0.0000 49759.41  4174.02  ?   ?   333.293   14.104      ?      ? 
1 1 1    1   10    5 o  268.884   11.457 32284.96  2735.34   0.0000   0.0000 32284.96  2735.34  ?   ?   268.884   11.457      ?      ? 
1 1 1    1   10    6 o  273.394   8.1731 33280.18  1984.09 33280.18  1984.09   0.0000   0.0000  273.394   8.1731  ?   ?       ?      ? 
1 1 1    1   10    7 o  294.539   8.8831 38819.16  2319.04 41454.24  3277.53 36177.37  3281.71  304.628   12.117  284.449   12.993 20.17911 17.76620 
1 1 1    1   10    8 o  122.535   5.6919  6675.20  619.299  6675.20  619.299   0.0000   0.0000  122.535   5.6919  ?   ?       ?      ? 
1 1 1    1   10    9 o  265.155   7.9777 31392.07  1878.00 30714.35  2652.47 32073.29  2659.33  262.271   11.390  268.039   11.174 -5.767975 15.95537 
1 1 1    1   10   10 o  172.747   7.6498 13289.23  1173.41 13289.23  1173.41   0.0000   0.0000  172.747   7.6498  ?   ?       ?      ? 
1 1 1    1   10   11 o  324.504   13.755 47248.66  3963.25 47248.66  3963.25   0.0000   0.0000  324.504   13.755  ?   ?       ?      ? 
1 1 1    1   10   13 o  277.389   7.2591 34459.70  1683.23 34614.13  2061.62 34150.93  2915.17  278.628   8.3330  276.151   11.889 2.477234 14.51820 
1 1 1    1   10   14 o  125.495   4.1482  7002.13  462.242  7002.13  462.242   0.0000   0.0000  125.495   4.1482  ?   ?       ?      ? 
1 1 1    1   10   15 o  345.599   9.0548 54104.92  2607.04 54704.88  3189.72 52897.65  4524.75  349.384   10.282  341.815   14.908 7.569885 18.10966 
1 1 1    1   10   16 o  219.079   5.7294 21474.27  1047.05 21506.47  1278.89 21408.82  1823.52  219.591   6.5589  218.568   9.3959 1.023102 11.45875 
1 1 1    1   10   17 o  103.950   3.2339  4938.17  274.381  5157.00  332.713  4472.98  485.109  107.700   3.4791  100.201   5.4523 7.499054 6.467784 
1 1 1    1   10   18 o  161.514   3.5039 11625.71  502.374 11946.69  710.622 11305.01  710.307  163.751   4.8873  159.277   5.0224 4.474014 7.007855 
1 1 1    1   10   19 o   98.259   2.7689  4263.36  231.299  4182.87  286.894  4412.85  390.961   96.977   3.3317   99.540   4.4233 -2.562538 5.537705 
1 1 1    1   10   20 o  148.058   3.9984  9800.24  498.300  9829.09  614.388  9744.77  851.833  148.509   4.6591  147.606   6.4993 0.9030457 7.996738 
1 1 1    1   10   21 o   34.446   1.2548  527.260   38.352  521.760   55.104  532.427   53.410   34.271   1.8108   34.620   1.7374 -0.3494034 2.509541 
1 1 1    1   10   22 o   90.939   2.0795  3660.02  165.636  3570.86  215.895  3787.58  258.241   89.612   2.7133   92.266   3.1521 -2.653954 4.159012 
1 1 1    1   10   23 o   14.853   1.6145  113.224   18.272   65.361   30.129  141.065   22.979   11.886   2.8841   17.821   1.4522 -5.935108 3.229095 
1 1 1    1   10   24 o   95.987   2.9736  4093.49  235.814  4140.85  419.980  4071.69  284.978   96.324   4.9103   95.649   3.3554 0.6751785 5.947264 
1 1 1    1   10   25 o   66.641   2.4955  2020.04  134.138  1875.26  243.760  2082.92  160.650   64.847   4.2334   68.436   2.6437 -3.588699 4.991072 
1 1 1    1   10   26 o  118.232   3.1655  6093.95  287.363  6541.90  585.409  5951.74  329.836  120.857   5.4551  115.607   3.2131 5.250771 6.331048 
1 1 1    1   10   27 o   81.662   2.1294  2970.59  154.389  2967.60  219.801  2973.49  216.906   81.620   3.0328   81.705   2.9898 -0.8478546E-01 4.258738 
1 1 1    1   10   28 o   82.078   1.9759  3003.32  141.197  2998.25  222.613  3006.73  182.634   81.989   3.0578   82.167   2.5032 -0.1780777 3.951732 
1 1 1    1   10   29 o   61.519   2.2430  1730.28  102.743  1614.03  211.269  1766.29  117.583   60.039   3.9630   62.999   2.1020 -2.960091 4.485904 
1 1 1    1   10   30 o   74.186   2.3763  2453.21  156.533  2453.21  156.533   0.0000   0.0000   74.186   2.3763  ?   ?       ?      ? 
1 1 1    1   10   31 o  124.028   2.9313  6952.67  320.723  7893.04  455.276  6026.26  451.884  132.497   3.8698  115.559   4.4039 16.93743 5.862536 
1 1 1    1   10   32 o   98.976   2.0041  4383.15  175.865  4698.58  250.531  4076.73  246.929  102.509   2.7524   95.444   2.9137 7.064903 4.008156 
1 1 1    1   10   33 o   32.106   1.3353  459.014   38.024  429.581   52.986  490.267   54.599   31.044   1.9222   33.169   1.8538 -2.124968 2.670505 
1 1 1    1   10   34 o   22.585   1.3367  226.348   26.734  250.597   39.245  205.356   36.516   23.709   1.8642   21.460   1.9163 2.249081 2.673473 
1 1 1    1   10   35 o   25.481   1.7773  284.034   33.557  278.743   37.954  302.983   71.827   25.008   1.7092   25.954   3.1167 -0.9468307 3.554592 
1 1 1    1   10   36 o   28.654   1.8199  360.704   41.588  351.497   48.747  385.325   79.716   28.056   1.9568   29.251   3.0691 -1.195642 3.639841 
1 1 1    1   10   37 o   43.832   2.1683  901.005   78.985  981.566   98.734  757.815  131.633   46.798   2.3760   40.865   3.6277 5.933319 4.336521 
1 1 1    1   10   38 o   57.351   2.4930  1588.84  115.567  1240.80  197.428  1770.26  142.540   51.953   4.2797   62.749   2.5583 -10.79613 4.986011 
1 1 1    1   10   39 o   20.582   2.3160  168.653   38.552  121.340   45.573  287.694   72.288   16.036   3.3103   25.128   3.2399 -9.091637 4.631934 
1 1 1    1   10   40 o   24.468   1.6759  267.411   35.377  259.427   44.707  280.783   57.860   24.025   2.0957   24.910   2.6159 -0.8847809 3.351819 
1 1 1    1   10   41 o   23.835   1.7118  253.061   35.610  237.451   45.736  277.093   56.749   22.946   2.2448   24.725   2.5849 -1.778831 3.423531 
1 1 1    1   11    3 o  255.581   10.913 29148.86  2476.67   0.0000   0.0000 29148.86  2476.67  ?   ?   255.581   10.913      ?      ? 
1 1 1    1   11    4 o  379.849   16.034 64754.11  5407.94   0.0000   0.0000 64754.11  5407.94  ?   ?   379.849   16.034      ?      ? 
1 1 1    1   11    6 o  307.487   13.032 42276.73  3558.02   0.0000   0.0000 42276.73  3558.02  ?   ?   307.487   13.032      ?      ? 
1 1 1    1   11    7 o  161.686   5.0802 11636.69  728.804 11083.55  1028.34 12194.91  1033.04  157.816   7.3384  165.556   7.0273 -7.739319 10.16047 
1 1 1    1   11    8 o   52.272   3.5175  1213.86  163.264  1213.86  163.264   0.0000   0.0000   52.272   3.5175  ?   ?       ?      ? 
1 1 1    1   11    9 o  189.626   8.2534 16024.37  1389.69 16024.37  1389.69   0.0000   0.0000  189.626   8.2534  ?   ?       ?      ? 
1 1 1    1   11   10 o  127.899   5.8987  7276.77  669.896  7276.77  669.896   0.0000   0.0000  127.899   5.8987  ?   ?       ?      ? 
1 1 1    1   11   11 o  107.891   3.0031  4914.23  275.425  4347.77  336.197  6070.31  480.292   98.920   3.8276  116.862   4.6286 -17.94268 6.006169 
1 1 1    1   11   12 o  212.170   6.5236 20118.26  1227.20 18865.28  1735.41 21371.58  1735.64  205.518   9.5097  218.822   8.9327 -13.30324 13.04715 
1 1 1    1   11   13 o  139.744   4.6037  8754.46  566.369 10025.50  798.758  7469.28  803.192  150.046   5.9952  129.443   6.9881 20.60326 9.207387 
1 1 1    1   11   14 o  253.951   7.7179 28937.99  1740.29 29233.86  2462.32 28642.68  2459.96  255.261   10.864  252.641   10.966 2.619110 15.43588 
1 1 1    1   11   15 o  270.859   11.648 33041.00  2801.33 33041.00  2801.33   0.0000   0.0000  270.859   11.648  ?   ?       ?      ? 
1 1 1    1   11   16 f  151.586   3.4331 10229.59  462.079 10330.29  654.151 10129.31  652.809  152.332   4.8362  150.840   4.8740 1.492325 6.866169 
1 1 1    1   11   17 o  166.007   3.3296 12197.56  482.695 11871.50  624.408 12681.78  760.926  163.309   4.3060  168.705   5.0796 -5.395462 6.659127 
1 1 1    1   11   18 o  145.486   3.2025  9429.53  413.592  9691.47  585.290  9168.28  584.526  147.510   4.4685  143.461   4.5886 4.049362 6.404937 
1 1 1    1   11   19 o  130.575   2.9180  7594.32  338.161  7863.02  478.006  7325.11  478.457  132.895   4.0508  128.255   4.2013 4.639832 5.836080 
1 1 1    1   11   20 o  185.379   3.7290 15252.70  603.826 14886.19  781.985 15793.95  950.287  182.715   4.8199  188.043   5.6913 -5.328339 7.458059 
1 1 1    1   11   21 o  117.486   3.3550  6254.31  330.059  6466.64  408.148  5853.06  561.079  120.508   3.8143  114.463   5.5204 6.045235 6.710011 
1 1 1    1   11   22 o  137.317   3.8714  8394.21  441.099  8519.73  779.642  8335.11  534.949  137.909   6.3667  136.724   4.4064 1.184875 7.742837 
1 1 1    1   11   23 o  121.231   3.4718  6458.32  350.319  6853.96  622.094  6274.60  423.925  123.799   5.6592  118.664   4.0233 5.135559 6.943594 
1 1 1    1   11   24 o  116.882   3.8109  6085.45  395.519   0.0000   0.0000  6085.45  395.519  ?   ?   116.882   3.8109      ?      ? 
1 1 1    1   11   25 o   70.773   2.3783  2251.12  125.251  2193.52  260.878  2268.37  142.784   70.118   4.1901   71.429   2.2512 -1.310501 4.756553 
1 1 1    1   11   26 o   76.294   1.6732  2589.22  113.099  2822.23  161.696  2366.02  158.251   79.660   2.2860   72.929   2.4438 6.731224 3.346318 
1 1 1    1   11   27 o   26.177   1.4652  309.424   33.001  284.610   52.531  325.601   42.416   25.291   2.3392   27.064   1.7651 -1.773052 2.930418 
1 1 1    1   11   28 o  146.871   4.7214  9796.95  615.585 10092.13  880.258  9514.42  861.192  149.048   6.6512  144.693   6.7030 4.354538 9.442877 
1 1 1    1   11   29 o   84.013   2.5675  3166.69  165.411  3174.85  190.957  3142.13  331.052   84.399   2.5481   83.627   4.4582 0.7713547 5.135030 
1 1 1    1   11   30 o   54.704   1.6017  1331.92   76.749  1322.07  100.432  1345.75  118.991   54.479   2.0762   54.930   2.4396 -0.4509544 3.203464 
1 1 1    1   11   31 o   54.045   1.4395  1300.61   68.975  1402.79   99.000  1204.23   96.152   56.111   1.9870   51.979   2.0833 4.131710 2.878944 
1 1 1    1   11   32 o   76.006   1.6972  2580.86  114.479  2522.71  163.400  2636.92  160.436   75.156   2.4485   76.856   2.3509 -1.700287 3.394430 
1 1 1    1   11   33 o   38.423   1.2545  659.438   42.681  612.908   60.996  704.076   59.743   37.085   1.8523   39.760   1.6922 -2.674957 2.508902 
1 1 1    1   11   34 o  141.070   3.6772  8880.60  403.958  8630.25  467.202  9622.12  804.053  138.247   3.8060  143.893   6.2930 -5.647003 7.354413 
1 1 1    1   11   35 o   69.111   2.5497  2222.35  146.031  2349.85  180.257  1978.88  249.091   72.333   2.8065   65.889   4.2576 6.444633 5.099375 
1 1 1    1   11   36 o   67.445   2.8599  2065.51  170.488  2353.46  247.777  1806.61  234.947   71.965   3.8775   62.925   4.2050 9.040176 5.719897 
1 1 1    1   11   37 o   86.504   2.8671  3376.67  206.899  3300.58  251.522  3535.91  363.849   85.411   3.3165   87.596   4.6779 -2.185013 5.734261 
1 1 1    1   11   38 o   72.318   2.6476  2392.62  157.994  2376.77  279.851  2400.04  191.418   71.763   4.3918   72.874   2.9582 -1.111221 5.295159 
1 1 1    1   11   39 o   67.034   2.3635  2033.90  121.077  2011.35  139.259  2103.73  245.071   66.795   2.3480   67.272   4.1027 -0.4766922 4.727084 
1 1 1    1   11   40 o   15.031   2.2061  108.422   28.182  119.066   36.022   91.628   45.245   16.223   2.5007   13.840   3.6350 2.383256 4.412110 
1 1 1    1   11   41 o   7.4814   2.0988   10.665   22.336   29.200   28.672 -17.9478   35.623   8.5217   3.0228   6.4410   2.9125 2.080743 4.197653 
1 1 1    1   12    0 o  483.463   20.416 105226.60  8728.82   0.0000   0.0000 105226.60  8728.82  483.463   20.416  483.463   20.416 -0.000000 0.000000 
1 1 1    1   12    1 o   12.429   2.3176   70.824   24.636   0.0000   0.0000   70.824   24.636  ?   ?    12.429   2.3176      ?      ? 
1 1 1    1   12    2 o  108.108   5.1982  5194.75  498.997   0.0000   0.0000  5194.75  498.997  ?   ?   108.108   5.1982      ?      ? 
1 1 1    1   12    4 o  263.698   11.249 31043.07  2634.04   0.0000   0.0000 31043.07  2634.04  ?   ?   263.698   11.249      ?      ? 
1 1 1    1   12    5 o  491.778   14.831 109695.00  6468.83 115475.10  9143.27 103902.20  9153.35  505.035   20.389  478.521   21.542 26.51398 29.66116 
1 1 1    1   12    9 o  265.378   8.0044 31377.14  1886.17 31377.14  1886.17   0.0000   0.0000  265.378   8.0044  ?   ?       ?      ? 
1 1 1    1   12   10 o  144.309   4.6302  9257.26  593.305  9257.26  593.305   0.0000   0.0000  144.309   4.6302  ?   ?       ?      ? 
1 1 1    1   12   11 o  250.396   10.761 28086.90  2392.61   0.0000   0.0000 28086.90  2392.61  ?   ?   250.396   10.761      ?      ? 
1 1 1    1   12   12 o  155.685   4.9626 10809.86  685.560 10344.29  969.179 11276.11  969.878  152.314   7.1660  159.055   6.8673 -6.740234 9.925288 
1 1 1    1   12   13 o  344.294   10.422 53721.23  3183.31 56228.26  4501.80 51214.02  4501.97  352.495   14.383  336.093   15.085 16.40204 20.84322 
1 1 1    1   12   15 o  191.897   5.9407 16482.82  1012.18 16216.70  1428.25 16751.32  1434.64  190.331   8.4510  193.462   8.3514 -3.130554 11.88136 
1 1 1    1   12   16 o  123.651   4.0933  6819.76  449.307  6609.73  632.479  7033.75  638.393  121.723   5.8518  125.579   5.7251 -3.856499 8.186613 
1 1 1    1   12   17 o  234.446   5.0168 24606.54  1043.87 23707.04  1475.27 25508.47  1477.25  230.121   7.2199  238.772   6.9676 -8.650909 10.03366 
1 1 1    1   12   18 o  141.660   3.1526  8944.89  396.244  9333.83  559.487  8553.48  561.263  144.763   4.3526  138.557   4.5620 6.205246 6.305279 
1 1 1    1   12   19 o  175.762   5.2946 13786.86  826.313   0.0000   0.0000 13786.86  826.313  ?   ?   175.762   5.2946      ?      ? 
1 1 1    1   12   20 o   49.840   1.7461  1112.93   76.547  1025.11  113.524  1186.15  103.656   48.018   2.6625   51.662   2.2596 -3.644234 3.492131 
1 1 1    1   12   21 o  180.726   5.5310 14684.89  887.102 15372.34  1272.32 14034.53  1237.51  184.860   7.7512  176.591   7.8921 8.269272 11.06194 
1 1 1    1   12   22 o   81.835   4.0105  2984.40  291.427   0.0000   0.0000  2984.40  291.427  ?   ?    81.835   4.0105      ?      ? 
1 1 1    1   12   23 o  166.720   5.1341 12411.32  760.049   0.0000   0.0000 12411.32  760.049  ?   ?   166.720   5.1341      ?      ? 
1 1 1    1   12   24 o  103.549   3.1881  4829.58  270.889  4670.15  482.808  4902.83  327.252  102.182   5.3213  104.916   3.5128 -2.733879 6.376196 
1 1 1    1   12   25 o  157.187   3.1995 10926.41  440.063 10416.64  569.842 11679.61  692.672  152.759   4.2011  161.615   4.8268 -8.855713 6.399016 
1 1 1    1   12   26 o  117.301   2.7540  6143.22  286.814  6272.92  407.507  6015.91  403.752  118.532   3.8718  116.071   3.9175 2.461296 5.507968 
1 1 1    1   12   27 o  169.685   4.6564 13043.14  658.065 13131.45  1150.47 13000.21  802.269  169.473   7.6452  169.898   5.3180 -0.4250183 9.312900 
1 1 1    1   12   28 o   23.714   1.3933  268.416   26.880  308.148   33.640  198.249   44.705   26.330   1.4389   21.098   2.3863 5.231939 2.786501 
1 1 1    1   12   29 o   43.925   1.9160  835.079   64.507  810.716   73.879  913.250  132.335   42.674   1.9497   45.177   3.2989 -2.503067 3.832031 
1 1 1    1   12   30 o   68.607   1.7498  2069.70  105.379  1909.29  137.103  2301.28  164.729   65.423   2.3601   71.792   2.5841 -6.368828 3.499685 
1 1 1    1   12   31 o   94.391   2.1626  3991.50  177.969  3995.66  230.893  3985.40  279.346   94.531   2.7508   94.252   3.3379 0.2790680 4.325281 
1 1 1    1   12   32 o   53.149   1.6120  1266.95   74.741  1293.56   97.604  1229.23  116.215   53.856   2.0410   52.442   2.4958 1.414536 3.224063 
1 1 1    1   12   33 o   63.728   2.2078  1846.51  109.128  1871.46  127.104  1776.57  212.852   64.738   2.2111   62.718   3.8221 2.020191 4.415587 
1 1 1    1   12   34 o   31.284   1.5107  449.147   40.741  508.766   54.057  370.753   61.988   33.780   1.8022   28.788   2.4250 4.992714 3.021358 
1 1 1    1   12   35 o   31.276   2.2249  434.872   54.904  427.966   64.097  453.901  106.395   30.920   2.3346   31.632   3.7881 -0.7117577 4.449702 
1 1 1    1   12   36 o   11.221   2.8412   45.713   28.941   44.126   31.656   53.794   71.424   9.9735   3.1749   12.469   4.7128 -2.495209 5.682477 
1 1 1    1   12   37 o   71.437   2.6329  2362.27  157.318  2444.58  194.651  2207.23  267.141   73.589   2.9789   69.285   4.3422 4.303574 5.265821 
1 1 1    1   12   38 o   21.288   4.1872  215.996   76.329   0.0000   0.0000  215.996   76.329  ?   ?    21.288   4.1872      ?      ? 
1 1 1    1   12   39 o   18.821   1.8455  160.119   30.668  159.057   41.193  161.438   45.936   18.769   2.4717   18.873   2.7412 -0.1037102 3.691008 
1 1 1    1   12   40 o   29.796   1.8033  401.595   47.668  426.219   68.687  378.718   66.206   30.682   2.5212   28.909   2.5791 1.773241 3.606699 
1 1 1    1   13    0 o  289.444   12.348 37543.41  3160.40   0.0000   0.0000 37543.41  3160.40  289.444   12.348  289.444   12.348 -0.000000 0.000000 
1 1 1    1   13    2 o   72.230   4.0445  2318.31  259.401   0.0000   0.0000  2318.31  259.401  ?   ?    72.230   4.0445      ?      ? 
1 1 1    1   13    3 o  339.535   14.385 51760.67  4336.85   0.0000   0.0000 51760.67  4336.85  ?   ?   339.535   14.385      ?      ? 
1 1 1    1   13    6 o  257.113   10.964 29547.07  2503.17 29547.07  2503.17   0.0000   0.0000  257.113   10.964  ?   ?       ?      ? 
1 1 1    1   13    8 o  287.785   8.6634 37116.44  2211.05 34973.25  3125.21 39264.28  3128.60  279.390   12.597  296.179   11.896 -16.78955 17.32677 
1 1 1    1   13    9 o  151.206   6.8341 10185.29  917.559   0.0000   0.0000 10185.29  917.559  ?   ?   151.206   6.8341      ?      ? 
1 1 1    1   13   10 o  182.367   8.0436 14845.39  1302.52   0.0000   0.0000 14845.39  1302.52  ?   ?   182.367   8.0436      ?      ? 
1 1 1    1   13   11 o  132.527   4.3494  7824.09  511.725  7651.25  723.566  7997.04  723.811  131.058   6.2177  133.996   6.0834 -2.938278 8.698712 
1 1 1    1   13   12 o  216.204   9.3937 20934.92  1803.37 20934.92  1803.37   0.0000   0.0000  216.204   9.3937  ?   ?       ?      ? 
1 1 1    1   13   13 o  148.094   4.1058  9739.07  508.629  9670.89  621.513  9877.33  885.055  147.404   4.7485  148.784   6.6993 -1.379791 8.211514 
1 1 1    1   13   14 o  290.509   7.2017 36701.46  1774.07 34047.47  2171.38 42030.05  3076.75  275.648   8.8715  305.369   11.347 -29.72061 14.40339 
1 1 1    1   13   15 o  120.804   3.5551  6578.76  356.587  6723.03  435.904  6286.91  619.976  122.912   3.9940  118.696   5.8824 4.216446 7.110210 
1 1 1    1   13   16 o  105.515   3.2523  5031.33  284.506  5167.48  347.801  4755.97  494.622  107.771   3.6345  103.260   5.3946 4.511459 6.504696 
1 1 1    1   13   17 o   96.255   3.4834  4139.35  296.866  3793.31  420.997  4481.58  418.675   92.227   5.1409  100.282   4.7018 -8.055084 6.966750 
1 1 1    1   13   18 o  150.320   3.3375 10072.87  445.440 10122.78  634.843 10024.47  625.163  150.684   4.7448  149.957   4.6951 0.7269745 6.675062 
1 1 1    1   13   19 o  207.447   6.3158 19394.59  1163.08 19982.94  1663.04 18831.28  1627.24  210.538   8.8958  204.356   8.9677 6.182068 12.63152 
1 1 1    1   13   20 o  161.536   5.0797 11721.88  728.154 11509.50  1042.17 11924.44  1017.79  160.068   7.3325  163.005   7.0319 -2.936172 10.15936 
1 1 1    1   13   21 o  197.676   6.1593 17666.99  1080.26 17094.78  1540.03 18221.27  1515.70  194.439   8.9199  200.912   8.4962 -6.473160 12.31864 
1 1 1    1   13   22 o  107.245   3.4509  5332.07  299.183  4632.25  531.138  5657.32  362.093  101.767   5.8778  112.724   3.6176 -10.95693 6.901855 
1 1 1    1   13   23 o   98.219   2.4621  4297.06  214.677  4204.71  304.433  4388.40  302.773   97.165   3.5286   99.273   3.4348 -2.107887 4.924276 
1 1 1    1   13   24 o   63.353   1.8820  1789.74  105.587  1653.34  150.194  1923.02  148.466   60.955   2.7750   65.751   2.5430 -4.795544 3.763921 
1 1 1    1   13   25 o   27.291   1.5137  334.058   36.062  409.332   51.445  261.339   50.565   30.344   1.9093   24.238   2.3495 6.106371 3.027460 
1 1 1    1   13   26 o  147.395   3.3342  9745.79  436.302  9975.71  618.687  9518.32  615.375  149.138   4.6719  145.651   4.7582 3.486496 6.668379 
1 1 1    1   13   27 o   9.2413   2.0148   19.106   18.162   75.978   36.781   0.7694   20.885   12.800   3.2348   5.6828   2.4029 7.117012 4.029636 
1 1 1    1   13   28 o   10.987   2.2580   24.284   18.937   10.433   20.348  113.877   51.751   6.3403   2.4840   15.634   3.7714 -9.293475 4.515986 
1 1 1    1   13   29 o  103.542   3.0160  4767.48  263.843  5028.39  453.565  4634.03  324.373  105.442   4.8444  101.643   3.5940 3.798683 6.032032 
1 1 1    1   13   30 f   59.330   1.7107  1613.04   87.134  1777.08  113.508  1377.68  135.962   63.148   2.0243   55.512   2.7583 7.636162 3.421414 
1 1 1    1   13   31 o   60.030   2.0945  1634.54   98.378  1658.22  115.138  1570.50  189.352   60.975   2.1266   59.086   3.6091 1.888081 4.189023 
1 1 1    1   13   32 o   18.272   1.6505  138.646   24.485  125.063   28.660  175.343   47.109   16.749   1.9270   19.795   2.6802 -3.045343 3.301078 
1 1 1    1   13   33 o   49.938   1.7229  1114.93   76.395  1117.84  108.550  1112.07  107.536   50.002   2.4449   49.875   2.4282 0.1269035 3.445829 
1 1 1    1   13   34 o   60.023   1.7228  1616.82   89.805  1629.82  115.819  1597.21  142.211   60.382   2.1602   59.664   2.6843 0.7179909 3.445587 
1 1 1    1   13   35 o   31.439   2.2812  430.892   58.741  408.506   69.792  485.270  108.776   30.174   2.6049   32.705   3.7458 -2.530527 4.562487 
1 1 1    1   13   36 o   82.226   2.7478  3039.88  190.297  2955.92  233.288  3206.87  328.978   80.864   3.2490   83.587   4.4324 -2.722595 5.495690 
1 1 1    1   13   37 o   41.462   2.1724  783.284   66.880  788.061   76.220  767.298  139.436   41.954   2.0460   40.969   3.8330 0.9850693 4.344862 
1 1 1    1   13   38 f   55.215   2.2218  1392.21   92.382  1394.21  105.844  1385.80  189.287   55.690   2.1405   54.741   3.8942 0.9480820 4.443689 
1 1 1    1   13   39 o   15.036   1.8042  102.827   22.598  107.943   37.797   99.981   28.193   15.165   2.9128   14.907   2.1299 0.2580328 3.608422 
1 1 1    1   13   40 o   15.111   2.7052  111.057   36.288  119.796   48.310   99.742   54.970   15.822   3.5285   14.399   4.1013 1.422308 5.410319 
1 1 1    1   14    1 o  337.181   14.264 51047.29  4270.73 51047.29  4270.73   0.0000   0.0000  337.181   14.264  ?   ?       ?      ? 
1 1 1    1   14    5 o  217.158   6.6020 21052.84  1271.56 19822.76  1793.11 22297.13  1803.44  210.745   9.5822  223.572   9.0845 -12.82600 13.20401 
1 1 1    1   14    6 o  221.207   9.5674 21856.74  1879.21   0.0000   0.0000 21856.74  1879.21  ?   ?   221.207   9.5674      ?      ? 
1 1 1    1   14    8 o   48.025   2.5628  1033.84  108.118  1195.08  151.867  868.118  153.960   51.859   3.2980   44.191   3.9237 7.668064 5.125621 
1 1 1    1   14    9 o   67.969   2.8695  2064.27  171.870  2356.30  243.075  1772.31  243.047   72.807   3.7599   63.131   4.3358 9.676338 5.738984 
1 1 1    1   14   10 o  118.930   3.9996  6299.48  422.329  6200.96  597.218  6398.03  597.309  117.996   5.7000  119.863   5.6122 -1.866165 7.999177 
1 1 1    1   14   11 o   69.813   2.8722  2167.67  177.979  2250.64  253.005  2086.40  250.415   71.137   4.0054   68.489   4.1177 2.648170 5.744431 
1 1 1    1   14   12 o  132.226   4.3583  7802.42  511.141  8209.43  722.123  7393.73  723.604  135.701   5.9930  128.752   6.3294 6.948685 8.716500 
1 1 1    1   14   13 o  164.227   5.1505 12014.43  751.070 12014.43  751.070   0.0000   0.0000  164.227   5.1505  ?   ?       ?      ? 
1 1 1    1   14   14 o  190.759   4.9241 15768.07  795.478 14684.94  972.599 17956.68  1382.54  181.352   6.0399  200.165   7.7786 -18.81335 9.848187 
1 1 1    1   14   15 o  165.670   5.3135 12241.12  781.645 12241.12  781.645   0.0000   0.0000  165.670   5.3135  ?   ?       ?      ? 
1 1 1    1   14   16 o  307.246   9.4317 43199.81  2572.86 42532.05  3639.43 43866.94  3637.73  304.797   13.447  309.695   13.229 -4.897400 18.86332 
1 1 1    1   14   17 o  147.751   4.7780  9774.65  626.842  9766.92  887.928  9782.33  885.055  147.691   6.7708  147.812   6.7433 -0.1215363 9.555948 
1 1 1    1   14   18 o  128.577   4.1738  7399.67  475.835  7139.27  683.466  7644.61  662.870  126.350   6.0919  130.803   5.7072 -4.452957 8.347697 
1 1 1    1   14   19 o   70.238   2.5738  2198.06  160.365  2085.96  226.804  2310.14  226.778   68.440   3.7321   72.035   3.5455 -3.594666 5.147692 
1 1 1    1   14   20 o  103.136   2.9119  4665.22  255.162  4490.52  314.986  4998.67  435.185  100.426   3.5323  105.846   4.6303 -5.420494 5.823869 
1 1 1    1   14   21 o  238.488   6.2952 25990.39  1250.71 24764.30  2155.02 26613.13  1535.84  233.467   10.395  243.510   7.1030 -10.04312 12.59035 
1 1 1    1   14   22 o  118.141   3.3800  6486.69  329.224  7011.56  407.144  5495.22  559.584  125.465   3.6546  110.817   5.6869 14.64814 6.759949 
1 1 1    1   14   23 o  210.819   4.5963 19978.23  860.010 20679.85  1217.01 19278.40  1215.46  214.560   6.3879  207.077   6.6104 7.483276 9.192525 
1 1 1    1   14   24 o  125.178   2.8441  6995.73  316.105  7100.91  448.033  6891.48  446.054  126.119   4.0008  124.238   4.0434 1.881073 5.688197 
1 1 1    1   14   25 o  123.879   2.6170  6896.11  281.490  7072.82  364.616  6635.41  442.872  125.936   3.2606  121.823   4.0942 4.112717 5.233911 
1 1 1    1   14   26 o  107.498   2.6184  5179.07  249.355  4885.53  357.536  5457.06  347.941  104.494   3.8534  110.503   3.5461 -6.008499 5.236727 
1 1 1    1   14   27 o   95.628   3.0062  4270.82  216.611  4435.94  250.515  3781.63  431.191   99.722   2.8292   91.533   5.3052 8.188446 6.012463 
1 1 1    1   14   28 o   33.246   1.3459  484.946   38.686  462.515   48.886  522.531   63.280   32.241   1.7076   34.251   2.0807 -2.009727 2.691716 
1 1 1    1   14   29 o  144.216   3.0217  9426.75  378.428  9604.89  489.615  9162.41  596.403  146.169   3.7724  142.263   4.7213 3.906143 6.043323 
1 1 1    1   14   30 o   64.123   2.0194  1773.21  103.923  1690.18  121.744  1996.17  199.508   61.554   2.2274   66.691   3.3690 -5.136997 4.038802 
1 1 1    1   14   31 o  128.613   3.6328  7477.33  393.260  7802.32  678.853  7313.17  482.459  130.142   5.8745  127.085   4.2755 3.057793 7.265637 
1 1 1    1   14   32 o   67.234   1.9311  2024.90  115.261  1973.46  162.609  2076.84  163.402   66.370   2.7592   68.099   2.7023 -1.728874 3.862109 
1 1 1    1   14   33 o   29.886   1.4397  386.345   36.376  360.590   44.399  438.928   63.441   28.439   1.7582   31.332   2.2803 -2.892862 2.879425 
1 1 1    1   14   34 o   52.935   1.8352  1257.49   86.207  1228.79  123.147  1285.08  120.719   52.330   2.6502   53.539   2.5393 -1.208397 3.670426 
1 1 1    1   14   35 o   64.440   2.1862  1772.18  108.336  1678.59  123.727  2079.73  224.289   61.224   2.2759   67.657   3.7334 -6.433491 4.372470 
1 1 1    1   14   36 o   58.932   2.2348  1536.67  100.442  1504.54  115.061  1639.56  205.907   57.939   2.2365   59.924   3.8698 -1.984818 4.469567 
1 1 1    1   14   37 o   57.578   2.1573  1435.45   95.942  1368.97  109.993  1646.93  196.181   55.202   2.2440   59.954   3.6852 -4.751503 4.314614 
1 1 1    1   14   38 o   28.178   2.2699  344.804   46.580  332.058   52.169  394.913  103.441   27.172   2.1623   29.184   3.9917 -2.012110 4.539738 
1 1 1    1   14   39 o  114.701   3.6279  6315.85  346.765  6315.27  424.753  6317.00  600.460  116.242   4.1152  113.159   5.9760 3.082962 7.255813 
1 1 1    1   14   40 o   30.569   2.1932  426.075   58.205  417.435   74.561  439.555   93.132   30.271   2.7739   30.867   3.3980 -0.5959721 4.386460 
1 1 1    1   15    2 o   62.577   3.8030  1740.50  211.312   0.0000   0.0000  1740.50  211.312  ?   ?    62.577   3.8030      ?      ? 
1 1 1    1   15    3 o  211.784   9.1862 20048.50  1727.49   0.0000   0.0000 20048.50  1727.49  ?   ?   211.784   9.1862      ?      ? 
1 1 1    1   15    6 o  166.348   5.2158 12342.15  770.227 11975.64  1084.96 12714.53  1093.62  163.850   7.4573  168.846   7.2944 -4.996246 10.43168 
1 1 1    1   15    7 o  197.215   6.0879 17419.82  1062.24 15681.66  1498.95 19173.31  1505.54  187.249   9.0154  207.182   8.1838 -19.93330 12.17586 
1 1 1    1   15    8 o  307.437   13.148 42685.81  3589.17 42685.81  3589.17   0.0000   0.0000  307.437   13.148  ?   ?       ?      ? 
1 1 1    1   15    9 o  153.249   4.9077 10492.76  666.785 11157.25  942.525  9826.99  943.429  158.138   6.7123  148.361   7.1615 9.776581 9.815404 
1 1 1    1   15   10 o  188.809   5.8963 15972.70  986.681 17090.30  1395.45 14855.34  1395.30  195.474   8.0397  182.143   8.6272 13.33089 11.79261 
1 1 1    1   15   11 o   60.335   2.7232  1621.42  145.581  1500.65  205.966  1741.98  205.801   58.082   3.9936   62.587   3.7032 -4.504742 5.446354 
1 1 1    1   15   12 o   88.378   3.2773  3478.95  257.134  3394.27  363.152  3564.10  364.134   87.296   4.6850   89.460   4.5840 -2.163414 6.554564 
1 1 1    1   15   13 o  110.626   5.3930  5458.59  529.750   0.0000   0.0000  5458.59  529.750  ?   ?   110.626   5.3930      ?      ? 
1 1 1    1   15   14 o   37.502   2.2198  621.018   72.023  606.472   91.532  644.667  116.708   36.936   2.7909   38.068   3.4527 -1.132408 4.439560 
1 1 1    1   15   15 o  276.425   8.5811 34961.07  2091.50 30311.12  2957.09 39615.65  2958.56  257.473   12.934  295.378   11.280 -37.90448 17.16227 
1 1 1    1   15   16 o  307.513   13.329 43380.57  3639.60 43380.57  3639.60   0.0000   0.0000  307.513   13.329  ?   ?       ?      ? 
1 1 1    1   15   18 o   80.842   3.0913  2919.81  221.420  3050.58  308.003  2779.94  318.534   82.733   4.1927   78.951   4.5437 3.781654 6.182573 
1 1 1    1   15   19 o  182.646   4.8434 14828.68  748.691 14507.36  923.427 15445.14  1279.03  180.070   5.7753  185.222   7.7769 -5.151337 9.686771 
1 1 1    1   15   20 o  152.098   3.3936 10323.47  458.241 10483.79  645.924 10161.03  650.197  153.295   4.7453  150.900   4.8525 2.394867 6.787157 
1 1 1    1   15   21 o  122.898   3.4106  6773.36  353.025  6648.80  600.761  6839.06  436.303  121.920   5.5494  123.877   3.9665 -1.957443 6.821194 
1 1 1    1   15   22 o  108.229   3.0541  5281.17  278.087  5399.74  344.456  5059.25  471.245  110.087   3.5238  106.370   4.9893 3.717094 6.108247 
1 1 1    1   15   23 o   97.962   2.8254  4261.33  235.022  4208.29  291.554  4359.75  397.145   97.171   3.3791   98.753   4.5291 -1.582024 5.650736 
1 1 1    1   15   24 o   24.506   1.3774  260.443   29.523  207.634   38.710  333.868   45.645   21.608   2.0175   27.403   1.8759 -5.795198 2.754867 
1 1 1    1   15   25 o  198.025   4.4005 17765.76  773.096 18698.54  1098.12 16849.09  1088.59  203.267   6.0841  192.784   6.3593 10.48328 8.800972 
1 1 1    1   15   26 o  119.194   2.7703  6374.21  292.476  6858.12  412.422  5884.62  414.834  123.796   3.7519  114.591   4.0770 9.204117 5.540614 
1 1 1    1   15   27 f   56.143   2.1312  1415.44   89.478  1421.28  102.146  1396.18  185.503   56.494   2.0363   55.792   3.7445 0.7023392 4.262378 
1 1 1    1   15   28 o   18.885   1.8705  177.526   26.992  206.028   33.271  122.644   46.168   21.514   1.7416   16.256   3.3109 5.258249 3.741051 
1 1 1    1   15   29 o   49.440   1.9281  1080.44   81.503  1048.47  101.614  1138.11  136.474   48.469   2.3610   50.411   3.0489 -1.941795 3.856193 
1 1 1    1   15   30 o   73.692   2.0189  2432.09  132.099  2467.82  187.083  2396.57  186.551   74.235   2.8382   73.148   2.8722 1.086983 4.037883 
1 1 1    1   15   31 o   70.755   1.8203  2235.36  112.122  2217.83  144.695  2261.70  177.379   70.461   2.3127   71.049   2.8116 -0.5888748 3.640580 
1 1 1    1   15   32 o   62.768   1.9078  1765.42  106.280  1714.32  150.849  1815.79  149.763   61.855   2.7465   63.680   2.6486 -1.824707 3.815541 
1 1 1    1   15   33 o   37.310   1.7142  624.661   56.657  579.010   80.463  669.553   79.792   35.942   2.5212   38.678   2.3233 -2.735752 3.428434 
1 1 1    1   15   34 o   39.560   1.5373  686.196   53.243  622.249   68.675  782.544   84.296   37.309   2.0730   41.811   2.2706 -4.501846 3.074549 
1 1 1    1   15   35 o   31.608   1.7511  445.939   49.145  445.939   49.145   0.0000   0.0000   31.608   1.7511  ?   ?       ?      ? 
1 1 1    1   15   36 o   14.794   2.7537   58.110   29.436   35.509   31.724  198.035   78.935   9.2542   3.1869   20.333   4.4918 -11.07907 5.507492 
1 1 1    1   15   37 o   14.847   2.8607   54.477   36.651   15.154   40.832  217.497   83.139   8.5257   3.4585   21.169   4.5578 -12.64355 5.721414 
1 1 1    1   15   38 f   13.437   3.5941   86.129   43.718   86.129   43.718   0.0000   0.0000   13.437   3.5941  ?   ?       ?      ? 
1 1 1    1   15   39 o   54.839   2.8426  1405.02  138.415  1391.02  195.269  1419.15  196.232   54.558   4.0308   55.121   4.0093 -0.5636902 5.685221 
1 1 1    1   16    0 o  169.163   7.5296 12811.67  1125.90   0.0000   0.0000 12811.67  1125.90  169.163   7.5296  169.163   7.5296 -0.000000 0.000000 
1 1 1    1   16    1 o  198.443   8.6201 17599.09  1518.92 17599.09  1518.92   0.0000   0.0000  198.443   8.6201  ?   ?       ?      ? 
1 1 1    1   16    2 o  217.745   9.4229 21219.68  1821.87   0.0000   0.0000 21219.68  1821.87  ?   ?   217.745   9.4229      ?      ? 
1 1 1    1   16    3 o  180.172   7.9426 14497.50  1270.68   0.0000   0.0000 14497.50  1270.68  ?   ?   180.172   7.9426      ?      ? 
1 1 1    1   16    5 o  305.584   13.094 42188.57  3553.02   0.0000   0.0000 42188.57  3553.02  ?   ?   305.584   13.094      ?      ? 
1 1 1    1   16    6 o  207.592   9.0586 19303.77  1669.78   0.0000   0.0000 19303.77  1669.78  ?   ?   207.592   9.0586      ?      ? 
1 1 1    1   16    7 o  179.771   7.9138 14450.09  1263.26 14450.09  1263.26   0.0000   0.0000  179.771   7.9138  ?   ?       ?      ? 
1 1 1    1   16    8 o  184.208   5.7366 15181.09  938.163 14845.20  1324.72 15519.06  1328.81  182.150   8.1905  186.266   8.0343 -4.115402 11.47314 
1 1 1    1   16    9 o  156.000   7.0274 10870.89  973.434 10870.89  973.434   0.0000   0.0000  156.000   7.0274  ?   ?       ?      ? 
1 1 1    1   16   10 o  120.142   4.0368  6439.17  430.642  6463.34  609.082  6415.01  608.957  120.368   5.6988  119.915   5.7191 0.4529114 8.073659 
1 1 1    1   16   12 o   95.008   4.8586  4022.90  409.876   0.0000   0.0000  4022.90  409.876  ?   ?    95.008   4.8586      ?      ? 
1 1 1    1   16   13 o  227.581   7.0266 23391.94  1419.24 22553.14  2006.10 24232.44  2008.13  223.428   10.112  231.734   9.7593 -8.306168 14.05321 
1 1 1    1   16   16 o   97.495   4.9583  4242.02  429.245   0.0000   0.0000  4242.02  429.245  ?   ?    97.495   4.9583      ?      ? 
1 1 1    1   16   17 o  120.376   5.7667  6480.64  616.380  6480.64  616.380   0.0000   0.0000  120.376   5.7667  ?   ?       ?      ? 
1 1 1    1   16   18 o   89.857   3.4358  3643.16  269.900  2920.97  382.575  4358.75  380.824   80.846   5.3293   98.868   4.3379 -18.02219 6.871625 
1 1 1    1   16   19 o  142.695   4.6632  9124.93  590.846  9158.10  836.579  9091.91  834.591  142.955   6.5906  142.436   6.5989 0.5191803 9.326351 
1 1 1    1   16   20 o  169.741   3.6840 12879.04  555.167 12626.58  785.508 13131.02  784.742  168.067   5.2636  171.415   5.1558 -3.348007 7.368011 
1 1 1    1   16   21 o   99.845   2.8459  4412.35  240.438  4335.64  296.691  4559.13  410.389   98.658   3.3868  101.032   4.5746 -2.373604 5.691858 
1 1 1    1   16   22 o   18.016   1.4200  143.295   22.558  136.377   29.902  152.432   34.365   17.515   1.9226   18.516   2.0902 -1.000216 2.839978 
1 1 1    1   16   23 o   88.286   2.6254  3439.25  197.732  3339.43  245.806  3622.29  332.851   86.553   3.1983   90.018   4.1642 -3.465286 5.250729 
1 1 1    1   16   24 o   54.830   1.5729  1336.11   74.941  1328.29   96.398  1348.05  119.145   54.642   1.9868   55.018   2.4389 -0.3762627 3.145706 
1 1 1    1   16   25 o   79.931   2.1371  2846.74  151.447  3078.02  218.365  2632.37  210.224   83.062   2.9607   76.799   3.0828 6.263741 4.274260 
1 1 1    1   16   26 o   74.201   2.4535  2493.70  136.106  2518.71  155.614  2412.29  280.762   75.175   2.3313   73.228   4.3179 1.947266 4.907073 
1 1 1    1   16   27 o   32.551   1.5712  469.091   40.286  465.339   47.046  479.409   78.008   32.339   1.6384   32.763   2.6814 -0.4243851 3.142344 
1 1 1    1   16   28 o   65.687   2.5353  1938.64  147.860  1909.65  209.303  1967.52  208.908   65.190   3.6158   66.184   3.5548 -0.9937668 5.070606 
1 1 1    1   16   29 o   44.623   1.5593  892.079   61.440  929.903   83.730  847.954   90.435   45.665   2.0650   43.580   2.3370 2.085411 3.118619 
1 1 1    1   16   30 o   78.578   1.9032  2732.59  130.825  2595.13  169.194  2936.96  206.306   76.190   2.5009   80.965   2.8696 -4.774574 3.806499 
1 1 1    1   16   31 o   36.451   1.6522  594.624   53.388  624.150   74.819  563.995   76.205   37.383   2.2540   35.520   2.4162 1.862869 3.304320 
1 1 1    1   16   32 o   64.512   1.7362  1851.47   97.520  1802.57  125.369  1926.40  155.178   63.491   2.2238   65.533   2.6668 -2.042137 3.472311 
1 1 1    1   16   33 o   66.925   1.9833  2015.40  117.631  1877.09  166.676  2152.64  166.035   64.604   2.9055   69.245   2.7004 -4.640121 3.966645 
1 1 1    1   16   34 f   19.331   2.9061  165.924   41.190  160.081   46.254  188.312   90.539   18.867   2.7609   19.795   5.1145 -0.9273739 5.812131 
1 1 1    1   16   35 f   23.248   2.9199  264.262   49.438  275.613   56.902  229.312   99.848   24.754   2.5888   21.743   5.2346 3.011583 5.839792 
1 1 1    1   16   36 o   30.728   2.4566  430.645   60.157  429.159   70.940  434.450  113.506   30.833   2.5911   30.622   4.1744 0.2109680 4.913203 
1 1 1    1   16   37 o   52.911   2.7135  1268.42  127.486  1268.42  127.486   0.0000   0.0000   52.911   2.7135  ?   ?       ?      ? 
1 1 1    1   16   38 o   40.305   3.6993  873.176  111.733  123.542  149.565  1819.88  168.079   17.463   6.7641   63.148   2.9976 -45.68510 7.398527 
1 1 1    1   17    1 o  109.134   5.2446  5304.29  508.230   0.0000   0.0000  5304.29  508.230  ?   ?   109.134   5.2446      ?      ? 
1 1 1    1   17    2 f  270.675   11.627 33028.84  2794.38   0.0000   0.0000 33028.84  2794.38  ?   ?   270.675   11.627      ?      ? 
1 1 1    1   17    3 o  214.413   9.3225 20615.00  1774.87   0.0000   0.0000 20615.00  1774.87  ?   ?   214.413   9.3225      ?      ? 
1 1 1    1   17    4 o  146.054   6.6516  9519.28  862.628   0.0000   0.0000  9519.28  862.628  ?   ?   146.054   6.6516      ?      ? 
1 1 1    1   17    5 o  230.822   7.0784 23942.37  1450.35 24502.03  2046.17 23377.29  2056.07  233.573   9.8658  228.072   10.153 5.501022 14.15671 
1 1 1    1   17    6 f   52.880   2.5523  1242.52  119.316  1090.13  165.606  1407.02  172.056   49.507   3.7672   56.253   3.4446 -6.745647 5.104661 
1 1 1    1   17    7 o  147.702   4.7334  9748.57  620.482  9359.05  874.380 10143.69  880.643  144.714   6.8046  150.691   6.5816 -5.976044 9.466762 
1 1 1    1   17    8 o   55.872   2.4322  1391.60  119.811  1186.74  167.521  1606.10  171.423   51.647   3.6529   60.098   3.2124 -8.450562 4.864468 
1 1 1    1   17    9 o  226.167   6.9852 23094.98  1399.78 21363.20  1978.81 24829.46  1980.36  217.538   10.244  234.796   9.4988 -17.25754 13.97047 
1 1 1    1   17   10 o   81.759   3.1267  2980.95  226.632  2797.78  321.300  3162.32  319.718   79.248   4.5660   84.271   4.2727 -5.022675 6.253378 
1 1 1    1   17   11 o   99.699   5.0134  4432.10  443.825   0.0000   0.0000  4432.10  443.825  ?   ?    99.699   5.0134      ?      ? 
1 1 1    1   17   14 o   7.8175   3.4691 -17.7194   48.024   0.0000   0.0000 -17.7194   48.024  ?   ?    7.8175   3.4691      ?      ? 
1 1 1    1   17   15 o  123.163   4.1574  6798.63  453.167  6156.53  639.844  7444.88  641.912  117.274   6.1445  129.052   5.6018 -11.77767 8.314718 
1 1 1    1   17   16 o  271.918   11.900 33878.29  2873.26   0.0000   0.0000 33878.29  2873.26  ?   ?   271.918   11.900      ?      ? 
1 1 1    1   17   17 o   75.666   4.3022  2552.55  289.051  2552.55  289.051   0.0000   0.0000   75.666   4.3022  ?   ?       ?      ? 
1 1 1    1   17   18 o  116.023   5.6044  6017.81  577.380   0.0000   0.0000  6017.81  577.380  ?   ?   116.023   5.6044      ?      ? 
1 1 1    1   17   19 o   84.485   3.2406  3186.51  243.059  3143.29  345.266  3228.98  342.230   83.911   4.6339   85.058   4.5313 -1.146317 6.481166 
1 1 1    1   17   20 o  124.337   5.9295  6934.18  654.649   0.0000   0.0000  6934.18  654.649  ?   ?   124.337   5.9295      ?      ? 
1 1 1    1   17   21 o   93.026   2.2913  3858.46  189.095  3671.24  267.591  4045.21  267.250   90.762   3.3203   95.290   3.1585 -4.527679 4.582676 
1 1 1    1   17   22 o  176.089   4.7367 13938.65  702.664 14256.44  1206.09 13775.36  864.540  177.116   7.6690  175.062   5.5617 2.053741 9.473407 
1 1 1    1   17   23 o   29.617   5.5154  416.134  147.826  473.012  208.930  359.116  209.185   31.565   7.5550   27.670   8.0374 3.895029 11.03077 
1 1 1    1   17   24 f   81.939   2.4452  2727.21  168.198  3912.54  305.146  2209.90  201.587   93.527   3.6744   70.350   3.2271 23.17746 4.890341 
1 1 1    1   17   25 o   60.145   2.5365  1613.23  135.464  1613.23  135.464   0.0000   0.0000   60.145   2.5365  ?   ?       ?      ? 
1 1 1    1   17   26 o   80.717   2.8706  2931.89  205.663  2836.40  290.629  3027.67  291.076   79.383   4.1231   82.050   3.9952 -2.667061 5.741250 
1 1 1    1   17   27 o   77.633   2.4512  2654.61  162.770  2891.71  274.129  2525.50  202.291   80.161   3.8513   75.105   3.0333 5.055824 4.902427 
1 1 1    1   17   28 o   56.053   2.1837  1334.68  101.048  1221.42  120.115  1608.94  186.907   52.276   2.5877   59.830   3.5182 -7.553516 4.367383 
1 1 1    1   17   29 o   40.974   1.6334  749.488   59.418  765.305   84.841  734.261   83.240   41.398   2.3080   40.549   2.3119 0.8487206 3.266762 
1 1 1    1   17   30 o   32.214   1.6029  463.372   45.841  473.008   65.579  454.166   64.104   32.541   2.2696   31.887   2.2641 0.6542377 3.205792 
1 1 1    1   17   31 o   45.649   1.7011  932.638   68.947  932.391   98.189  932.878   96.836   45.641   2.4228   45.658   2.3886 -0.1712418E-01 3.402255 
1 1 1    1   17   32 o   38.466   1.6808  662.854   57.341  622.870   80.780  703.462   81.409   37.288   2.4398   39.645   2.3126 -2.356983 3.361656 
1 1 1    1   17   33 o   72.529   2.5299  2312.81  152.975  2183.36  184.474  2597.80  273.720   69.610   2.9845   75.448   4.0858 -5.837372 5.059742 
1 1 1    1   17   34 o   32.482   2.3543  467.898   59.191  457.474   68.292  499.380  118.675   31.927   2.4089   33.036   4.0456 -1.108875 4.708514 
1 1 1    1   17   35 o   31.928   2.5312  459.090   71.761  459.090   71.761   0.0000   0.0000   31.928   2.5312  ?   ?       ?      ? 
1 1 1    1   17   36 o   33.638   3.2425  517.286   96.848  517.286   96.848   0.0000   0.0000   33.638   3.2425  ?   ?       ?      ? 
1 1 1    1   17   37 o   38.830   2.6458  684.661   90.309  582.142  118.765  825.196  139.052   35.437   3.7743   42.222   3.7089 -6.784847 5.291687 
1 1 1    1   17   38 o   38.153   2.3924  659.030   74.706  640.664   89.265  701.968  136.487   37.542   2.6778   38.763   3.9654 -1.220573 4.784882 
1 1 1    1   18    1 o  160.502   7.1744 11522.88  1022.48   0.0000   0.0000 11522.88  1022.48  ?   ?   160.502   7.1744      ?      ? 
1 1 1    1   18    2 o  315.101   13.600 45303.56  3805.04   0.0000   0.0000 45303.56  3805.04  ?   ?   315.101   13.600      ?      ? 
1 1 1    1   18    4 o   74.459   4.1938  2468.31  277.274   0.0000   0.0000  2468.31  277.274  ?   ?    74.459   4.1938      ?      ? 
1 1 1    1   18    5 o  114.341   5.4201  5831.70  550.299  5831.70  550.299   0.0000   0.0000  114.341   5.4201  ?   ?       ?      ? 
1 1 1    1   18    6 o  187.248   8.2814 15737.98  1376.92   0.0000   0.0000 15737.98  1376.92  ?   ?   187.248   8.2814      ?      ? 
1 1 1    1   18    7 o  160.677   5.0941 11567.66  725.641 10786.64  1023.04 12358.43  1029.41  155.173   7.4249  166.181   6.9763 -11.00836 10.18812 
1 1 1    1   18    8 o  141.576   6.4758  8961.80  814.083  8961.80  814.083   0.0000   0.0000  141.576   6.4758  ?   ?       ?      ? 
1 1 1    1   18    9 o   63.744   2.7168  1808.47  153.625  1803.05  212.444  1814.43  222.416   63.648   3.7590   63.841   3.9236 -0.1933975 5.433675 
1 1 1    1   18   12 o  122.672   5.8248  6726.13  634.465  6726.13  634.465   0.0000   0.0000  122.672   5.8248  ?   ?       ?      ? 
1 1 1    1   18   13 o  101.934   5.1179  4639.35  463.232   0.0000   0.0000  4639.35  463.232  ?   ?   101.934   5.1179      ?      ? 
1 1 1    1   18   14 o  148.262   4.8707  9905.18  637.066 11172.36  899.948  8632.35  901.950  157.911   6.4183  138.613   7.3281 19.29732 9.741459 
1 1 1    1   18   15 o  167.599   7.5616 12636.54  1125.31   0.0000   0.0000 12636.54  1125.31  ?   ?   167.599   7.5616      ?      ? 
1 1 1    1   18   16 o  219.125   6.8148 21747.61  1325.75 21301.62  1874.43 22194.04  1875.35  216.832   9.7355  221.417   9.5386 -4.584473 13.62961 
1 1 1    1   18   17 o   72.370   2.9690  2338.68  190.203  2559.90  269.802  2120.10  268.181   75.791   4.0090   68.949   4.3804 6.842224 5.938038 
1 1 1    1   18   18 o   49.846   2.6452  1107.16  117.051  1139.09  166.434  1075.91  164.651   50.558   3.7074   49.133   3.7740 1.425510 5.290362 
1 1 1    1   18   19 o   89.030   3.3445  3543.03  264.300  3667.25  375.158  3420.62  372.410   90.588   4.6640   87.473   4.7947 3.115280 6.688982 
1 1 1    1   18   20 o   73.062   3.0231  2387.68  195.902  2266.39  277.869  2507.55  276.233   71.202   4.3950   74.922   4.1522 -3.720139 6.046257 
1 1 1    1   18   21 o  180.579   5.7856 14886.04  927.615 15106.92  1313.19 14666.07  1310.51  181.949   8.1282  179.210   8.2355 2.738953 11.57114 
1 1 1    1   18   22 f  124.995   3.5213  7052.06  370.427  6943.84  631.348  7108.88  457.438  124.000   5.7340  125.989   4.0890 -1.989090 7.042649 
1 1 1    1   18   23 o   31.014   2.1071  423.994   51.259  440.199  100.288  418.263   59.638   31.375   3.5998   30.653   2.1912 0.7224865 4.214219 
1 1 1    1   18   24 o   88.840   3.0753  3551.78  242.477  3675.22  342.847  3428.23  342.982   90.406   4.2709   87.275   4.4259 3.131493 6.150505 
1 1 1    1   18   25 o   56.924   2.5585  1460.10  127.495  1493.47  167.987  1414.76  195.803   57.749   3.2760   56.100   3.9307 1.648525 5.116933 
1 1 1    1   18   26 o   23.312   1.4004  240.055   28.614  254.753   44.720  229.868   37.232   23.906   2.1068   22.719   1.8456 1.186901 2.800872 
1 1 1    1   18   27 o   24.709   1.5468  272.278   33.914  270.879   47.059  273.789   48.920   24.645   2.1505   24.773   2.2240 -0.1280746 3.093631 
1 1 1    1   18   28 o   52.789   1.7416  1245.57   81.503  1339.12  116.206  1155.01  114.341   54.750   2.3903   50.828   2.5335 3.922146 3.483114 
1 1 1    1   18   29 o   78.997   2.1038  2799.62  147.558  2842.54  209.849  2757.66  207.528   79.597   2.9691   78.397   2.9812 1.200790 4.207513 
1 1 1    1   18   30 o   50.716   2.2734  1149.95   93.797  1138.60  111.893  1176.78  172.025   50.433   2.4986   50.999   3.7988 -0.5651779 4.546870 
1 1 1    1   18   31 o   72.479   2.5162  2332.37  151.749  2252.29  183.465  2505.82  270.012   70.769   2.9196   74.188   4.0989 -3.418640 5.032370 
1 1 1    1   18   32 o   59.011   2.3827  1551.90  114.859  1517.12  137.076  1633.90  210.448   58.121   2.6561   59.901   3.9566 -1.779575 4.765469 
1 1 1    1   18   33 o   19.700   2.7831  145.514   37.978  123.911   41.602  253.576   93.044   16.334   2.9781   23.066   4.7024 -6.731903 5.566154 
1 1 1    1   18   34 o   60.608   2.6778  1655.09  144.108  1655.09  144.108   0.0000   0.0000   60.608   2.6778  ?   ?       ?      ? 
1 1 1    1   18   35 o   65.724   2.8932  1992.95  168.225  1791.62  227.928  2233.85  249.323   62.071   4.1354   69.376   4.0473 -7.304764 5.786427 
1 1 1    1   18   36 o   41.502   2.3440  769.535   79.391  740.142   94.403  840.543  146.729   40.422   2.6301   42.582   3.8807 -2.159428 4.687988 
1 1 1    1   18   37 o   26.839   2.6239  322.120   55.573  308.775   64.602  360.105  108.989   26.051   2.7928   27.627   4.4429 -1.575588 5.247734 
1 1 1    1   19    1 o  212.482   9.2504 20327.94  1745.30 20327.94  1745.30   0.0000   0.0000  212.482   9.2504  ?   ?       ?      ? 
1 1 1    1   19    2 f  135.549   6.2463  8210.30  751.803   0.0000   0.0000  8210.30  751.803  ?   ?   135.549   6.2463      ?      ? 
1 1 1    1   19    3 o   15.961   2.4387  123.903   26.751  129.144   29.461   99.282   63.857   17.050   1.9460   14.872   4.4723 2.177954 4.877355 
1 1 1    1   19    4 o   92.470   4.7572  3811.02  390.608   0.0000   0.0000  3811.02  390.608  ?   ?    92.470   4.7572      ?      ? 
1 1 1    1   19    5 o  220.570   9.5926 21948.86  1878.74 21948.86  1878.74   0.0000   0.0000  220.570   9.5926  ?   ?       ?      ? 
1 1 1    1   19    6 o   97.494   4.9372  4238.74  427.412   0.0000   0.0000  4238.74  427.412  ?   ?    97.494   4.9372      ?      ? 
1 1 1    1   19    7 o  153.521   6.9701 10558.44  950.150   0.0000   0.0000 10558.44  950.150  ?   ?   153.521   6.9701      ?      ? 
1 1 1    1   19   10 o  171.664   5.4367 13244.05  828.684 13151.79  1171.78 13336.36  1172.09  171.059   7.7147  172.269   7.6625 -1.210297 10.87335 
1 1 1    1   19   11 f  169.388   5.3842 12903.95  809.425 12441.00  1144.47 13367.27  1144.93  166.309   7.7501  172.466   7.4763 -6.157578 10.76842 
1 1 1    1   19   12 o   94.282   3.4315  3967.23  287.274  3940.91  406.004  3993.62  406.529   93.967   4.8660   94.596   4.8399 -0.6290817 6.863079 
1 1 1    1   19   13 o   58.486   2.6456  1531.86  136.462  1612.51  185.694  1437.16  201.213   60.182   3.4749   56.790   3.9902 3.391659 5.291232 
1 1 1    1   19   14 o   47.838   2.6082  1018.97  110.745  980.722  155.738  1058.08  157.510   46.928   3.7375   48.748   3.6389 -1.819607 5.216347 
1 1 1    1   19   15 o   10.816   1.9332   54.107   19.010   70.620   26.814   37.420   26.954   12.379   2.5250   9.2539   2.9279 3.125084 3.866338 
1 1 1    1   19   16 o   12.470   2.3478   83.489   24.369   11.509   62.952   96.177   26.430   10.229   4.2373   14.711   2.0234 -4.481647 4.695592 
1 1 1    1   19   17 o  200.843   6.3228 18323.75  1127.26 17820.22  1593.79 18827.78  1594.58  198.020   9.0644  203.667   8.8174 -5.647476 12.64552 
1 1 1    1   19   18 o   37.039   2.2886  593.692   73.520  535.774   92.769  691.494  120.551   34.688   3.0119   39.390   3.4467 -4.702049 4.577220 
1 1 1    1   19   19 o  109.428   3.8388  5377.71  372.570  5693.42  528.327  5065.40  525.473  112.657   5.2815  106.200   5.5724 6.456909 7.677623 
1 1 1    1   19   20 o  145.833   4.8109  9647.02  622.947  9574.22  882.178  9719.42  879.786  145.268   6.8392  146.397   6.7680 -1.129883 9.621822 
1 1 1    1   19   21 o   88.271   3.3548  3502.53  262.719  3343.96  372.116  3660.13  370.970   86.253   4.8587   90.290   4.6272 -4.037025 6.709517 
1 1 1    1   19   22 o   91.993   4.4736  3800.18  365.420   0.0000   0.0000  3800.18  365.420  ?   ?    91.993   4.4736      ?      ? 
1 1 1    1   19   24 o  104.438   3.3820  5069.20  287.358  5298.64  348.114  4578.48  509.097  108.665   3.6078  100.210   5.7214 8.455261 6.763946 
1 1 1    1   19   25 o   40.010   2.8654  716.063  101.799  716.063  101.799   0.0000   0.0000   40.010   2.8654  ?   ?       ?      ? 
1 1 1    1   19   26 o   30.531   2.3215  412.529   53.597  407.411   61.249  429.259  110.736   30.215   2.2829   30.847   4.0429 -0.6314011 4.642955 
1 1 1    1   19   27 o  118.546   3.4667  6362.87  341.562  6289.99  414.849  6516.26  601.824  118.025   3.9585  119.067   5.6923 -1.042412 6.933438 
1 1 1    1   19   28 o   42.290   2.2446  806.351   75.279  809.846   88.579  797.265  142.837   42.570   2.3434   42.010   3.8291 0.5597076 4.489266 
1 1 1    1   19   29 o   67.835   2.3891  2000.32  134.699  1876.67  161.751  2280.05  243.298   64.686   2.8161   70.985   3.8600 -6.298912 4.778118 
1 1 1    1   19   30 o   61.489   2.4437  1734.71  120.025  1770.40  142.547  1647.79  222.490   62.839   2.5547   60.139   4.1665 2.699932 4.887339 
1 1 1    1   19   31 o   31.862   2.5627  512.687   59.785  567.686   69.895  362.749  115.406   35.619   2.2100   28.105   4.6244 7.513374 5.125312 
1 1 1    1   19   32 o   15.129   2.9621  106.594   38.367  106.594   38.367   0.0000   0.0000   15.129   2.9621  ?   ?       ?      ? 
1 1 1    1   19   33 o   47.517   3.2589  1023.73  137.499  1023.73  137.499   0.0000   0.0000   47.517   3.2589  ?   ?       ?      ? 
1 1 1    1   19   34 o   36.838   2.5384  603.631   80.492  549.409  100.358  701.417  134.772   34.697   3.2574   38.978   3.8940 -4.280979 5.076759 
1 1 1    1   19   35 o   54.480   2.4337  1356.63  107.388  1349.52  127.985  1373.54  197.392   54.601   2.6398   54.359   4.0895 0.2419586 4.867495 
1 1 1    1   19   36 o   56.231   1.8457  1434.41   92.004  1449.36  126.953  1417.86  133.521   56.576   2.5271   55.885   2.6907 0.6908798 3.691354 
1 1 1    1   20    0 o   93.312   4.7631  3903.97  392.302   0.0000   0.0000  3903.97  392.302   93.312   4.7631   93.312   4.7631 -0.000000 0.000000 
1 1 1    1   20    1 o  106.289   5.1439  5040.56  485.479  5040.56  485.479   0.0000   0.0000  106.289   5.1439  ?   ?       ?      ? 
1 1 1    1   20    2 o   14.037   2.3026   91.191   25.511   82.653   51.500   93.968   29.367   13.532   4.0044   14.541   2.2744 -1.008825 4.605224 
1 1 1    1   20    3 o  153.846   4.8628 10554.71  664.289 10554.71  664.289   0.0000   0.0000  153.846   4.8628  ?   ?       ?      ? 
1 1 1    1   20    4 o   82.358   4.4467  3022.64  325.182   0.0000   0.0000  3022.64  325.182  ?   ?    82.358   4.4467      ?      ? 
1 1 1    1   20    8 o  145.968   4.7500  9565.95  614.494 10208.99  867.407  8918.10  870.653  150.951   6.4715  140.986   6.9548 9.965012 9.499942 
1 1 1    1   20    9 f  166.962   7.5018 12530.29  1112.16 12530.29  1112.16   0.0000   0.0000  166.962   7.5018  ?   ?       ?      ? 
1 1 1    1   20   11 o   96.748   4.9373  4179.00  424.144  4179.00  424.144   0.0000   0.0000   96.748   4.9373  ?   ?       ?      ? 
1 1 1    1   20   12 o   82.989   3.2040  3076.88  235.323  2781.49  331.926  3375.39  333.676   78.960   4.7342   87.018   4.3185 -8.057533 6.407986 
1 1 1    1   20   13 o  138.997   6.4600  8657.61  797.303   0.0000   0.0000  8657.61  797.303  ?   ?   138.997   6.4600      ?      ? 
1 1 1    1   20   14 o  178.878   5.6674 14435.88  900.055 14147.66  1271.37 14725.46  1274.37  177.062   8.0865  180.693   7.9427 -3.630981 11.33485 
1 1 1    1   20   15 o  142.690   4.6763  9150.73  592.427  8974.67  836.372  9328.01  839.272  141.299   6.6662  144.081   6.5601 -2.782745 9.352671 
1 1 1    1   20   16 o  160.210   7.3125 11582.69  1040.25   0.0000   0.0000 11582.69  1040.25  ?   ?   160.210   7.3125      ?      ? 
1 1 1    1   20   17 o  121.839   4.1489  6671.77  448.791  6547.31  634.590  6796.31  634.783  120.689   5.9216  122.990   5.8126 -2.301094 8.297709 
1 1 1    1   20   18 o   57.795   2.7588  1492.01  141.575  1506.02  200.761  1478.14  199.678   58.066   3.8938   57.525   3.9092 0.5414963 5.517557 
1 1 1    1   20   19 o   90.212   3.4026  3660.98  271.779  3995.24  385.658  3331.20  383.061   94.354   4.6032   86.071   5.0122 8.282715 6.805246 
1 1 1    1   20   22 o  171.194   5.6308 13631.10  855.648 14041.38  1211.08 13222.20  1209.06  173.882   7.8439  168.506   8.0807 5.375427 11.26164 
1 1 1    1   20   23 o   91.195   3.2680  3742.23  263.908  3538.98  357.410  3985.90  391.338   88.510   4.5477   93.880   4.6946 -5.369644 6.536054 
1 1 1    1   20   24 o   73.917   2.4826  2378.38  150.843  2262.91  179.835  2652.45  277.047   71.126   2.8475   76.709   4.0675 -5.582108 4.965118 
1 1 1    1   20   25 o   34.046   2.2775  517.306   68.853  517.306   68.853   0.0000   0.0000   34.046   2.2775  ?   ?       ?      ? 
1 1 1    1   20   26 o   65.970   2.6234  2020.76  138.436  2107.72  165.580  1818.81  252.334   68.626   2.7173   63.314   4.4884 5.311829 5.246830 
1 1 1    1   20   27 o   75.427   2.6395  2561.53  163.258  2551.35  196.279  2584.38  294.092   75.421   2.9309   75.433   4.3908 -0.1171875E-01 5.279098 
1 1 1    1   20   28 o   13.298   2.6636   87.722   29.390   97.427   31.904   33.328   75.532   14.758   2.4347   11.839   4.7383 2.918466 5.327230 
1 1 1    1   20   29 o   24.409   2.7352  297.595   46.143  315.884   52.577  236.282   96.266   26.575   2.2281   22.243   4.9961 4.331699 5.470454 
1 1 1    1   20   30 o   53.828   2.2058  1268.87   94.511  1224.01  110.437  1391.63  182.693   52.273   2.3793   55.384   3.7150 -3.111202 4.411582 
1 1 1    1   20   31 o   54.899   2.1108  1361.89   99.342  1371.72  125.461  1345.36  162.654   55.276   2.5562   54.523   3.3597 0.7530327 4.221573 
1 1 1    1   20   32 o   14.828   2.1239  102.380   26.675  104.910   41.525  100.603   34.806   14.944   3.2240   14.712   2.7659 0.2318659 4.247898 
1 1 1    1   20   33 f   35.907   1.6883  581.640   53.689  535.820   76.099  627.050   75.758   34.475   2.4859   37.339   2.2850 -2.863674 3.376560 
1 1 1    1   20   34 o   15.575   2.0199  111.887   27.145   90.473   37.426  135.654   39.429   13.827   3.1222   17.322   2.5634 -3.495333 4.039724 
1 1 1    1   20   35 o   44.570   1.7882  900.544   70.597  826.606   99.525  975.426  100.158   42.693   2.6254   46.448   2.4285 -3.754757 3.576310 
1 1 1    1   20   36 o   27.254   1.7812  336.782   43.099  334.187   60.280  339.496   61.644   27.151   2.5003   27.358   2.5376 -0.2063179 3.562492 
1 1 1    1   21    0 o  214.367   9.3935 20712.52  1780.20   0.0000   0.0000 20712.52  1780.20  214.367   9.3935  214.367   9.3935 -0.000000 0.000000 
1 1 1    1   21    1 o  158.405   5.0420 11274.93  707.820 10456.39  999.263 12099.20  1002.76  152.568   7.3762  164.241   6.8759 -11.67366 10.08397 
1 1 1    1   21    2 o  137.297   6.2862  8441.23  766.367  8441.23  766.367   0.0000   0.0000  137.297   6.2862  ?   ?       ?      ? 
1 1 1    1   21    3 o  226.266   9.8666 23214.84  1982.31 23214.84  1982.31   0.0000   0.0000  226.266   9.8666  ?   ?       ?      ? 
1 1 1    1   21    4 o  185.111   8.1587 15436.11  1341.04 15436.11  1341.04   0.0000   0.0000  185.111   8.1587  ?   ?       ?      ? 
1 1 1    1   21    5 o  213.813   6.6877 20723.90  1267.65 21969.17  1788.24 19466.05  1797.26  220.415   9.1369  207.210   9.7682 13.20576 13.37535 
1 1 1    1   21    6 o  128.934   4.2556  7442.11  486.747  7030.16  684.691  7863.02  692.097  125.302   6.1539  132.565   5.8797 -7.263512 8.511239 
1 1 1    1   21    7 o   97.539   4.9002  4247.40  424.400  4247.40  424.400   0.0000   0.0000   97.539   4.9002  ?   ?       ?      ? 
1 1 1    1   21    9 o  104.463   5.1818  4873.37  480.654  4873.37  480.654   0.0000   0.0000  104.463   5.1818  ?   ?       ?      ? 
1 1 1    1   21   10 o  191.340   8.4863 16508.30  1441.81 16508.30  1441.81   0.0000   0.0000  191.340   8.4863  ?   ?       ?      ? 
1 1 1    1   21   11 o   26.623   2.2703  296.034   50.201  370.584   92.331  264.747   59.815   28.847   3.6046   24.398   2.7610 4.449562 4.540524 
1 1 1    1   21   12 o   75.587   4.2888  2548.66  287.850   0.0000   0.0000  2548.66  287.850  ?   ?    75.587   4.2888      ?      ? 
1 1 1    1   21   13 o  129.509   6.1104  7525.43  702.679  7525.43  702.679   0.0000   0.0000  129.509   6.1104  ?   ?       ?      ? 
1 1 1    1   21   14 o  112.731   5.5055  5694.31  551.093  5694.31  551.093   0.0000   0.0000  112.731   5.5055  ?   ?       ?      ? 
1 1 1    1   21   15 o  168.814   7.6540 12910.38  1147.32 12910.38  1147.32   0.0000   0.0000  168.814   7.6540  ?   ?       ?      ? 
1 1 1    1   21   16 o   46.013   2.2176  948.000   90.001  1070.69  127.046  824.398  127.516   49.028   2.9183   42.999   3.3398 6.028824 4.435176 
1 1 1    1   21   17 o   57.843   2.6484  1493.73  135.554  1516.13  200.863  1475.00  183.691   58.226   3.8851   57.460   3.6003 0.7658806 5.296763 
1 1 1    1   21   20 o   29.166   2.5946  379.389   67.193   0.0000   0.0000  379.389   67.193  ?   ?    29.166   2.5946      ?      ? 
1 1 1    1   21   21 o   60.240   2.7333  1625.02  145.986  1730.20  213.335  1532.39  200.202   62.067   3.8710   58.413   3.8599 3.653690 5.466527 
1 1 1    1   21   22 o   68.549   2.8832  2116.51  175.447  2185.44  249.309  2048.89  246.946   69.666   4.0302   67.432   4.1243 2.233818 5.766489 
1 1 1    1   21   23 o   46.866   2.1409  938.079   77.401  1076.68  158.884  894.951   88.629   48.939   3.6563   44.793   2.2283 4.146038 4.281797 
1 1 1    1   21   24 o   33.490   2.0034  500.035   59.578   0.0000   0.0000  500.035   59.578  ?   ?    33.490   2.0034      ?      ? 
1 1 1    1   21   25 o   43.968   1.6796  863.789   65.552  887.854   92.613  839.629   92.795   44.586   2.3393   43.350   2.4107 1.235775 3.359184 
1 1 1    1   21   26 f   59.102   1.8391  1563.36   96.512  1563.57  136.701  1563.15  136.277   59.105   2.6047   59.099   2.5969 0.6595612E-02 3.678108 
1 1 1    1   21   27 o   36.876   1.6529  608.143   54.014  659.129   77.086  558.965   75.707   38.403   2.2606   35.349   2.4120 3.054298 3.305758 
1 1 1    1   21   28 o   76.509   2.0610  2633.76  139.820  2801.45  198.301  2467.97  197.174   78.961   2.8283   74.057   2.9985 4.903313 4.121915 
1 1 1    1   21   29 o   29.991   1.7005  410.373   41.882  423.352   50.872  383.070   73.784   30.795   1.8604   29.187   2.8470 1.608391 3.400984 
1 1 1    1   21   30 o   82.811   3.0181  3142.01  221.597  2948.20  313.237  3336.19  313.535   80.174   4.4000   85.448   4.1324 -5.274010 6.036285 
1 1 1    1   21   31 o   24.785   1.7970  274.786   39.023  284.598   60.755  267.895   50.914   25.137   2.7220   24.433   2.3468 0.7039223 3.593988 
1 1 1    1   21   32 o   12.951   2.0258   78.830   22.683   76.309   32.016   81.370   32.141   12.736   2.8966   13.167   2.8330 -0.4314995 4.051689 
1 1 1    1   21   33 o   65.363   1.9773  1938.00  114.755  1954.37  163.201  1922.00  161.391   65.634   2.8003   65.092   2.7923 0.5418091 3.954632 
1 1 1    1   21   34 o   37.385   1.7368  632.435   57.613  604.158   81.421  660.789   81.532   36.533   2.5100   38.238   2.4013 -1.705002 3.473665 
1 1 1    1   21   35 o   32.276   1.7501  472.359   49.983  424.102   70.117  522.218   71.271   30.570   2.5831   33.983   2.3619 -3.412848 3.500180 
1 1 1    1   22    2 o  102.999   3.5345  4723.48  323.258  4723.48  323.258   0.0000   0.0000  102.999   3.5345  ?   ?       ?      ? 
1 1 1    1   22    3 o  169.573   7.5473 12930.78  1136.41 12930.78  1136.41   0.0000   0.0000  169.573   7.5473  ?   ?       ?      ? 
1 1 1    1   22    4 o  195.718   8.6650 17288.68  1505.85   0.0000   0.0000 17288.68  1505.85  ?   ?   195.718   8.6650      ?      ? 
1 1 1    1   22    5 o   73.529   2.5888  2421.95  157.408  2448.15  191.149  2366.75  277.449   74.190   2.9016   72.868   4.2881 1.322128 5.177539 
1 1 1    1   22    6 o  163.511   5.2439 12031.79  759.662 12888.46  1070.97 11164.30  1077.71  169.455   7.1177  157.568   7.7028 11.88747 10.48782 
1 1 1    1   22    7 o  181.971   5.7416 14925.38  927.163 15476.29  1308.91 14370.59  1313.51  185.397   7.9510  178.545   8.2852 6.852509 11.48316 
1 1 1    1   22    8 o   96.794   4.9186  4183.61  422.737  4183.61  422.737   0.0000   0.0000   96.794   4.9186  ?   ?       ?      ? 
1 1 1    1   22    9 o   82.494   4.5948  3037.77  336.574  3037.77  336.574   0.0000   0.0000   82.494   4.5948  ?   ?       ?      ? 
1 1 1    1   22   10 o   27.874   1.7877  345.788   44.214  358.172   62.226  333.160   62.835   28.379   2.4694   27.368   2.5856 1.011049 3.575375 
1 1 1    1   22   11 o  200.151   8.9032 18198.88  1582.29 18198.88  1582.29   0.0000   0.0000  200.151   8.9032  ?   ?       ?      ? 
1 1 1    1   22   12 o  159.545   7.2690 11491.07  1029.77 11491.07  1029.77   0.0000   0.0000  159.545   7.2690  ?   ?       ?      ? 
1 1 1    1   22   13 o   74.851   4.2978  2503.81  285.644  2503.81  285.644   0.0000   0.0000   74.851   4.2978  ?   ?       ?      ? 
1 1 1    1   22   14 o   57.232   2.6277  1454.72  133.199  1577.60  196.796  1350.83  180.944   59.450   3.7280   55.014   3.7041 4.436604 5.255351 
1 1 1    1   22   15 o   90.142   3.4129  3662.02  271.081  3130.21  381.674  4203.38  385.081   83.442   5.1513   96.842   4.4782 -13.39902 6.825746 
1 1 1    1   22   18 o   25.076   2.8106  286.305   61.012  313.847   86.545  259.093   86.026   26.476   3.6813   23.676   4.2480 2.799738 5.621167 
1 1 1    1   22   19 o   13.353   2.9081   72.254   42.457   12.815   60.685  129.243   59.421   10.073   4.1655   16.633   4.0591 -6.559608 5.816171 
1 1 1    1   22   20 o   73.415   3.1160  2431.10  203.124  2450.73  288.525  2411.82  286.012   73.708   4.4084   73.122   4.4051 0.5866928 6.232083 
1 1 1    1   22   21 o   14.671   3.6241   87.820   58.108   87.962   83.105   87.684   81.279   14.710   5.1528   14.632   5.0975 0.7755470E-01 7.248185 
1 1 1    1   22   22 o   44.641   2.8049  898.003  111.159  923.062  158.017  873.455  156.401   45.264   3.9316   44.019   4.0014 1.244556 5.609717 
1 1 1    1   22   23 o   50.474   2.8224  1151.09  126.313  1227.62  179.355  1075.78  177.922   52.165   3.8721   48.784   4.1074 3.380966 5.644831 
1 1 1    1   22   24 o   70.686   2.3936  2251.37  144.074  2229.85  239.816  2263.52  180.221   70.292   3.8423   71.080   2.8555 -0.7874374 4.787127 
1 1 1    1   22   25 o   9.6203   1.7526   44.526   15.309   54.171   19.791   30.159   24.155   10.831   2.1338   8.4098   2.7808 2.420903 3.505112 
1 1 1    1   22   26 o   55.218   2.1433  1381.66  101.315  1414.14  128.250  1327.74  165.243   56.185   2.5707   54.252   3.4302 1.932476 4.286610 
1 1 1    1   22   27 o   55.433   1.7766  1386.54   86.834  1262.62  126.564  1496.73  119.355   53.039   2.6874   57.826   2.3245 -4.787136 3.553224 
1 1 1    1   22   28 o   27.471   2.0283  340.012   49.371  315.875   69.999  363.905   69.645   26.486   2.9764   28.457   2.7563 -1.970825 4.056620 
1 1 1    1   22   29 o   43.359   1.9504  847.861   73.138  835.136  117.046  856.012   93.679   43.026   3.0637   43.692   2.4147 -0.6659050 3.900875 
1 1 1    1   22   30 o   32.009   1.6660  460.853   47.178  415.616   66.679  506.201   66.760   30.415   2.4690   33.602   2.2375 -3.186722 3.332012 
1 1 1    1   22   31 o   37.674   1.6723  638.870   55.925  627.717   79.603  649.740   78.588   37.342   2.4008   38.006   2.3287 -0.6648865 3.344628 
1 1 1    1   22   32 o   42.817   1.7226  828.147   65.432  793.547   93.011  862.048   92.067   41.913   2.4992   43.722   2.3715 -1.808979 3.445286 
1 1 1    1   22   33 o   72.566   2.0952  2403.44  134.857  2286.48  191.230  2519.15  190.208   70.755   3.0438   74.377   2.8801 -3.621574 4.190388 
1 1 1    1   22   34 o   25.019   1.7685  284.084   39.173  259.260   55.342  309.009   55.456   23.900   2.6078   26.138   2.3894 -2.238365 3.536929 
1 1 1    1   23    0 o  311.429   13.504 44234.45  3718.30   0.0000   0.0000 44234.45  3718.30  311.429   13.504  311.429   13.504 -0.000000 0.000000 
1 1 1    1   23    2 o   98.104   4.9633  4298.55  432.357   0.0000   0.0000  4298.55  432.357  ?   ?    98.104   4.9633      ?      ? 
1 1 1    1   23    5 f  189.214   5.1806 16187.91  816.170 16314.27  997.161 15931.42  1420.62  190.812   5.8854  187.617   8.5275 3.195511 10.36129 
1 1 1    1   23    6 o  122.847   4.1848  6793.57  453.981  7556.62  639.219  6016.96  644.872  129.910   5.5414  115.785   6.2724 14.12514 8.369641 
1 1 1    1   23    7 o   94.040   3.4227  3952.61  285.671  3794.71  401.789  4114.04  406.246   92.131   4.9114   95.948   4.7683 -3.817314 6.845381 
1 1 1    1   23    8 o  142.462   4.6655  9130.82  589.964  9391.16  833.238  8869.10  835.435  144.529   6.4928  140.397   6.7015 4.131866 9.330918 
1 1 1    1   23    9 o   31.173   2.7043  438.578   73.403  539.391  104.130  339.001  103.489   34.792   3.3706   27.554   4.2299 7.238657 5.408580 
1 1 1    1   23   10 o  132.012   4.3991  7843.10  515.546  8022.53  728.823  7663.40  729.361  133.544   6.1463  130.479   6.2953 3.065140 8.798153 
1 1 1    1   23   11 o  164.711   7.4984 12298.81  1096.67 12298.81  1096.67   0.0000   0.0000  164.711   7.4984  ?   ?       ?      ? 
1 1 1    1   23   12 o  144.678   6.7188  9466.69  863.141  9466.69  863.141   0.0000   0.0000  144.678   6.7188  ?   ?       ?      ? 
1 1 1    1   23   13 o  129.572   6.1624  7594.47  708.998  7594.47  708.998   0.0000   0.0000  129.572   6.1624  ?   ?       ?      ? 
1 1 1    1   23   16 o   99.890   3.7476  4499.72  332.048  4633.27  483.215  4380.25  457.049  101.269   5.3738   98.511   5.2251 2.757439 7.495251 
1 1 1    1   23   17 o   45.403   2.4183  920.558   96.138  908.582  125.541  937.540  149.493   45.077   3.1365   45.729   3.6817 -0.6513901 4.836562 
1 1 1    1   23   18 o   25.573   3.3368  301.795   73.798  346.094  104.724  258.096  104.012   27.721   4.2546   23.426   5.1414 4.294647 6.673503 
1 1 1    1   23   19 o   10.148   3.1093 -10.7627   52.087 -28.6850   74.694   6.2023   72.672   9.6451   4.3005   10.650   4.4917 -1.005205 6.218511 
1 1 1    1   23   20 o  108.612   3.9143  5387.73  377.492  5381.74  535.019  5393.66  532.697  108.544   5.5511  108.681   5.5200 -0.1371307 7.828503 
1 1 1    1   23   21 o   29.829   2.6106  419.101   60.830  359.863  113.625  442.900   72.020   28.179   4.5412   31.479   2.5766 -3.300632 5.221180 
1 1 1    1   23   22 o   47.219   2.8199  1007.58  118.159  972.253  167.664  1042.44  166.547   46.380   4.0712   48.059   3.9028 -1.679436 5.639753 
1 1 1    1   23   23 o   48.586   2.8401  1069.84  121.959  1196.02  173.529  946.677  171.442   51.470   3.7969   45.701   4.2248 5.768669 5.680246 
1 1 1    1   23   24 o   23.003   3.5084  250.924   69.606  226.602   98.618  275.069   98.257   21.828   5.1681   24.178   4.7462 -2.349995 7.016810 
1 1 1    1   23   25 o   54.289   2.5766  1320.97  124.206   0.0000   0.0000  1320.97  124.206  ?   ?    54.289   2.5766      ?      ? 
1 1 1    1   23   26 o   37.265   2.9809  624.872   98.635   0.0000   0.0000  624.872   98.635  ?   ?    37.265   2.9809      ?      ? 
1 1 1    1   23   27 o   25.595   2.8874  294.826   65.621   0.0000   0.0000  294.826   65.621  ?   ?    25.595   2.8874      ?      ? 
1 1 1    1   23   28 f   59.689   2.5256  1627.87  121.037  1590.17  224.009  1643.42  143.842   58.913   4.2822   60.464   2.6792 -1.550812 5.051276 
1 1 1    1   23   29 o   39.943   2.3731  720.576   73.792  731.442  144.835  716.766   85.757   39.936   4.0843   39.950   2.4175 -0.1387024E-01 4.746163 
1 1 1    1   23   30 o   51.623   2.4220  1229.40   95.739  1192.12  190.106  1242.06  110.817   50.718   4.2213   52.529   2.3759 -1.810818 4.843997 
1 1 1    1   23   31 o   27.102   1.6855  331.451   40.514  312.407   57.151  350.690   57.442   26.308   2.4466   27.896   2.3190 -1.588642 3.370959 
1 1 1    1   23   32 o   17.919   1.8878  148.831   28.961  124.518   41.249  172.467   40.671   16.294   2.9601   19.544   2.3436 -3.250256 3.775550 
1 1 1    1   23   33 o   28.212   1.6950  360.244   42.411  340.086   59.943  380.449   60.013   27.406   2.4632   29.017   2.3292 -1.610697 3.390092 
1 1 1    1   24    0 o   48.073   2.5422  1043.39  106.910  961.149  148.178  1132.68  154.402   46.047   3.6780   50.099   3.5105 -0.000000 0.000000 
1 1 1    1   24    1 o  212.973   6.6256 20686.88  1251.31 19431.68  1764.74 21956.08  1774.55  206.314   9.6331  219.632   9.0993 -13.31757 13.25119 
1 1 1    1   24    2 o   58.281   2.4986  1515.46  129.159  1582.85  181.538  1446.38  183.798   59.601   3.4303   56.961   3.6339 2.639900 4.997221 
1 1 1    1   24    3 o   41.756   1.8454  766.196   67.639  716.815   88.118  837.024  105.532   40.143   2.4721   43.369   2.7404 -3.226078 3.690701 
1 1 1    1   24    4 o   32.735   2.4074  476.633   69.974  476.633   69.974   0.0000   0.0000   32.735   2.4074  ?   ?       ?      ? 
1 1 1    1   24    5 o   81.073   3.1211  2937.26  224.200  2687.40  313.569  3198.58  320.683   77.529   4.5550   84.618   4.2681 -7.088852 6.242112 
1 1 1    1   24    6 o  111.477   3.8900  5595.00  383.413  6142.68  539.756  5037.18  544.734  117.066   5.1926  105.887   5.7937 11.17928 7.780093 
1 1 1    1   24    7 o  115.567   5.5824  5998.11  572.852  5998.11  572.852   0.0000   0.0000  115.567   5.5824  ?   ?       ?      ? 
1 1 1    1   24    8 o   50.179   2.6300  1123.87  117.148  1087.04  164.949  1161.34  166.405   49.346   3.7645   51.012   3.6738 -1.665218 5.260062 
1 1 1    1   24    9 o  111.562   3.8767  5598.08  383.932  5446.74  542.464  5749.97  543.461  110.033   5.5522  113.092   5.4119 -3.058372 7.753416 
1 1 1    1   24   10 o   95.371   3.4912  4086.90  295.651  4078.06  417.773  4095.77  418.454   95.268   4.9387   95.475   4.9360 -0.2072754 6.982424 
1 1 1    1   24   11 o   80.138   4.4716  2880.99  318.188   0.0000   0.0000  2880.99  318.188  ?   ?    80.138   4.4716      ?      ? 
1 1 1    1   24   14 o   20.746   3.0458  200.822   54.272  218.767   76.316  182.459   77.197   21.733   4.1050   19.759   4.5006 1.974438 6.091512 
1 1 1    1   24   15 o   70.126   2.9818  2212.49  185.623  2252.26  261.224  2171.93  263.816   70.776   4.1566   69.477   4.2764 1.299110 5.963640 
1 1 1    1   24   16 o   13.515   3.5826   61.558   58.410   77.328   82.999   46.085   82.216   14.222   5.1321   12.808   5.0000 1.413797 7.165102 
1 1 1    1   24   17 o   71.705   3.0952  2321.05  197.057  2289.53  278.431  2352.68  278.933   71.211   4.4034   72.200   4.3509 -0.9897079 6.190307 
1 1 1    1   24   18 o   59.251   2.9123  1583.20  153.211  1601.58  216.718  1564.82  216.627   59.600   4.0951   58.902   4.1419 0.6983414 5.824543 
1 1 1    1   24   19 o   87.941   3.4833  3523.88  271.175  3780.81  380.130  3257.63  386.960   91.309   4.6885   84.572   5.1529 6.736839 6.966663 
1 1 1    1   24   20 o   75.653   3.2003  2602.04  214.443  2402.96  304.088  2798.99  302.454   72.701   4.7106   78.605   4.3333 -5.904442 6.400571 
1 1 1    1   24   21 o   82.485   3.3369  3098.81  243.801  3358.36  345.962  2842.76  343.624   85.998   4.5306   78.972   4.9003 7.025978 6.673803 
1 1 1    1   24   22 o   21.127   3.6194  213.014   67.613  177.151   96.363  247.791   94.892   19.351   5.4020   22.904   4.8186 -3.552969 7.238776 
1 1 1    1   24   23 o   47.490   2.8506  1022.50  120.091  1075.27  170.143  970.104  169.527   48.735   3.9317   46.245   4.1285 2.490459 5.701141 
1 1 1    1   24   24 f   52.097   4.0670  1234.57  188.137  1234.57  188.137   0.0000   0.0000   52.097   4.0670  ?   ?       ?      ? 
1 1 1    1   24   25 o   40.899   2.1849  754.279   79.242  795.922  111.792  712.229  112.339   42.053   2.9939   39.745   3.1832 2.307472 4.369871 
1 1 1    1   24   26 o   31.076   1.7265  433.645   47.557  407.429   67.582  459.361   66.935   30.133   2.5258   32.018   2.3543 -1.884985 3.452911 
1 1 1    1   24   27 o   23.856   1.9884  255.884   41.331  254.242   53.466  258.323   65.154   23.793   2.5307   23.920   3.0676 -0.1262627 3.976765 
1 1 1    1   24   28 o   61.645   2.5721  1739.95  127.608  1712.85  235.552  1751.21  151.816   60.957   4.3519   62.332   2.7430 -1.375149 5.144184 
1 1 1    1   24   29 o   23.974   2.8133  265.553   48.461  277.249  102.630  262.197   54.976   23.849   5.0059   24.099   2.5691 -0.2501450 5.626652 
1 1 1    1   24   30 o   14.949   2.7624  127.276   38.865   0.0007   89.258  157.052   43.172   11.266   4.8697   18.632   2.6094 -7.366124 5.524813 
1 1 1    1   24   31 o   10.727   2.8816   41.432   29.380   22.361   82.077   44.234   31.465   11.547   4.8153   9.9078   3.1665 1.639056 5.763102 
1 1 1    1   24   32 o   20.374   2.9275  230.659   35.608  150.036   96.911  243.242   38.286   17.472   5.5543   23.276   1.8524 -5.803467 5.855054 
1 1 1    1   25    0 o   9.6520   2.8545   56.468   21.339   57.689   23.030   49.059   56.735   10.375   2.8897   8.9289   4.9237 -0.000000 0.000000 
1 1 1    1   25    1 o   64.396   1.8963  1847.13  108.333  1864.96  150.432  1827.93  156.138   64.723   2.6176   64.069   2.7446 0.6545486 3.792684 
1 1 1    1   25    2 o   76.157   2.7227  2663.20  169.112  2786.65  205.124  2401.24  298.811   79.087   2.9210   73.227   4.5956 5.860382 5.445318 
1 1 1    1   25    3 o   86.119   3.2276  3321.64  246.759  3310.86  345.047  3332.92  353.030   85.984   4.5193   86.255   4.6094 -0.2709808 6.455299 
1 1 1    1   25    4 o   73.641   2.5899  2429.98  157.657  2443.67  191.166  2400.86  278.767   74.049   2.9074   73.234   4.2869 0.8148041 5.179845 
1 1 1    1   25    5 o  114.149   3.8533  5826.53  390.564  5826.53  390.564   0.0000   0.0000  114.149   3.8533  ?   ?       ?      ? 
1 1 1    1   25    6 o  110.912   3.8616  5547.63  380.042  5747.99  535.284  5343.98  539.664  112.970   5.3362  108.854   5.5833 4.116043 7.723289 
1 1 1    1   25    7 o   84.036   3.1755  3168.54  236.767  3173.23  328.619  3163.49  341.427   84.118   4.3997   83.954   4.5801 0.1642914 6.350917 
1 1 1    1   25    8 o   77.520   4.3767  2694.94  301.263   0.0000   0.0000  2694.94  301.263  ?   ?    77.520   4.3767      ?      ? 
1 1 1    1   25   11 o   61.376   3.9510  1688.67  215.324  1688.67  215.324   0.0000   0.0000   61.376   3.9510  ?   ?       ?      ? 
1 1 1    1   25   12 o  112.704   3.9613  5768.08  396.080  6021.89  559.064  5512.31  561.226  115.255   5.4628  110.153   5.7379 5.101585 7.922532 
1 1 1    1   25   13 o  117.159   5.7778  6249.02  601.065  6249.02  601.065   0.0000   0.0000  117.159   5.7778  ?   ?       ?      ? 
1 1 1    1   25   14 o   57.776   2.8928  1505.60  148.030  1614.12  208.162  1394.57  210.550   59.921   3.9124   55.632   4.2623 4.288666 5.785675 
1 1 1    1   25   15 o   26.487   3.2967  324.136   75.176  270.154  105.615  379.574  107.030   23.956   5.1204   29.019   4.1538 -5.062950 6.593351 
1 1 1    1   25   16 o   92.844   3.5375  3918.94  291.354  4095.99  411.035  3740.16  413.047   95.007   4.8723   90.680   5.1298 4.326851 7.074928 
1 1 1    1   25   17 o   20.803   3.6026  204.594   67.643  272.753   96.330  138.293   95.008   24.145   4.6619   17.460   5.4938 6.685165 7.205215 
1 1 1    1   25   18 o   26.743   2.7536  333.874   55.319  313.590  106.977  341.278   64.631   25.864   4.8360   27.623   2.6350 -1.759085 5.507265 
1 1 1    1   25   19 o  104.796   3.8451  5033.80  357.765  5119.25  506.648  4948.81  505.266  105.707   5.3978  103.885   5.4775 1.822342 7.690225 
1 1 1    1   25   20 o   62.148   2.9753  1751.00  164.176  1738.40  233.140  1763.40  231.233   61.916   4.2406   62.380   4.1746 -0.4637032 5.950642 
1 1 1    1   25   21 o  108.484   3.9610  5423.36  381.308  5217.37  540.114  5628.03  538.393  106.346   5.7198  110.622   5.4811 -4.276115 7.922038 
1 1 1    1   25   22 f   57.200   4.1580  1488.31  211.186  1488.31  211.186   0.0000   0.0000   57.200   4.1580  ?   ?       ?      ? 
1 1 1    1   25   24 o   16.536   2.6104  175.549   36.690  215.613   40.592  -3.2691   85.758   21.962   2.0815   11.110   4.7879 10.85183 5.220765 
1 1 1    1   25   25 o   23.005   2.8960  249.852   48.451  253.356   55.375  238.408  100.065   23.751   2.6257   22.260   5.1627 1.490213 5.792064 
1 1 1    1   25   26 o   66.467   2.3842  2015.48  134.916  1959.25  223.380  2047.77  169.280   65.527   3.8392   67.408   2.8282 -1.881767 4.768454 
1 1 1    1   25   27 o   33.062   1.9739  499.445   56.444  523.710   73.144  463.723   88.747   34.135   2.4132   31.989   3.1244 2.146179 3.947865 
1 1 1    1   25   28 o   22.823   1.6017  230.570   31.667  251.954   51.636  217.678   40.092   23.629   2.4610   22.018   2.0507 1.611652 3.203444 
1 1 1    1   25   29 o   14.153   2.2551   94.687   27.528   93.100   36.887   96.681   41.355   14.042   3.0460   14.264   3.3262 -0.2222071 4.510207 
1 1 1    1   25   30 o   24.066   1.7874  262.882   38.088  243.192   54.253  282.018   53.485   23.154   2.6388   24.978   2.4115 -1.823679 3.574716 
1 1 1    1   25   31 o   20.650   1.8021  193.464   33.031  198.803   46.623  188.083   46.803   20.943   2.5071   20.357   2.5893 0.5863895 3.604145 
1 1 1    1   26    0 o   81.016   3.1534  2964.64  224.520  3162.62  313.410  2755.93  321.796   83.885   4.2323   78.148   4.6758 -0.000000 0.000000 
1 1 1    1   26    1 o   52.112   1.7594  1210.94   81.275  1184.68  117.678  1234.89  112.386   51.566   2.5701   52.658   2.4036 -1.092880 3.518898 
1 1 1    1   26    2 o   34.168   1.4879  521.984   44.865  585.595   63.222  457.454   63.677   36.281   1.9625   32.056   2.2371 4.224133 2.975884 
1 1 1    1   26    3 o   48.805   2.1887  1084.36   82.879  1108.19   96.727  1018.58  160.744   49.896   2.1832   47.713   3.7941 2.183380 4.377413 
1 1 1    1   26    4 f   76.816   3.0859  2664.10  209.013  2953.35  291.270  2357.03  300.105   81.199   4.0398   72.433   4.6661 8.766151 6.171893 
1 1 1    1   26    5 o   43.222   2.1503  867.059   73.243  910.923   86.930  759.729  135.981   45.237   2.1642   41.208   3.7163 4.029408 4.300557 
1 1 1    1   26    6 o   53.194   3.5506  1265.49  167.706  1265.49  167.706   0.0000   0.0000   53.194   3.5506  ?   ?       ?      ? 
1 1 1    1   26    7 o  105.563   5.1672  5030.30  484.343  5030.30  484.343   0.0000   0.0000  105.563   5.1672  ?   ?       ?      ? 
1 1 1    1   26    8 o  107.466   5.7540  5243.63  549.073  5243.63  549.073   0.0000   0.0000  107.466   5.7540  ?   ?       ?      ? 
1 1 1    1   26    9 o   94.428   2.8197  3829.39  225.185  3469.38  273.869  4580.78  395.656   88.002   3.5048  100.854   4.4181 -12.85218 5.639452 
1 1 1    1   26   10 o   67.083   2.4275  1973.34  135.917  1895.39  164.544  2140.75  241.144   65.136   2.8450   69.029   3.9342 -3.892883 4.855094 
1 1 1    1   26   11 o   95.194   3.6365  4110.34  307.016  4114.57  424.198  4105.69  444.916   95.295   5.0132   95.092   5.2692 0.2029877 7.273017 
1 1 1    1   26   12 o   49.276   2.7990  1092.71  122.464  1084.37  172.610  1101.16  173.777   49.086   3.9602   49.466   3.9564 -0.3793106 5.597921 
1 1 1    1   26   13 o   79.798   3.2245  2880.79  228.155  2685.50  320.011  3082.67  325.376   77.008   4.6800   82.588   4.4369 -5.580200 6.448937 
1 1 1    1   26   14 o   34.182   1.9703  522.999   59.695  485.247   84.162  561.219   84.682   32.932   2.8782   35.433   2.6915 -2.501484 3.940581 
1 1 1    1   26   15 o  108.555   4.0743  5389.89  392.170  5696.60  573.323  5120.19  537.622  111.430   5.7944  105.681   5.7292 5.749687 8.148596 
1 1 1    1   26   16 o   58.015   2.9281  1526.61  150.203  1677.76  211.781  1373.62  213.064   60.970   3.9118   55.060   4.3580 5.910378 5.856168 
1 1 1    1   26   17 o   83.253   3.3419  3153.14  246.918  3028.69  348.297  3278.88  350.100   81.566   4.8090   84.940   4.6419 -3.373871 6.683862 
1 1 1    1   26   18 o   79.228   3.2483  2855.92  228.490  2911.85  325.458  2801.57  320.858   79.998   4.5818   78.458   4.6056 1.539513 6.496502 
1 1 1    1   26   19 o   45.026   2.8663  920.111  114.148  831.344  161.901  1007.85  160.962   42.816   4.2585   47.236   3.8376 -4.419903 5.732584 
1 1 1    1   26   22 o   21.353   1.9747  205.036   37.408  211.226   52.376  198.591   53.445   21.689   2.7196   21.018   2.8638 0.6715641 3.949398 
1 1 1    1   26   23 o   10.627   2.8017   42.035   28.466   46.806   30.567   10.865   78.131   10.166   3.1026   11.089   4.6659 -0.9228601 5.603340 
1 1 1    1   26   24 o   90.114   3.5703  3767.30  285.569  3888.79  404.202  3646.23  403.509   91.626   4.9681   88.602   5.1289 3.024429 7.140602 
1 1 1    1   26   25 o   39.191   2.9786  710.531  102.271  843.289  145.107  579.494  144.163   42.977   3.8025   35.405   4.5857 7.571819 5.957156 
1 1 1    1   26   26 o   77.904   2.6055  2767.91  172.248  2819.91  290.505  2739.73  213.904   78.118   4.1881   77.691   3.1007 0.4270248 5.211025 
1 1 1    1   26   27 f   25.511   1.8370  294.954   41.529  276.222   59.104  313.220   58.365   24.692   2.6958   26.331   2.4963 -1.639355 3.674072 
1 1 1    1   26   28 o   35.812   1.9901  575.414   61.886  550.404   78.890  615.429   99.787   34.885   2.5468   36.740   3.0588 -1.854321 3.980276 
1 1 1    1   26   29 o   43.121   1.7936  842.564   68.628  812.514   97.496  872.076   96.619   42.339   2.5934   43.902   2.4785 -1.563419 3.587266 
1 1 1    1   26   30 f   10.086   2.3166   31.592   26.643  -3.4708   34.477   83.579   41.981   6.9576   3.0169   13.214   3.5162 -6.256018 4.633112 
1 1 1    1   27    0 o   22.503   2.4391  252.499   39.471  271.132   47.869  212.921   69.766   24.383   2.2554   20.624   4.3254 -0.000000 0.000000 
1 1 1    1   27    1 o   24.978   1.7657  278.922   39.023  305.625   55.158  252.162   55.217   26.184   2.3724   23.773   2.6158 2.410618 3.531388 
1 1 1    1   27    2 o   34.929   1.6625  545.262   49.747  538.517   81.661  549.242   62.732   34.738   2.6474   35.120   2.0116 -0.3822212 3.324952 
1 1 1    1   27    3 o   27.604   2.1238  344.319   48.855  329.461   84.335  351.824   59.937   27.117   3.5025   28.090   2.4030 -0.9726887 4.247585 
1 1 1    1   27    4 o   77.836   4.3711  2728.57  302.101  2728.57  302.101   0.0000   0.0000   77.836   4.3711  ?   ?       ?      ? 
1 1 1    1   27    5 o   54.218   3.6134  1318.28  173.961  1318.28  173.961   0.0000   0.0000   54.218   3.6134  ?   ?       ?      ? 
1 1 1    1   27    6 o   78.266   3.0517  2739.76  212.076  2739.76  212.076   0.0000   0.0000   78.266   3.0517  ?   ?       ?      ? 
1 1 1    1   27    7 o   46.155   2.2141  988.730   78.018  1025.83   90.730  883.457  152.833   47.978   2.1297   44.332   3.8825 3.645992 4.428246 
1 1 1    1   27    8 o   22.392   2.2661  208.570   42.971  174.925   52.056  280.531   76.130   19.775   2.9647   25.010   3.4281 -5.235855 4.532228 
1 1 1    1   27    9 o   40.817   2.4807  743.738   89.908  743.738   89.908   0.0000   0.0000   40.817   2.4807  ?   ?       ?      ? 
1 1 1    1   27   10 o   46.733   2.1362  827.549   81.497  555.955   96.205  1517.75  153.365   35.233   3.0751   58.233   2.9660 -22.99920 4.272396 
1 1 1    1   27   11 o   60.818   2.2903  1572.84  113.635  1454.26  133.986  1876.71  214.478   57.044   2.6452   64.591   3.7396 -7.546711 4.580594 
1 1 1    1   27   12 o   54.120   2.4486  1315.47  117.660  1297.88  165.237  1333.57  167.579   53.753   3.4619   54.487   3.4637 -0.7338600 4.897181 
1 1 1    1   27   13 o  138.732   4.7453  8952.17  584.509  8798.07  824.847  9107.59  828.406  137.490   6.7564  139.974   6.6651 -2.484177 9.490700 
1 1 1    1   27   14 f   18.622   3.7405  162.971   64.794  169.936   90.456  155.631   92.857   18.981   5.2091   18.264   5.3693 0.7179089 7.480960 
1 1 1    1   27   15 o   40.941   2.4968  747.024   87.783  784.040  145.257  725.728  110.179   41.665   3.9263   40.216   3.0854 1.448406 4.993540 
1 1 1    1   27   16 o   91.754   3.5996  3851.49  293.198  3951.22  420.153  3756.81  409.349   92.910   5.0928   90.598   5.0885 2.312218 7.199271 
1 1 1    1   27   17 o   31.614   2.6198  468.924   66.165  495.841   79.422  407.871  119.614   33.276   2.6879   29.952   4.4975 3.324453 5.239500 
1 1 1    1   27   20 o   38.927   2.9040  690.074  100.285  729.082  142.771  652.085  140.895   40.034   4.0163   37.820   4.1956 2.214382 5.808052 
1 1 1    1   27   21 o   19.524   3.7575  183.054   67.012  168.707   95.486  196.978   94.068   18.806   5.4209   20.242   5.2046 -1.435759 7.514944 
1 1 1    1   27   22 o   11.032   3.2859   10.244   54.913   5.1003   78.558   15.159   76.790   10.909   4.6388   11.155   4.6551 -0.2457609 6.571779 
1 1 1    1   27   23 o   20.909   3.0341  223.532   46.162  239.396   52.393  168.492   97.593   23.078   2.5567   18.739   5.5032 4.339384 6.068141 
1 1 1    1   27   24 o   88.565   3.5692  3668.55  280.619  3759.44  397.310  3578.07  396.401   89.713   4.9876   87.417   5.1068 2.295464 7.138329 
1 1 1    1   27   25 o   18.656   3.0374  173.048   42.037  144.607   94.009  180.156   46.997   17.351   5.4657   19.962   2.6515 -2.610914 6.074895 
1 1 1    1   27   26 o   10.351   2.7744 -19.0398   28.931  114.230   77.718 -40.4779   31.171   15.559   4.9769   5.1436   2.4535 10.41563 5.548824 
1 1 1    1   27   27 o   40.043   2.0435  733.373   70.657  715.161  113.126  745.023   90.476   39.512   3.2244   40.575   2.5112 -1.063320 4.086964 
1 1 1    1   27   28 o   30.659   1.9451  418.043   52.180  375.946   67.175  482.083   82.853   28.787   2.6280   32.531   2.8683 -3.744791 3.890191 
1 1 1    1   28    1 o   21.058   3.9791  205.990   71.676  205.990   71.676   0.0000   0.0000   21.058   3.9791  ?   ?       ?      ? 
1 1 1    1   28    2 f   86.714   2.8006  3389.87  205.355  3400.26  254.600  3370.53  347.397   87.091   3.2923   86.337   4.5315 0.7534637 5.601224 
1 1 1    1   28    3 o   37.555   1.8131  631.175   60.086  642.056   81.008  617.867   89.587   37.929   2.4053   37.181   2.7135 0.7477951 3.626110 
1 1 1    1   28    4 o   8.1846   1.8797   30.640   15.834   39.150   18.096   2.8440   32.705   9.1874   2.2387   7.1819   3.0203 2.005451 3.759497 
1 1 1    1   28    5 o  128.915   6.2385  7644.81  714.119   0.0000   0.0000  7644.81  714.119  ?   ?   128.915   6.2385      ?      ? 
1 1 1    1   28    6 o   84.902   2.8619  3249.21  200.362  3248.72  242.215  3250.26  356.580   85.132   3.2042   84.672   4.7428 0.4603424 5.723728 
1 1 1    1   28    7 o   49.812   2.3763  1107.52  105.106  1107.52  105.106   0.0000   0.0000   49.812   2.3763  ?   ?       ?      ? 
1 1 1    1   28    8 o   51.399   2.0923  1176.14   92.915  1154.08  117.958  1212.20  150.819   50.815   2.6143   51.982   3.2675 -1.166862 4.184618 
1 1 1    1   28    9 o   74.914   2.4777  2348.57  156.722  2000.59  189.268  3107.58  279.528   66.778   3.1920   83.050   3.7905 -16.27225 4.955491 
1 1 1    1   28   10 o   44.926   2.1128  837.868   72.121  781.684   81.649  1037.32  153.838   41.851   2.1971   48.000   3.6094 -6.148808 4.225565 
1 1 1    1   28   11 o   28.724   3.5366  371.299   90.204  371.299   90.204   0.0000   0.0000   28.724   3.5366  ?   ?       ?      ? 
1 1 1    1   28   12 o   76.268   2.5937  2538.31  165.056  2390.29  199.066  2863.94  295.257   72.992   3.0714   79.545   4.1803 -6.552826 5.187309 
1 1 1    1   28   13 o   32.395   1.8214  467.551   52.271  439.313   71.053  500.860   77.169   31.336   2.5536   33.454   2.5978 -2.118671 3.642749 
1 1 1    1   28   14 o  126.343   4.6839  7483.48  521.762  7150.14  773.545  7761.73  706.737  123.325   7.0640  129.362   6.1527 -6.037659 9.367806 
1 1 1    1   28   15 o   56.716   2.9171  1458.44  146.898  1459.02  206.481  1457.85  209.033   56.735   4.0987   56.697   4.1521 0.3789902E-01 5.834275 
1 1 1    1   28   18 o   42.431   2.8878  819.703  108.802  818.106  153.708  821.308  154.031   42.389   4.0837   42.472   4.0843 -0.8271790E-01 5.775653 
1 1 1    1   28   19 o   30.925   2.9637  444.431   79.804  496.786  107.536  380.252  119.061   33.090   3.6599   28.759   4.6624 4.331503 5.927330 
1 1 1    1   28   20 o   39.356   2.9311  708.438  102.296  673.493  145.453  742.639  143.896   38.360   4.2703   40.351   4.0161 -1.990982 5.862126 
1 1 1    1   28   21 o   50.250   4.1195  1156.35  183.806   0.0000   0.0000  1156.35  183.806  ?   ?    50.250   4.1195      ?      ? 
1 1 1    1   28   22 o   19.997   3.7809  194.490   68.643  175.736   97.856  212.658   96.315   19.067   5.4853   20.926   5.2050 -1.859465 7.561770 
1 1 1    1   28   23 o   47.611   2.9458  1049.23  124.401  995.882  175.952  1102.56  175.908   46.349   4.2754   48.872   4.0536 -2.523930 5.891516 
1 1 1    1   28   24 o   17.769   3.8067  153.711   65.848  180.193   93.226  127.346   93.020   19.086   5.3081   16.453   5.4578 2.633167 7.613391 
1 1 1    1   28   25 o   59.228   3.0673  1641.38  161.271  1681.77  228.093  1601.00  228.051   59.995   4.2816   58.460   4.3933 1.535168 6.134584 
1 1 1    1   28   26 o   34.228   3.0794  551.208   93.453  583.964  132.237  518.525  132.088   35.303   4.2185   33.152   4.4871 2.150883 6.158713 
1 1 1    1   28   27 o   51.395   3.5185  1220.74  160.566  1220.74  160.566   0.0000   0.0000   51.395   3.5185  ?   ?       ?      ? 
1 1 1    1   29    0 o   51.196   2.4181  1200.49  107.043  1401.60  149.510  988.990  153.326   55.809   3.0376   46.583   3.7633 -0.000000 0.000000 
1 1 1    1   29    1 o   32.667   2.1352  464.937   57.768  515.125  104.497  442.849   69.324   33.851   3.4766   31.482   2.4799 2.368464 4.270405 
1 1 1    1   29    2 f   60.307   2.1544  1590.31  109.852  1760.35  190.568  1505.69  134.435   62.585   3.4292   58.030   2.6090 4.554909 4.308896 
1 1 1    1   29    3 o   85.096   4.7163  3290.80  356.368   0.0000   0.0000  3290.80  356.368  ?   ?    85.096   4.7163      ?      ? 
1 1 1    1   29    4 o   51.479   2.2510  1158.72   92.934  1119.78  109.137  1261.43  177.252   50.059   2.4553   52.899   3.7736 -2.840084 4.502070 
1 1 1    1   29    5 o   7.8156   3.1776   10.875   34.559   10.875   34.559   0.0000   0.0000   7.8156   3.1776  ?   ?       ?      ? 
1 1 1    1   29    6 o   62.433   2.8199  1755.61  156.079  1675.19  213.483  1847.95  228.765   60.912   3.9471   63.953   4.0285 -3.041637 5.639867 
1 1 1    1   29    7 o   56.462   2.2919  1382.67  105.110  1315.20  124.149  1553.44  197.518   54.231   2.5782   58.693   3.7900 -4.462101 4.583760 
1 1 1    1   29    8 o   91.117   3.4724  3735.87  280.943  3735.87  280.943   0.0000   0.0000   91.117   3.4724  ?   ?       ?      ? 
1 1 1    1   29    9 f   57.915   2.3510  1459.65  111.721  1385.98  132.955  1636.65  206.079   55.637   2.6913   60.193   3.8557 -4.555946 4.702037 
1 1 1    1   29   10 o   53.485   2.1015  1103.52   91.269  866.581  105.997  1782.85  179.483   43.987   2.7138   62.983   3.2093 -18.99600 4.202946 
1 1 1    1   29   11 o   53.095   3.3588  1268.25  158.350  1268.25  158.350   0.0000   0.0000   53.095   3.3588  ?   ?       ?      ? 
1 1 1    1   29   12 o   47.140   2.2177  915.564   86.599  785.752  102.562  1237.96  161.632   41.870   2.7587   52.411   3.4731 -10.54053 4.435409 
1 1 1    1   29   13 o   31.179   2.6357  428.685   70.528  398.526   87.757  483.694  118.520   29.731   3.3242   32.626   4.0911 -2.895266 5.271358 
1 1 1    1   29   15 o   18.911   2.1573  159.903   36.225  159.903   36.225   0.0000   0.0000   18.911   2.1573  ?   ?       ?      ? 
1 1 1    1   29   16 o   56.657   2.1814  1448.10  103.128  1451.77  126.084  1440.69  179.252   56.909   2.4952   56.406   3.5789 0.5028534 4.362877 
1 1 1    1   29   17 o   38.385   2.9246  672.760   99.681  672.639  140.640  672.882  141.304   38.384   4.1264   38.386   4.1456 -0.2002716E-02 5.849200 
1 1 1    1   29   18 o   57.079   2.9865  1492.88  150.911  1625.96  213.742  1360.61  213.100   59.694   4.0325   54.464   4.4065 5.230362 5.973099 
1 1 1    1   29   19 o   38.430   2.9547  677.034  100.821  677.083  143.223  676.986  141.949   38.426   4.1977   38.434   4.1594 -0.8338928E-02 5.909421 
1 1 1    1   29   20 o   32.595   2.5732  480.993   68.734  475.824   82.500  492.721  124.277   32.472   2.8613   32.718   4.2778 -0.2464142 5.146482 
1 1 1    1   29   21 o   16.805   3.8224  132.549   64.848  143.580   92.583  121.925   90.858   17.349   5.4175   16.262   5.3940 1.086540 7.644845 
1 1 1    1   29   22 o   64.721   3.1361  1961.77  180.216  1943.70  255.425  1979.67  254.305   64.400   4.4668   65.041   4.4033 -0.6414566 6.272259 
1 1 1    1   29   23 o   17.459   3.8211  146.969   66.276  114.410   93.919  179.264   93.538   15.872   5.4824   19.046   5.3241 -3.173859 7.642162 
1 1 1    1   29   24 o   32.426   2.6243  476.623   70.427  459.252   84.784  515.290  126.493   31.720   3.0102   33.132   4.2996 -1.412020 5.248652 
1 1 1    1   30    0 o   38.463   2.7612  681.098   91.970  648.235  126.672  717.733  133.747   37.454   3.9061   39.471   3.9037 -0.000000 0.000000 
1 1 1    1   30    1 o   40.875   1.5273  737.976   55.135  653.167   73.862  844.699   82.857   38.249   2.1748   43.501   2.1451 -5.251293 3.054674 
1 1 1    1   30    2 o   73.274   2.1060  2410.78  136.899  2309.78  194.520  2509.90  192.701   71.732   3.0540   74.815   2.9007 -3.082993 4.211997 
1 1 1    1   30    3 o   55.806   1.8734  1387.63   92.410  1212.98  126.425  1588.00  135.413   52.038   2.7361   59.574   2.5599 -7.536240 3.746897 
1 1 1    1   30    4 o   59.730   2.3129  1553.88  115.019  1748.82  206.579  1466.30  138.468   62.244   3.7377   57.216   2.7255 5.028763 4.625863 
1 1 1    1   30    5 o   23.184   1.6039  238.138   32.362  249.740   51.658  230.643   41.518   23.633   2.4617   22.736   2.0566 0.8970490 3.207745 
1 1 1    1   30    6 o   67.373   2.5648  2067.44  142.346  1988.67  251.195  2104.70  172.762   66.218   4.2722   68.527   2.8392 -2.308899 5.129606 
1 1 1    1   30    7 o   8.1246   3.0232   22.694   29.156   0.0000   0.0000   22.694   29.156  ?   ?    8.1246   3.0232      ?      ? 
1 1 1    1   30    8 o   65.105   2.4798  1867.59  134.362  1789.89  162.194  2037.55  239.874   63.157   2.8922   67.052   4.0289 -3.894711 4.959502 
1 1 1    1   30    9 o   84.526   4.5382  3262.49  340.611  3262.49  340.611   0.0000   0.0000   84.526   4.5382  ?   ?       ?      ? 
1 1 1    1   30   10 o   59.072   2.3652  1499.14  116.595  1368.02  139.948  1796.65  210.813   55.182   2.8562   62.963   3.7707 -7.781506 4.730357 
1 1 1    1   30   11 o   58.162   3.7129  1532.98  191.749  1532.98  191.749   0.0000   0.0000   58.162   3.7129  ?   ?       ?      ? 
1 1 1    1   30   12 o   25.529   3.2677  294.037   74.073  294.037   74.073   0.0000   0.0000   25.529   3.2677  ?   ?       ?      ? 
1 1 1    1   30   13 o   72.663   3.6497  2558.71  212.331  1330.12  296.373  3854.33  304.350   53.134   6.2817   92.192   3.7179 -39.05777 7.299489 
1 1 1    1   30   14 o   48.643   2.3129  1012.46   92.395  929.238  109.423  1219.20  172.464   45.476   2.7098   51.810   3.7489 -6.333241 4.625703 
1 1 1    1   30   15 o   14.397   2.9363   85.030   27.353   83.225   28.776  101.944   88.082   13.409   2.5090   15.384   5.3096 -1.974647 5.872540 
1 1 1    1   30   16 o   40.768   2.2969  703.607   76.138  639.559   89.344  873.501  145.513   37.718   2.6676   43.818   3.7399 -6.100227 4.593806 
1 1 1    1   30   17 o   39.711   2.0775  723.532   71.198  770.245   92.406  655.285  111.693   41.402   2.5136   38.021   3.3084 3.380981 4.154981 
1 1 1    1   30   18 o   26.471   3.1667  346.805   67.432  389.221   84.566  272.748  111.743   29.293   3.2512   23.650   5.4351 5.643009 6.333316 
1 1 1    1   30   19 o   28.155   3.0575  411.172   61.768  453.398   72.422  298.488  118.307   31.705   2.5725   24.605   5.5476 7.100679 6.115008 
1 1 1    1   30   20 o   47.369   2.9658  1045.15  124.732  1041.17  177.413  1049.05  175.398   47.262   4.2276   47.476   4.1607 -0.2138519 5.931616 
1 1 1    1   30   21 o   37.252   2.5830  605.337   82.456  518.389  101.628  772.840  141.057   33.633   3.4030   40.872   3.8868 -7.239059 5.165996 
1 1 1    1   30   22 o   24.367   3.6768  294.434   77.229  334.696  110.316  255.737  108.151   26.152   4.9315   22.582   5.4548 3.569370 7.353566 
1 1 1    1   31    0 o   10.157   3.2022   64.382   26.595   66.802   28.382   46.968   76.136   10.986   3.3336   9.3277   5.4684 -0.000000 0.000000 
1 1 1    1   31    1 o   73.138   2.1425  2405.83  139.138  2423.93  197.169  2387.87  196.375   73.413   3.0247   72.862   3.0353 0.5513763 4.285041 
1 1 1    1   31    2 o   71.514   2.0772  2298.56  131.890  2344.96  187.227  2252.84  185.823   72.236   2.9190   70.792   2.9562 1.444008 4.154428 
1 1 1    1   31    3 o   41.440   1.6401  768.291   60.335  790.577   85.771  746.460   84.890   42.037   2.2978   40.842   2.3408 1.195610 3.280150 
1 1 1    1   31    4 o   28.412   2.0088  362.887   50.597  388.251   71.829  337.906   71.283   29.409   2.7507   27.416   2.9282 1.992975 4.017522 
1 1 1    1   31    5 o   19.599   1.4246  170.823   24.736  160.163   33.633  183.382   36.505   18.937   2.0002   20.262   2.0291 -1.324522 2.849202 
1 1 1    1   31    6 o   17.242   1.9752  130.699   27.848  150.314   49.422  121.574   33.709   18.003   3.2094   16.482   2.3033 1.520433 3.950382 
1 1 1    1   31    7 o   12.431   1.7323   74.609   18.470   43.619   27.097  101.500   25.242   9.7834   2.9069   15.080   1.8852 -5.296165 3.464642 
1 1 1    1   31    8 o   34.317   3.2301  531.147   98.425   0.0000   0.0000  531.147   98.425  ?   ?    34.317   3.2301      ?      ? 
1 1 1    1   31   10 o   35.764   4.0908  583.224  129.911  583.224  129.911   0.0000   0.0000   35.764   4.0908  ?   ?       ?      ? 
1 1 1    1   31   11 o   52.869   2.8919  1276.43  135.662  1318.13  190.722  1233.72  193.007   53.776   3.9941   51.961   4.1832 1.815609 5.783834 
1 1 1    1   31   12 o   61.447   3.0023  1728.84  163.664  1788.67  229.735  1667.17  233.217   62.574   4.1347   60.319   4.3543 2.254971 6.004669 
1 1 1    1   31   13 o   52.287   2.3487  1178.54  101.336  1086.95  120.588  1398.67  186.952   49.149   2.7631   55.425   3.7987 -6.276253 4.697367 
1 1 1    1   31   14 o   26.269   2.7925  343.680   40.651  351.920   43.633  289.495  111.891   28.073   1.7504   24.466   5.3035 3.606985 5.584905 
1 1 1    1   31   15 o   55.104   2.5646  1406.32  113.605  1440.09  135.694  1327.17  207.735   56.542   2.7027   53.666   4.3594 2.876240 5.129223 
1 1 1    1   31   16 o   33.915   2.7861  576.015   70.025  627.460   81.852  435.579  135.238   37.342   2.4686   30.488   4.9956 6.853806 5.572278 
1 1 1    1   31   17 o   16.655   3.2835  114.709   45.223   92.308   52.004  184.201   91.595   13.951   3.9945   19.359   5.2125 -5.407726 6.567075 
1 1 1    1   31   18 o   76.015   3.0216  2798.98  184.492  2968.56  223.094  2432.11  328.135   80.672   3.1145   71.358   5.1787 9.313637 6.043119 
1 1 1    1   31   19 o   12.620   3.6546   20.741   63.912 -14.1235   79.468   84.592  107.543   10.223   4.5032   15.018   5.7572 -4.794195 7.309178 
1 1 1    1   31   20 o   24.955   3.5679  287.335   79.058  287.335   79.058   0.0000   0.0000   24.955   3.5679  ?   ?       ?      ? 
1 1 1    1   31   21 o   12.202   4.1514   65.812   53.798   65.812   53.798   0.0000   0.0000   12.202   4.1514  ?   ?       ?      ? 
1 1 1    1   31   22 o   19.794   3.9828  188.841   67.576  188.841   67.576   0.0000   0.0000   19.794   3.9828  ?   ?       ?      ? 
1 1 1    1   32    0 o   36.629   2.9423  632.344   90.834  711.942  125.868  545.840  131.214   39.339   3.6772   33.919   4.5941 -0.000000 0.000000 
1 1 1    1   32    1 o   26.515   1.8660  315.813   41.756  314.776   70.996  316.361   51.631   26.437   3.0244   26.594   2.1865 -0.1570225 3.731973 
1 1 1    1   32    2 o   36.926   1.8482  623.269   58.436  565.442   93.650  660.140   74.780   35.439   2.9761   38.414   2.1924 -2.975075 3.696428 
1 1 1    1   32    3 o   15.862   2.7689  119.063   39.449   86.675   55.668  151.735   55.912   13.733   4.1861   17.991   3.6253 -4.258039 5.537735 
1 1 1    1   32    4 o   49.295   2.5596  1081.59  110.537  984.600  142.879  1226.18  174.451   46.641   3.4500   51.949   3.7819 -5.308369 5.119130 
1 1 1    1   32    5 o   31.055   1.8262  431.916   50.300  457.925   73.157  408.597   69.272   31.940   2.5795   30.170   2.5858 1.770082 3.652439 
1 1 1    1   32    6 o   32.922   1.8584  485.937   54.277  513.917   78.528  460.343   75.104   33.829   2.6142   32.014   2.6421 1.815693 3.716817 
1 1 1    1   32    7 o   18.177   2.4342  144.122   27.327  140.782   29.441  164.892   73.428   17.755   1.8675   18.599   4.4959 -0.8438663 4.868305 
1 1 1    1   32    8 o   34.313   1.5536  526.758   47.259  568.704   67.727  486.952   65.977   35.651   2.1395   32.975   2.2533 2.675804 3.107244 
1 1 1    1   32    9 o   50.735   2.2658  1207.29   97.536  980.981  153.464  1360.66  126.334   46.437   3.7218   55.034   2.5853 -8.596622 4.531618 
1 1 1    1   32   10 o   44.877   2.1084  898.010   78.697  877.984   95.350  940.799  139.379   44.226   2.4281   45.528   3.4477 -1.302383 4.216885 
1 1 1    1   32   11 o   33.322   2.7941  500.489   82.671  500.489   82.671   0.0000   0.0000   33.322   2.7941  ?   ?       ?      ? 
1 1 1    1   32   12 o   16.181   3.7268  116.878   63.040   77.168   87.866  159.003   90.498   14.175   5.2535   18.188   5.2875 -4.012547 7.453635 
1 1 1    1   32   13 o   16.051   3.1090  115.111   37.115  112.574   40.588  128.064   91.697   15.505   3.0568   16.597   5.4147 -1.092163 6.217954 
1 1 1    1   32   14 o   21.228   3.7340  223.284   71.724  287.756  101.110  157.982  101.759   24.373   4.8427   18.084   5.6849 6.289072 7.467940 
1 1 1    1   32   15 o   49.237   2.9780  1130.45  130.115  1169.39  183.382  1090.97  184.645   50.143   4.1187   48.332   4.3024 1.810486 5.956093 
1 1 1    1   32   16 o   28.893   3.3752  399.830   84.092  348.805  118.261  452.017  119.599   26.679   5.1789   31.107   4.3299 -4.427990 6.750475 
1 1 1    1   32   17 o   81.033   3.0041  3078.97  201.042  3098.56  244.312  3037.88  353.819   82.205   3.3471   79.861   4.9895 2.343460 6.008177 
1 1 1    1   32   18 o   27.173   3.6196  341.214   87.335  341.214   87.335   0.0000   0.0000   27.173   3.6196  ?   ?       ?      ? 
1 1 1    1   32   19 o   45.984   3.0608  966.691  124.979  966.691  124.979   0.0000   0.0000   45.984   3.0608  ?   ?       ?      ? 
1 1 1    1   32   20 o   12.456   4.2395   69.200   56.108   69.200   56.108   0.0000   0.0000   12.456   4.2395  ?   ?       ?      ? 
1 1 1    1   33    0 o   36.659   2.7758  620.007   87.443  573.361  117.114  678.773  131.452   35.083   3.8808   38.235   3.9699 -0.000000 0.000000 
1 1 1    1   33    1 o   24.063   2.7019  257.764   45.765  286.735  101.118  250.301   51.323   24.511   4.8177   23.614   2.4477 0.8978939 5.403883 
1 1 1    1   33    2 o   24.653   3.2194  287.260   67.791  306.749   99.090  270.114   92.947   25.456   4.5509   23.850   4.5550 1.605480 6.438861 
1 1 1    1   33    3 o   28.441   2.8863  368.670   72.316  436.732  105.963  309.333   98.938   30.933   3.8579   25.948   4.2940 4.984249 5.772534 
1 1 1    1   33    4 o   11.799   1.9436   65.034   21.385   33.104   30.604   95.502   29.895   9.0065   3.1285   14.592   2.3072 -5.585875 3.887248 
1 1 1    1   33    5 o   54.185   1.9096  1318.02   91.680  1380.99  135.126  1264.30  124.800   55.367   2.7485   53.002   2.6518 2.364368 3.819202 
1 1 1    1   33    6 o   48.214   1.8786  1055.45   79.406  980.138  119.631  1114.76  106.164   46.602   2.8910   49.826   2.3996 -3.223732 3.757150 
1 1 1    1   33    7 o   30.217   2.0233  412.188   54.247  410.966   78.161  413.323   75.349   30.164   2.9182   30.271   2.8033 -0.1062851 4.046539 
1 1 1    1   33    8 o   21.628   2.4338  218.980   44.863  181.205   64.860  253.631   62.120   19.575   3.8687   23.681   2.9543 -4.105635 4.867660 
1 1 1    1   33    9 o   84.148   2.9362  3294.05  205.818  3191.60  355.294  3345.80  252.500   82.571   4.8459   85.725   3.3172 -3.153969 5.872498 
1 1 1    1   33   10 f   48.306   2.6596  1141.89  101.195  907.762  181.182  1248.04  121.996   44.043   4.6329   52.569   2.6135 -8.526131 5.319213 
1 1 1    1   33   11 o   56.041   2.4865  1418.01  123.731  1418.01  123.731   0.0000   0.0000   56.041   2.4865  ?   ?       ?      ? 
1 1 1    1   33   12 o   14.855   2.9557  109.320   40.137   81.918   70.363  122.536   48.867   13.670   4.7440   16.041   3.5270 -2.370914 5.911405 
1 1 1    1   33   13 o   23.938   1.5895  260.320   33.466  228.355   48.513  289.342   46.226   22.495   2.4287   25.380   2.0512 -2.885170 3.178998 
1 1 1    1   33   14 o   15.692   3.1605  126.378   43.174  139.940   48.629   75.890   93.825   17.216   3.3013   14.169   5.3904 3.047089 6.320957 
1 1 1    1   33   15 o   15.051   2.9112  112.137   32.017  117.423   34.208   74.804   90.914   16.120   2.3899   13.983   5.3093 2.137472 5.822432 
1 1 1    1   33   16 o   8.2162   3.6294 -12.4379   51.985 -12.4379   51.985   0.0000   0.0000   8.2162   3.6294  ?   ?       ?      ? 
1 1 1    1   34    0 o   11.120   5.8836   83.260   77.844   83.260   77.844   0.0000   0.0000   11.120   5.8836   11.120   5.8836 -0.000000 0.000000 
1 1 1    1   34    1 o   27.785   4.2544  358.228  104.965  358.228  104.965   0.0000   0.0000   27.785   4.2544  ?   ?       ?      ? 
1 1 1    1   34    2 o   40.603   2.3634  755.969   74.537  759.882   86.785  744.967  145.527   41.079   2.3793   40.127   4.0843 0.9512482 4.726759 
1 1 1    1   34    3 o   19.470   2.9683  187.014   40.162  192.266   44.388  163.306   94.315   20.654   2.4203   18.287   5.4208 2.367151 5.936615 
1 1 1    1   34    4 o   54.321   2.5122  1354.71  113.479  1356.06  138.393  1351.92  198.254   54.677   2.8505   53.964   4.1374 0.7131729 5.024323 
1 1 1    1   34    5 o   27.679   1.8522  351.114   43.573  363.516   54.850  329.898   71.740   28.430   2.1727   26.928   3.0003 1.502483 3.704428 
1 1 1    1   34    6 o   21.633   1.5024  209.894   28.377  207.626   36.832  213.208   44.514   21.513   1.9281   21.752   2.3046 -0.2391319 3.004831 
1 1 1    1   34    7 o   30.894   1.8826  446.846   49.414  496.838   63.769  371.717   78.175   33.234   2.1609   28.554   3.0832 4.679655 3.765115 
1 1 1    1   34    8 o   31.402   2.0310  447.336   56.500  490.670   81.348  406.949   78.533   32.891   2.7854   29.914   2.9566 2.977213 4.062025 
1 1 1    1   34    9 o   40.060   1.9834  723.716   70.329  791.657  104.496  667.455   95.090   41.764   2.8178   38.356   2.7920 3.408237 3.966753 
1 1 1    1   34   10 o   13.924   3.5561   78.165   55.657   61.869   71.926  102.487   87.868   12.701   4.7440   15.146   5.2988 -2.445153 7.112175 
1 1 1    1   34   11 o   11.821   2.8474   60.179   36.604   40.053   52.649   79.007   50.925   10.657   4.0418   12.985   4.0118 -2.328103 5.694822 
1 1 1    1   34   12 o   13.402   1.7362   82.901   20.151   77.867   29.252   87.448   27.799   12.879   2.6464   13.926   2.2482 -1.046069 3.472391 
1 1 1    1   34   13 o   10.385   2.2664   55.318   19.965  -9.3548   62.253   62.733   21.079   9.1398   4.0068   11.631   2.1192 -2.490785 4.532705 
1 1 1    1   34   14 o   50.639   2.6583  1192.92  119.341  1169.38  172.535  1214.50  165.248   50.086   3.8795   51.192   3.6354 -1.105797 5.316652 
1 1 1    1   35    0 o   10.368   3.8838   58.557   55.289  118.238   77.213  -4.2444   79.205   13.255   6.0422   7.4813   4.8815 -0.000000 0.000000 
1 1 1    1   35    1 o   14.185   2.3749  103.188   26.850  113.463   30.652   69.298   55.667   15.876   2.1743   12.495   4.2230 3.381805 4.749856 
1 1 1    1   35    2 o   11.058   2.4361   59.658   26.027   70.781   29.630   22.085   54.457   12.251   2.7866   9.8650   3.9967 2.386196 4.872280 
1 1 1    1   35    3 o   36.088   2.4806  597.133   74.346  606.621  130.748  592.600   90.379   36.070   4.0823   36.105   2.8191 -0.3489304E-01 4.961102 
1 1 1    1   35    4 o   42.406   2.5687  862.929   88.112  744.181  154.846  919.791  107.151   39.788   4.3829   45.024   2.6802 -5.236061 5.137480 
1 1 1    1   35    5 o   8.5245   2.7033 -17.1634   40.146 -45.2700   73.192  -5.0686   48.013   8.8850   4.0776   8.1641   3.5502 0.7209291 5.406511 
1 1 1    1   35    6 o   39.530   1.9905  725.524   67.081  771.091   85.526  652.678  108.137   41.326   2.3307   37.734   3.2275 3.592621 3.981032 
1 1 1    1   35    7 o   34.218   2.5664  523.181   72.701  493.209   87.153  591.752  131.825   32.878   2.9854   35.557   4.1752 -2.679592 5.132745 
1 1 1    1   35    8 o   10.018   3.1078 -17.8806   54.149 -52.0611   75.339   18.644   77.880   8.8669   4.0938   11.170   4.6771 -2.303102 6.215621 
1 1 1    1   35    9 o   13.486   2.6778   92.389   23.447   96.788   24.355   36.625   86.714   14.683   1.8681   12.290   5.0192 2.392618 5.355542 
1 1 1    1   35   10 o   23.374   2.3238  225.996   41.012  302.255   89.353  205.643   46.161   25.437   3.9560   21.311   2.4394 4.125429 4.647656 
1 1 1    1   35   11 o   29.975   3.0875  448.428   75.355  298.482  110.152  580.329  103.312   24.436   5.2343   35.514   3.2762 -11.07803 6.175055 
1 1 1    1   36    0 o   50.712   2.9400  1198.39  130.069  1261.61  182.601  1133.28  185.319   52.186   3.9944   49.238   4.3150 -0.000000 0.000000 
1 1 1    1   36    1 o   17.598   2.4224  134.076   33.929  184.882   63.826  114.065   40.057   19.645   3.7964   15.550   3.0098 4.094692 4.844744 
1 1 1    1   36    2 o   10.785   2.1020   63.309   23.082 -21.2471   54.097   82.130   25.522   8.0710   3.6247   13.499   2.1293 -5.427751 4.203903 
1 1 1    1   36    3 o   31.621   1.8771  446.376   51.407  490.676   83.920  419.768   65.038   32.788   2.8825   30.453   2.4052 2.335154 3.754149 
1 1 1    1   36    4 o   34.639   1.8669  546.813   55.907  538.165   89.468  552.353   71.610   34.319   2.9360   34.958   2.3069 -0.6396828 3.733893 
1 1 1    2    0    0 o  340.959   14.386 52195.09  4337.78   0.0000   0.0000 52195.09  4337.78  340.959   14.386  340.959   14.386 -0.000000 0.000000 
1 1 1    2    0    1 o  200.898   8.6227 18091.39  1531.73 18091.39  1531.73   0.0000   0.0000  200.898   8.6227  200.898   8.6227 -0.000000 0.000000 
1 1 1    2    0    2 o  192.576   5.8666 16623.71  997.329 17674.62  1410.60 15573.29  1410.27  198.755   8.0225  186.397   8.5619 -0.000000 0.000000 
1 1 1    2    0    3 o   66.150   2.4420  1960.33  142.447  1884.00  201.809  2036.11  201.095   64.844   3.5289   67.457   3.3766 -0.000000 0.000000 
1 1 1    2    0    4 o  320.043   9.6622 46176.13  2711.76 52778.77  3835.60 39577.56  3834.42  343.398   12.618  296.689   14.636 -0.000000 0.000000 
1 1 1    2    0    5 o  105.192   3.4387  4947.66  319.605  4907.89  452.983  4987.08  451.003  104.763   4.8939  105.620   4.8320 -0.000000 0.000000 
1 1 1    2    0    6 o  481.791   11.647 102215.40  4728.93 97798.46  5795.59 111014.00  8179.89  467.274   13.997  496.308   18.621 -0.000000 0.000000 
1 1 1    2    0    7 f  119.604   3.3826  6535.26  335.560  6847.76  414.607  5941.87  571.325  123.991   3.7737  115.218   5.6148 -0.000000 0.000000 
1 1 1    2    0    8 o  102.543   3.3699  4935.21  277.852  5337.68  338.901  4110.02  485.275  109.453   3.4951   95.633   5.7626 -0.000000 0.000000 
1 1 1    2    0    9 o  279.700   7.2330 35037.37  1685.97 34935.64  2062.18 35242.43  2927.85  279.566   8.3240  279.834   11.831 -0.000000 0.000000 
1 1 1    2    0   10 o  459.948   9.6725 95011.00  3938.86 99566.06  5570.75 90457.14  5570.01  471.130   13.341  448.767   14.009 -0.000000 0.000000 
1 1 1    2    0   11 o  268.145   7.0041 31841.37  1575.19 33123.18  2723.67 31197.17  1930.86  271.880   11.327  264.409   8.2422 -0.000000 0.000000 
1 1 1    2    0   12 o  666.868   17.115 200848.70  9518.38 200660.50 11660.59 201224.70 16477.85  668.366   19.687  665.371   28.003 -0.000000 0.000000 
1 1 1    2    0   13 o  365.135   11.123 59515.46  3598.57   0.0000   0.0000 59515.46  3598.57  365.135   11.123  365.135   11.123 -0.000000 0.000000 
1 1 1    2    0   14 o  376.050   11.340 63123.03  3778.64   0.0000   0.0000 63123.03  3778.64  376.050   11.340  376.050   11.340 -0.000000 0.000000 
1 1 1    2    0   15 o  386.551   16.380 67113.47  5599.29   0.0000   0.0000 67113.47  5599.29  386.551   16.380  386.551   16.380 -0.000000 0.000000 
1 1 1    2    0   16 o   19.859   1.8248  157.213   27.726  109.379   32.725  278.873   52.190   15.011   2.7203   24.707   2.4331 -0.000000 0.000000 
1 1 1    2    0   17 o  137.099   3.0712  8374.41  373.009  8284.16  527.086  8464.95  527.945  136.354   4.3635  137.843   4.3230 -0.000000 0.000000 
1 1 1    2    0   18 o   42.414   1.5724  805.644   58.819  834.517   83.231  776.840   83.134   43.186   2.1832   41.642   2.2636 -0.000000 0.000000 
1 1 1    2    0   19 o  142.114   3.8650  8975.85  461.181  8885.42  567.485  9151.72  791.432  141.187   4.5372  143.042   6.2584 -0.000000 0.000000 
1 1 1    2    0   20 o  230.401   6.1442 24093.84  1173.56 24744.79  1440.07 22806.79  2024.92  235.473   6.9009  225.330   10.168 -0.000000 0.000000 
1 1 1    2    0   21 o  260.016   5.5118 30209.50  1269.96 30390.82  1795.41 30027.93  1796.59  260.805   7.7685  259.228   7.8213 -0.000000 0.000000 
1 1 1    2    0   22 o  251.309   6.4923 28032.27  1364.86 27418.86  1668.00 29275.15  2374.29  247.595   7.6032  255.023   10.526 -0.000000 0.000000 
1 1 1    2    0   23 o  257.564   6.8990 30058.13  1471.67 30520.77  1798.92 29121.92  2559.01  261.174   7.7726  253.955   11.401 -0.000000 0.000000 
1 1 1    2    0   24 o  204.645   4.3818 18711.26  794.559 18580.47  1123.51 18842.13  1123.84  203.924   6.2178  205.367   6.1756 -0.000000 0.000000 
1 1 1    2    0   25 o  175.531   3.8252 13761.25  594.920 13781.72  841.416 13740.78  841.271  175.663   5.4060  175.400   5.4133 -0.000000 0.000000 
1 1 1    2    0   26 o   60.990   1.8309  1661.84   98.737  1641.34  139.961  1682.15  139.313   60.611   2.6116   61.370   2.5667 -0.000000 0.000000 
1 1 1    2    0   27 f  151.012   4.1796 10322.48  524.594  9871.87  902.757 10552.23  644.598  148.259   6.8914  153.764   4.7313 -0.000000 0.000000 
1 1 1    2    0   28 o  107.575   3.6234  5164.35  345.216   0.0000   0.0000  5164.35  345.216  107.575   3.6234  107.575   3.6234 -0.000000 0.000000 
1 1 1    2    0   29 o   34.285   2.1410  546.506   56.973  507.951  105.259  562.483   67.757   33.190   3.6881   35.381   2.1756 -0.000000 0.000000 
1 1 1    2    0   30 o   93.899   2.3276  3938.16  193.509  3886.28  274.167  3989.66  273.162   93.276   3.3198   94.522   3.2634 -0.000000 0.000000 
1 1 1    2    0   31 o  118.982   2.8009  6332.41  295.125  6468.92  417.965  6196.67  416.779  120.274   3.9231  117.691   3.9987 -0.000000 0.000000 
1 1 1    2    0   32 o   63.673   1.8869  1813.95  106.238  1788.95  150.845  1838.56  149.648   63.230   2.6979   64.116   2.6387 -0.000000 0.000000 
1 1 1    2    0   33 o   30.353   2.4388  432.771   61.240  397.710   96.430  456.470   79.279   29.079   3.9382   31.626   2.8779 -0.000000 0.000000 
1 1 1    2    0   34 o   30.756   2.2046  427.350   59.497  427.350   59.497   0.0000   0.0000   30.756   2.2046   30.756   2.2046 -0.000000 0.000000 
1 1 1    2    0   35 o  129.749   3.7088  7593.56  399.895  7539.64  487.887  7703.92  698.057  129.476   4.2541  130.023   6.0765 -0.000000 0.000000 
1 1 1    2    0   36 o   19.368   2.5985  183.283   38.778  179.614   49.235  189.277   62.936   19.365   3.1019   19.370   4.1696 -0.000000 0.000000 
1 1 1    2    0   37 o   17.221   1.7499  140.888   24.759  123.540   35.241  157.797   34.793   16.003   2.7146   18.438   2.2090 -0.000000 0.000000 
1 1 1    2    0   38 o   34.261   1.8845  516.969   54.630  595.452   92.161  474.453   67.833   36.162   2.9137   32.360   2.3907 -0.000000 0.000000 
1 1 1    2    0   39 o   7.3361   2.6367   35.465   21.306   25.776   39.907   39.328   25.198   6.8558   3.9858   7.8164   3.4527 -0.000000 0.000000 
1 1 1    2    0   40 o   8.1217   3.1100   41.074   28.640   35.308   60.658   42.728   32.489   8.2095   4.8487   8.0340   3.8958 -0.000000 0.000000 
1 1 1    2    0   41 o   9.1209   3.1371   55.192   28.529   39.055   63.014   59.353   31.996   8.4381   4.9616   9.8037   3.8403 -0.000000 0.000000 
1 1 1    2    0   42 o   58.010   2.2663  1513.29  110.547  1474.40  136.457  1587.56  188.563   57.127   2.7039   58.893   3.6377 -0.000000 0.000000 
1 1 1    2    0   43 o   16.557   2.3469  139.635   29.844  120.925   44.645  154.751   40.128   15.107   3.8496   18.007   2.6856 -0.000000 0.000000 
1 1 1    2    1    0 o  280.513   8.4375 35397.55  2092.44 34534.91  2959.75 36259.50  2958.56  277.031   12.084  283.995   11.778 -0.000000 0.000000 
1 1 1    2    1    1 f  112.049   3.2303  5722.16  298.851  5980.69  365.880  5203.95  518.008  115.991   3.5525  108.108   5.3963 7.883003 6.460624 
1 1 1    2    1    2 o  164.124   3.2447 12006.47  462.754 12111.82  597.398 11848.43  731.708  165.056   4.0761  163.192   5.0496 1.863953 6.489440 
1 1 1    2    1    3 o  358.260   8.8068 56155.48  2668.87 61832.91  4620.45 53312.78  3269.45  371.112   14.021  345.408   10.660 25.70450 17.61357 
1 1 1    2    1    4 o  261.882   5.5173 30544.04  1282.96 30382.81  1814.89 30705.09  1813.86  261.189   7.8254  262.575   7.7797 -1.386383 11.03459 
1 1 1    2    1    5 o  249.727   6.3919 27790.36  1337.86 27910.72  2313.10 27729.85  1640.00  249.937   10.423  249.517   7.4022 0.4197083 12.78376 
1 1 1    2    1    6 o   61.523   1.4350  1683.49   78.196  1543.57  110.446  1824.13  110.727   58.955   2.1098   64.091   1.9457 -5.135757 2.870002 
1 1 1    2    1    7 o  252.890   4.7134 28191.57  1041.51 26951.76  1344.57 30051.36  1646.78  246.066   6.1538  259.714   7.1409 -13.64775 9.426708 
1 1 1    2    1    8 o   67.630   1.6736  2032.77   99.232  2038.99  130.485  2024.24  152.815   67.755   2.1689   67.504   2.5495 0.2508163 3.347205 
1 1 1    2    1    9 o  312.698   5.7933 43778.21  1514.34 43715.45  2627.23 43809.45  1853.16  312.106   9.4801  313.291   6.6616 -1.185852 11.58659 
1 1 1    2    1   10 o  179.689   2.7533 14354.06  439.298 14328.20  622.323 14379.73  620.206  179.527   3.9039  179.850   3.8836 -0.3237457 5.506660 
1 1 1    2    1   11 o  167.459   2.9780 12464.72  442.782 12638.71  626.172 12290.72  626.204  168.629   4.1819  166.289   4.2410 2.340271 5.956044 
1 1 1    2    1   12 o  128.269   2.3506  7308.83  267.701  7266.09  380.129  7350.87  377.062  127.897   3.3472  128.641   3.3010 -0.7449036 4.701133 
1 1 1    2    1   13 o  196.755   3.8863 17226.62  664.311 17128.27  1053.13 17291.63  856.129  196.261   6.0431  197.249   4.8881 -0.9877930 7.772574 
1 1 1    2    1   14 o  426.427   8.1778 81089.34  3034.41 81658.65  4802.13 80710.93  3915.07  427.438   12.653  425.416   10.364 2.021393 16.35558 
1 1 1    2    1   15 o  114.707   4.7624  5982.83  413.128  6105.07  475.855  5608.66  832.503  117.206   4.5723  112.209   8.3555 4.997437 9.524770 
1 1 1    2    1   16 o  367.140   7.0318 60160.15  2245.69 60096.25  2898.16 60256.18  3552.61  367.099   8.8910  367.180   10.896 -0.8087158E-01 14.06351 
1 1 1    2    1   17 o  199.978   3.0568 17774.97  542.730 17459.36  768.068 18089.71  767.005  198.203   4.3642  201.753   4.2815 -3.550171 6.113691 
1 1 1    2    1   18 o  100.687   1.8092  4491.98  160.607  4411.57  213.896  4595.90  243.177   99.659   2.4171  101.714   2.6925 -2.055031 3.618302 
1 1 1    2    1   19 o   66.285   1.3944  1958.96   81.323  2012.54  108.802  1891.14  122.415   67.318   1.8202   65.253   2.1128 2.065361 2.788719 
1 1 1    2    1   20 o  161.156   2.6858 11536.35  380.722 11639.87  580.734 11458.32  504.188  161.772   4.0429  160.540   3.5369 1.232529 5.371638 
1 1 1    2    1   21 o  173.228   3.0851 13354.81  474.517 13448.73  669.499 13260.01  672.649  173.842   4.3372  172.613   4.3886 1.228851 6.170208 
1 1 1    2    1   22 o  180.455   3.6390 14628.69  568.880 13995.90  899.568 15050.40  734.372  177.089   5.7208  183.821   4.4992 -6.732559 7.278095 
1 1 1    2    1   23 o  106.312   1.9335  5005.62  180.501  5147.17  278.391  4902.96  237.089  107.594   2.9139  105.029   2.5422 2.565170 3.867044 
1 1 1    2    1   24 o   77.285   1.5589  2647.84  105.581  2693.47  163.682  2615.32  138.167   77.849   2.3679   76.722   2.0282 1.126968 3.117764 
1 1 1    2    1   25 o  141.654   2.2473  8928.31  282.664  8881.60  400.332  8974.75  399.164  141.283   3.1911  142.025   3.1652 -0.7414703 4.494650 
1 1 1    2    1   26 o  164.123   3.1687 12014.61  435.190 12014.64  753.980 12014.59  532.924  163.995   5.1778  164.250   3.6540 -0.2546387 6.337302 
1 1 1    2    1   27 o  110.189   2.3143  5383.61  221.969  5500.71  352.193  5306.45  285.897  111.155   3.5683  109.223   2.9479 1.932251 4.628513 
1 1 1    2    1   28 o   44.171   1.1995  865.020   46.797  849.314   62.771  884.673   70.214   43.722   1.6169   44.620   1.7722 -0.8976479 2.398935 
1 1 1    2    1   29 f  144.108   2.7938  9256.42  337.280  9233.22  413.227  9302.73  583.779  143.961   3.2326  144.255   4.5576 -0.2941895 5.587605 
1 1 1    2    1   30 o  154.403   2.6340 10620.75  357.640 10462.11  472.429 10833.70  547.363  153.115   3.4748  155.691   3.9594 -2.576553 5.267926 
1 1 1    2    1   31 o  190.293   3.1940 16303.06  533.436 16615.47  706.853 15889.74  813.025  192.583   4.1336  188.003   4.8703 4.580399 6.387961 
1 1 1    2    1   32 o   93.402   2.0084  3877.36  157.455  3843.08  192.993  3945.62  272.295   92.868   2.3404   93.936   3.2645 -1.068275 4.016805 
1 1 1    2    1   33 o   51.068   1.7092  1163.76   77.477  1199.97  109.547  1127.52  109.592   51.867   2.3786   50.269   2.4552 1.597813 3.418455 
1 1 1    2    1   34 o   59.069   1.6683  1568.53   85.137  1608.81  109.294  1506.37  135.775   60.078   2.0488   58.060   2.6336 2.018471 3.336690 
1 1 1    2    1   35 o   33.027   1.3911  482.359   39.670  502.987   64.691  469.927   50.220   33.573   2.1700   32.480   1.7413 1.092579 2.782298 
1 1 1    2    1   36 o   39.177   1.5871  686.029   55.165  714.183   77.710  657.430   78.322   39.993   2.1883   38.360   2.2994 1.633293 3.174264 
1 1 1    2    1   37 o   43.309   1.1596  835.830   44.593  845.076   63.255  826.695   62.873   43.547   1.6359   43.070   1.6440 0.4770164 2.319242 
1 1 1    2    1   38 o   39.282   1.2248  691.552   42.283  663.135   63.822  713.783   56.449   38.545   1.8647   40.019   1.5885 -1.473953 2.449637 
1 1 1    2    1   39 o   43.808   1.3439  858.062   52.185  841.990   75.651  872.653   72.080   43.407   1.9628   44.208   1.8362 -0.8012352 2.687779 
1 1 1    2    1   40 f   42.114   1.3411  792.853   50.084  797.574   72.806  788.612   69.007   42.226   1.9418   42.002   1.8503 0.2234306 2.682190 
1 1 1    2    1   41 o   18.964   1.3341  159.570   22.295  190.147   33.286  134.691   30.025   20.601   1.8197   17.327   1.9515 3.274256 2.668270 
1 1 1    2    1   42 o   24.135   1.3449  261.421   28.345  261.315   36.894  261.574   44.281   24.153   1.7203   24.117   2.0678 0.3557968E-01 2.689805 
1 1 1    2    1   43 f   45.494   1.3406  930.592   53.438  934.559   70.209  925.130   82.389   45.654   1.7319   45.335   2.0467 0.3192368 2.681143 
1 1 1    2    2    0 o  234.375   7.1041 24620.02  1472.25 24605.05  2083.47 24634.96  2080.70  234.301   10.057  234.449   10.037 -0.000000 0.000000 
1 1 1    2    2    1 o  274.209   6.8321 32724.10  1586.44 30820.61  1943.05 36530.25  2747.59  262.806   8.3265  285.612   10.834 -22.80606 13.66410 
1 1 1    2    2    2 o  220.233   5.8952 21970.78  1077.09 22645.75  1318.93 20619.40  1866.24  225.561   6.5852  214.905   9.7800 10.65619 11.79036 
1 1 1    2    2    3 o  270.983   7.4720 33909.15  1661.43 35994.70  2034.08 29728.77  2879.82  284.256   8.0588  257.710   12.585 26.54663 14.94404 
1 1 1    2    2    4 f  431.963   18.233 84315.65  6993.48   0.0000   0.0000 84315.65  6993.48  ?   ?   431.963   18.233      ?      ? 
1 1 1    2    2    5 o  168.353   4.4075 12526.90  624.675 12345.07  766.908 12885.38  1076.82  166.613   5.1838  170.094   7.1297 -3.480972 8.815021 
1 1 1    2    2    6 o   66.629   2.0791  1958.68  117.560  1927.44  145.579  2017.23  199.314   65.876   2.4888   67.382   3.3313 -1.506256 4.158285 
1 1 1    2    2    7 o   61.337   1.5216  1691.97   81.281  1796.71  107.085  1549.60  124.847   63.607   1.8960   59.067   2.3804 4.540264 3.043202 
1 1 1    2    2    8 o  180.449   3.6643 14637.97  570.322 13854.15  909.797 15145.37  732.002  176.372   5.8094  184.526   4.4675 -8.154221 7.328556 
1 1 1    2    2    9 o  263.918   4.5339 31071.39  1062.46 31426.84  1508.33 30721.35  1496.82  265.419   6.4000  262.418   6.4238 3.000732 9.067804 
1 1 1    2    2   10 f  358.361   8.4483 55646.23  2363.67 62013.76  4730.82 53527.88  2728.67  370.612   14.376  346.110   8.8787 24.50223 16.89661 
1 1 1    2    2   11 o  261.112   4.8112 30700.83  1045.67 29338.04  1809.58 31384.01  1281.24  256.582   7.9427  265.642   5.4319 -9.060089 9.622446 
1 1 1    2    2   12 o  203.610   4.7862 18105.48  701.703 19026.57  1558.89 17871.44  785.814  206.676   8.4946  200.544   4.4129 6.132126 9.572427 
1 1 1    2    2   13 o  364.091   6.9941 59226.79  2212.22 58485.93  3500.77 59719.31  2854.35  362.030   10.890  366.152   8.7793 -4.122559 13.98828 
1 1 1    2    2   14 o  148.169   2.7582  9757.64  362.721  9505.18  515.886 10004.46  510.092  146.271   3.9720  150.067   3.8281 -3.795990 5.516413 
1 1 1    2    2   15 o  280.786   4.4502 34923.86  1100.37 33972.17  1456.36 36189.89  1679.75  276.378   5.9345  285.194   6.6332 -8.816101 8.900370 
1 1 1    2    2   16 o  195.507   4.9075 16992.96  851.933 16992.96  851.933   0.0000   0.0000  195.507   4.9075  ?   ?       ?      ? 
1 1 1    2    2   17 o  225.648   4.3579 22781.54  853.571 23288.79  1103.72 22026.70  1346.39  228.844   5.4317  222.452   6.8163 6.392212 8.715831 
1 1 1    2    2   18 o  104.134   1.7503  4820.83  161.696  4609.74  229.632  5028.43  227.726  101.870   2.5386  106.398   2.4104 -4.528526 3.500693 
1 1 1    2    2   19 o  311.685   4.6174 43300.70  1277.84 42872.42  1808.25 43727.94  1806.04  310.138   6.5662  313.231   6.4935 -3.092682 9.234766 
1 1 1    2    2   20 o   86.819   1.6762  3349.59  128.002  3356.00  169.868  3341.17  194.709   86.919   2.2010   86.719   2.5286 0.1997757 3.352336 
1 1 1    2    2   21 o  104.777   1.8905  4890.59  173.981  4963.45  230.658  4794.43  264.991  105.692   2.4578  103.862   2.8733 1.830109 3.781097 
1 1 1    2    2   22 o   71.475   1.4686  2261.97   92.365  2325.82  141.245  2214.27  122.087   72.351   2.1986   70.600   1.9475 1.750465 2.937105 
1 1 1    2    2   23 o  168.568   3.1654 12547.69  447.466 12998.46  778.705 12325.47  546.747  170.716   5.1371  166.421   3.6999 4.294891 6.330792 
1 1 1    2    2   24 o  182.802   3.0596 14919.75  490.376 14684.06  752.584 15093.65  646.446  181.492   4.6700  184.112   3.9543 -2.620316 6.119211 
1 1 1    2    2   25 o   60.066   1.5285  1597.18   76.900  1622.22  133.548  1584.75   94.059   60.407   2.4898   59.725   1.7736 0.6819229 3.056941 
1 1 1    2    2   26 o   89.364   1.9389  3561.76  144.786  3521.83  250.933  3581.69  177.271   88.961   3.1767   89.767   2.2240 -0.8064728 3.877832 
1 1 1    2    2   27 o  210.479   3.2065 19761.15  599.087 20366.72  848.211 19158.35  846.267  213.710   4.4699  207.247   4.5987 6.463409 6.413075 
1 1 1    2    2   28 o  132.984   2.2843  7885.17  267.061  7954.10  354.489  7794.70  406.117  133.685   2.9863  132.283   3.4575 1.401871 4.568636 
1 1 1    2    2   29 o   84.117   1.6415  3148.46  121.593  3157.38  162.009  3136.95  183.999   84.264   2.1653   83.971   2.4678 0.2930450 3.283029 
1 1 1    2    2   30 o   97.641   2.0840  4327.98  168.837  4482.31  207.059  4021.79  291.658  100.358   2.3236   94.925   3.4603 5.433372 4.168025 
1 1 1    2    2   31 o   40.663   1.4003  746.221   47.385  767.192   58.141  704.735   81.775   41.542   1.5762   39.785   2.3148 1.757320 2.800528 
1 1 1    2    2   32 o  165.125   3.4027 12254.85  488.194 12092.42  627.004 12504.92  777.992  163.997   4.3057  166.252   5.2701 -2.254822 6.805432 
1 1 1    2    2   33 o  106.538   1.9492  5057.19  182.691  4970.18  241.518  5173.56  279.310  105.512   2.5779  107.564   2.9244 -2.051682 3.898394 
1 1 1    2    2   34 o   42.435   1.2978  801.167   48.855  820.476   70.971  783.776   67.354   42.919   1.8623   41.952   1.8081 0.9669418 2.595663 
1 1 1    2    2   35 o   25.505   1.2268  288.410   27.704  307.563   41.123  272.496   37.487   26.276   1.7626   24.735   1.7068 1.540642 2.453541 
1 1 1    2    2   36 o   33.019   1.5053  499.615   42.364  435.220   67.778  540.901   54.271   31.198   2.4467   34.840   1.7543 -3.642309 3.010587 
1 1 1    2    2   37 o   38.328   1.6929  649.259   47.441  672.162  102.706  643.047   53.490   38.666   2.9915   37.990   1.5857 0.6753998 3.385743 
1 1 1    2    2   38 o   58.542   1.3951  1523.55   71.629  1575.31  111.100  1486.73   93.705   59.365   2.1077   57.720   1.8283 1.644726 2.790167 
1 1 1    2    2   39 o  103.442   1.9407  4796.90  176.373  4912.20  271.112  4712.29  232.234  104.427   2.9238  102.456   2.5527 1.971603 3.881382 
1 1 1    2    2   40 o   57.025   1.5793  1468.73   75.621  1491.33   93.324  1425.52  129.043   57.765   1.8195   56.286   2.5819 1.478340 3.158630 
1 1 1    2    2   41 o   31.346   1.2382  441.286   34.259  453.506   46.387  426.624   50.814   31.841   1.6407   30.851   1.8549 0.9900646 2.476390 
1 1 1    2    2   42 o   29.541   1.2813  393.385   33.289  408.511   44.653  374.460   49.947   30.206   1.6648   28.875   1.9480 1.330992 2.562530 
1 1 1    2    2   43 o   15.682   2.5057  103.434   26.221   97.911   28.388  135.525   68.429   14.735   2.1697   16.628   4.5173 -1.892552 5.011329 
1 1 1    2    3    0 o  413.152   12.380 77163.53  4489.21 87713.45  6352.41 66638.20  6345.00  442.029   16.234  384.274   18.696 -0.000000 0.000000 
1 1 1    2    3    1 o  414.341   8.7504 77189.55  3196.41 87713.02  4520.41 66666.11  4520.41  442.944   11.493  385.737   13.198 57.20651 17.50075 
1 1 1    2    3    2 o  432.509   11.880 88100.57  4183.42 95220.39  5125.24 73887.83  7241.34  461.266   12.513  403.752   20.198 57.51389 23.76058 
1 1 1    2    3    3 o  372.964   11.014 62160.29  3647.61 62160.29  3647.61   0.0000   0.0000  372.964   11.014  ?   ?       ?      ? 
1 1 1    2    3    4 o  307.567   9.1442 42212.72  2497.30 42212.72  2497.30   0.0000   0.0000  307.567   9.1442  ?   ?       ?      ? 
1 1 1    2    3    5 o  240.182   6.2868 26035.73  1261.06 26641.13  1550.75 24853.77  2166.82  244.565   7.1410  235.799   10.349 8.765961 12.57358 
1 1 1    2    3    6 f  161.344   6.9584 11595.08  996.882   0.0000   0.0000 11595.08  996.882  ?   ?   161.344   6.9584      ?      ? 
1 1 1    2    3    7 o   90.686   2.2563  3660.77  181.309  3522.42  261.827  3788.23  251.314   89.034   3.3119   92.338   3.0652 -3.304024 4.512626 
1 1 1    2    3    8 o  147.143   3.9239  9827.79  435.371  9300.96  882.986  9997.01  500.431  144.349   6.8890  149.937   3.7588 -5.587585 7.847718 
1 1 1    2    3    9 o  118.612   3.5343  6435.63  342.764  5804.79  603.362  6736.23  416.498  114.138   5.9534  123.086   3.8108 -8.947945 7.068583 
1 1 1    2    3   10 o  278.361   7.2176 34628.02  1679.02 34761.77  2918.55 34561.85  2052.72  278.408   11.806  278.313   8.3063 0.9524536E-01 14.43520 
1 1 1    2    3   11 f  360.020   5.8024 57577.70  1837.96 59014.18  2810.21 56503.94  2429.65  363.853   8.6982  356.188   7.6821 7.665009 11.60486 
1 1 1    2    3   12 o  180.695   3.0441 14510.92  482.916 14487.76  740.317 14528.07  637.133  180.558   4.6176  180.831   3.9680 -0.2734985 6.088280 
1 1 1    2    3   13 o  275.736   5.2816 33718.16  1268.07 34424.70  2009.61 33250.72  1634.58  278.067   8.1391  273.405   6.7331 4.661896 10.56313 
1 1 1    2    3   14 f  253.510   4.6980 28840.81  994.207 29350.84  1219.96 27832.26  1715.53  256.961   5.3468  250.059   7.7263 6.901764 9.395921 
1 1 1    2    3   15 o  257.368   4.7016 29350.89  1016.91 29092.03  1247.84 29862.74  1754.66  255.780   5.4943  258.956   7.6310 -3.176132 9.403131 
1 1 1    2    3   16 o  218.547   3.9994 21152.64  735.120 20963.02  902.737 21525.90  1266.55  217.161   4.6816  219.933   6.4856 -2.771866 7.998743 
1 1 1    2    3   17 o  349.275   6.7176 54504.69  2039.89 54731.44  2633.32 54164.46  3225.67  350.374   8.4642  348.176   10.434 2.197266 13.43515 
1 1 1    2    3   18 o  315.924   5.0811 44502.62  1410.89 44499.34  1867.19 44506.99  2153.99  316.007   6.6544  315.841   7.6805 0.1661682 10.16223 
1 1 1    2    3   19 o  188.457   3.1717 15785.95  525.811 15706.25  696.815 15891.33  801.302  187.929   4.1758  188.985   4.7751 -1.055374 6.343417 
1 1 1    2    3   20 o  296.442   4.7815 39217.63  1245.92 39211.53  1649.29 39225.74  1901.51  296.524   6.2640  296.359   7.2259 0.1644897 9.563049 
1 1 1    2    3   21 o  152.668   2.3780 10363.66  322.345 10500.04  457.315 10229.00  454.428  153.667   3.3516  151.669   3.3743 1.997879 4.755931 
1 1 1    2    3   22 o   65.716   1.2895  1919.18   75.209  1884.92  107.462  1952.07  105.293   65.140   1.8579   66.292   1.7888 -1.151672 2.579050 
1 1 1    2    3   23 o   75.465   1.7554  2583.13  109.577  2385.03  190.134  2681.65  134.085   73.238   2.9237   77.692   1.9436 -4.453865 3.510826 
1 1 1    2    3   24 o  113.521   2.6436  5729.04  266.472   0.0000   0.0000  5729.04  266.472  ?   ?   113.521   2.6436      ?      ? 
1 1 1    2    3   25 o   15.381   2.1751  115.648   24.710   91.266   50.602  123.283   28.316   14.106   3.9063   16.657   1.9145 -2.551185 4.350189 
1 1 1    2    3   26 o  110.836   1.8574  5463.54  182.767  5395.53  259.723  5530.25  257.237  110.150   2.6555  111.521   2.5977 -1.370651 3.714779 
1 1 1    2    3   27 o  279.505   4.1666 34959.16  1034.01 35479.61  1463.78 34440.81  1460.84  281.596   5.8541  277.415   5.9305 4.181122 8.333149 
1 1 1    2    3   28 o  187.805   2.8567 15731.59  476.377 15829.90  675.065 15634.07  672.341  188.390   4.0355  187.220   4.0444 1.170822 5.713380 
1 1 1    2    3   29 o   72.828   1.6763  2351.10  103.970  2330.37  129.548  2388.62  174.280   72.398   2.0152   73.257   2.6792 -0.8594131 3.352508 
1 1 1    2    3   30 o   99.039   2.0634  4385.80  172.540  4416.56  213.644  4328.11  292.578   99.602   2.4157   98.476   3.3460 1.126244 4.126876 
1 1 1    2    3   31 o   64.174   1.6323  1824.39   87.129  1807.34  105.826  1860.26  153.514   63.743   1.8697   64.606   2.6760 -0.8628197 3.264503 
1 1 1    2    3   32 o   93.555   2.1094  3873.17  171.487  3737.24  219.196  4087.64  275.329   91.512   2.6975   95.597   3.2436 -4.084549 4.218708 
1 1 1    2    3   33 o   81.596   1.6301  2950.39  117.192  2826.06  154.999  3116.34  179.065   79.620   2.1924   83.573   2.4130 -3.952957 3.260267 
1 1 1    2    3   34 o   47.363   1.5866  1006.13   63.185  983.573  107.791  1017.94   77.988   46.919   2.5873   47.807   1.8372 -0.8876534 3.173247 
1 1 1    2    3   35 o   18.718   1.1035  156.029   18.325  154.046   26.353  157.885   25.500   18.601   1.5955   18.834   1.5248 -0.2326279 2.206937 
1 1 1    2    3   36 f   12.557   2.2238   72.915   19.252   63.962   51.526   74.368   20.755   12.198   4.0628   12.917   1.8096 -0.7197227 4.447550 
1 1 1    2    3   37 o   74.550   2.4002  2488.03  158.887   0.0000   0.0000  2488.03  158.887  ?   ?    74.550   2.4002      ?      ? 
1 1 1    2    3   38 o   41.775   1.2426  781.349   45.506  759.784   69.643  797.416   60.113   41.253   1.9013   42.296   1.6006 -1.043636 2.485290 
1 1 1    2    3   39 o   30.471   1.0976  413.123   29.535  421.516   44.327  406.422   39.608   30.743   1.6238   30.199   1.4771 0.5436573 2.195140 
1 1 1    2    3   40 o   17.763   1.2590  140.976   19.856  143.531   28.247  138.481   27.916   17.922   1.7750   17.603   1.7860 0.3188152 2.518020 
1 1 1    2    3   41 o   37.885   1.4149  648.188   45.314  657.159   56.316  631.715   76.317   38.326   1.6549   37.444   2.2954 0.8815079 2.829722 
1 1 1    2    3   42 o   72.198   2.4054  2495.80  122.055  2567.30  137.355  2227.43  266.110   75.555   2.0474   68.842   4.3533 6.713127 4.810744 
1 1 1    2    3   43 o   9.8122   1.9571   45.617   17.759   50.159   22.951   38.839   28.036   10.318   2.5255   9.3063   2.9905 1.011877 3.914265 
1 1 1    2    4    0 f  556.336   16.845 141023.80  8214.75 161433.00 11619.30 120627.90 11615.52  597.865   21.954  514.807   25.554 -0.000000 0.000000 
1 1 1    2    4    1 o  528.232   11.148 125955.30  5206.45 112709.20  7363.14 139200.50  7362.92  499.992   16.585  556.472   14.901 -56.48004 22.29591 
1 1 1    2    4    2 f  159.492   3.5430 11314.20  501.510 11724.90  709.203 10903.41  709.281  162.393   4.9183  156.592   5.1011 5.800659 7.085987 
1 1 1    2    4    3 o   71.820   2.4228  2295.88  146.027  2304.46  179.463  2279.07  251.206   72.028   2.8060   71.613   3.9505 0.4151535 4.845654 
1 1 1    2    4    4 o  181.096   5.6136 14589.81  902.687 14589.81  902.687   0.0000   0.0000  181.096   5.6136  ?   ?       ?      ? 
1 1 1    2    4    5 o  351.155   10.460 55144.75  3261.43 55144.75  3261.43   0.0000   0.0000  351.155   10.460  ?   ?       ?      ? 
1 1 1    2    4    6 f  229.335   6.9913 23537.64  1422.58 22529.27  2015.63 24538.43  2008.04  224.399   10.116  234.272   9.6531 -9.872787 13.98266 
1 1 1    2    4    7 o  317.928   9.6851 45740.08  2732.59 44254.73  3878.95 47203.45  3850.14  312.683   13.971  323.173   13.417 -10.48969 19.37018 
1 1 1    2    4    8 o  201.979   4.3240 18188.65  775.430 18464.62  1103.76 17919.70  1089.62  203.492   6.1086  200.465   6.1214 3.026993 8.647950 
1 1 1    2    4    9 o   59.635   2.0683  1550.50  100.938  1655.85  185.341  1506.08  120.351   61.041   3.4195   58.230   2.3276 2.810627 4.136553 
1 1 1    2    4   10 o  147.057   3.4669  8837.08  431.785 12458.84  764.517  7140.72  523.223  167.378   5.1440  126.735   4.6495 40.64299 6.933877 
1 1 1    2    4   11 o  370.819   7.1474 61968.14  2293.06 64342.84  2961.84 58415.17  3622.87  379.997   8.7780  361.641   11.282 18.35590 14.29473 
1 1 1    2    4   12 o  462.991   7.5911 95568.90  3089.08 96223.41  4723.62 95079.81  4083.24  464.213   11.460  461.770   9.9585 2.443298 15.18211 
1 1 1    2    4   13 o  301.034   5.5286 40456.39  1392.54 40698.75  1707.42 39974.91  2406.55  302.514   6.3564  299.553   9.0477 2.961578 11.05729 
1 1 1    2    4   14 o  195.074   3.3694 16911.20  583.610 17113.90  828.037 16711.10  822.687  196.236   4.7521  193.911   4.7780 2.324158 6.738829 
1 1 1    2    4   15 o  338.274   6.0479 50200.92  1726.69 48502.04  2116.71 53580.04  2985.25  330.049   7.2226  346.498   9.7028 -16.44815 12.09587 
1 1 1    2    4   16 o   93.369   1.7361  3880.70  142.534  3938.99  189.629  3805.00  216.103   94.179   2.2676   92.559   2.6294 1.620178 3.472156 
1 1 1    2    4   17 o  152.607   2.5548 10301.79  343.782  9973.26  456.771 10731.05  522.119  149.820   3.4336  155.394   3.7840 -5.574402 5.109586 
1 1 1    2    4   18 o  281.598   5.3323 35313.64  1307.47 35068.38  1688.26 35681.20  2066.72  280.507   6.7781  282.689   8.2336 -2.182007 10.66464 
1 1 1    2    4   19 o  193.481   4.7399 17130.85  645.808 17423.73  723.394 15980.97  1433.35  197.934   4.1159  189.029   8.5396 8.905807 9.479794 
1 1 1    2    4   20 o   18.645   1.0274  154.492   16.972  152.728   24.768  156.053   23.303   18.545   1.5041   18.746   1.4000 -0.2010975 2.054797 
1 1 1    2    4   21 o  163.880   2.5604 11946.85  372.572 12005.28  528.808 11889.25  525.006  164.277   3.6252  163.482   3.6167 0.7950287 5.120787 
1 1 1    2    4   22 o  126.439   2.3315  7108.39  261.719  7272.60  373.469  6949.92  366.872  127.874   3.2892  125.004   3.3052 2.870071 4.662969 
1 1 1    2    4   23 o   35.847   1.2946  590.600   38.114  516.897   65.987  627.498   46.690   34.106   2.1789   37.588   1.3989 -3.481770 2.589296 
1 1 1    2    4   24 f   99.003   2.9788  4383.33  243.978  4320.87  430.635  4412.85  296.081   98.419   4.9277   99.588   3.3483 -1.168922 5.957625 
1 1 1    2    4   25 o  119.177   2.4144  6273.74  240.166  6463.33  421.391  6182.52  292.283  120.450   3.9400  117.905   2.7918 2.545349 4.828824 
1 1 1    2    4   26 o   47.187   1.1317  988.051   47.389  1033.56   68.237  945.654   65.862   48.235   1.5932   46.138   1.6076 2.097084 2.263348 
1 1 1    2    4   27 o  115.876   2.0413  5987.45  208.153  6085.87  277.724  5861.30  314.427  116.981   2.6737  114.770   3.0854 2.210846 4.082663 
1 1 1    2    4   28 o   43.093   1.1984  827.732   45.617  853.981   62.021  796.797   67.331   43.842   1.5932   42.344   1.7908 1.497395 2.396885 
1 1 1    2    4   29 o  167.976   2.6345 12590.08  392.866 12933.73  557.511 12251.11  553.700  170.261   3.6877  165.690   3.7635 4.570862 5.269058 
1 1 1    2    4   30 o   28.764   1.2877  367.728   31.698  367.176   39.818  368.683   52.373   28.741   1.5603   28.787   2.0489 -0.4631805E-01 2.575389 
1 1 1    2    4   31 o  160.773   4.2578 11772.72  522.075 11840.67  602.066 11566.76  1048.20  162.532   4.1718  159.014   7.4237 3.517883 8.515609 
1 1 1    2    4   32 o   85.369   1.8924  3229.74  136.107  3180.99  167.236  3325.38  234.242   84.491   2.2291   86.248   3.0587 -1.757416 3.784758 
1 1 1    2    4   33 o   49.921   1.2959  1105.39   56.974  1077.52   75.468  1142.32   86.879   49.200   1.7275   50.642   1.9321 -1.441334 2.591731 
1 1 1    2    4   34 o   55.601   1.6042  1374.54   78.387  1346.78  103.219  1412.36  120.487   54.958   2.1151   56.244   2.4125 -1.285774 3.208458 
1 1 1    2    4   35 o   6.8217   1.5727   15.394   11.288   33.666   18.898   5.2605   14.074   8.5614   2.3931   5.0820   2.0413 3.479410 3.145420 
1 1 1    2    4   36 o   17.475   1.3589  137.094   20.909  127.406   30.968  145.211   28.344   16.898   2.0639   18.052   1.7683 -1.154135 2.717861 
1 1 1    2    4   37 o   60.715   1.5294  1647.37   82.430  1669.03  118.305  1626.93  114.916   61.100   2.1806   60.331   2.1451 0.7688370 3.058869 
1 1 1    2    4   38 o   24.574   1.4445  280.053   28.900  243.205   50.649  297.841   35.191   23.295   2.4486   25.853   1.5330 -2.558064 2.888916 
1 1 1    2    4   39 o   60.333   1.5142  1629.13   81.118  1639.95  115.069  1618.43  114.372   60.532   2.1409   60.133   2.1420 0.3986702 3.028430 
1 1 1    2    4   40 o   26.165   1.3289  306.210   30.873  309.854   43.924  302.651   43.403   26.319   1.8796   26.011   1.8792 0.3076687 2.657833 
1 1 1    2    4   41 o   26.315   1.2654  309.903   29.265  307.939   38.663  312.537   44.783   26.234   1.6597   26.396   1.9107 -0.1619663 2.530891 
1 1 1    2    4   42 o   18.815   1.5594  158.781   25.617  155.449   33.175  163.702   40.316   18.595   2.0092   19.034   2.3854 -0.4388275 3.118808 
1 1 1    2    4   43 o   78.569   1.8645  2822.96  123.073  2862.57  152.040  2747.67  209.609   79.677   2.1490   77.461   3.0475 2.216072 3.729019 
1 1 1    2    5    0 o  321.772   9.7524 46602.36  2764.42 51075.95  3909.82 42130.30  3909.15  337.514   13.091  306.030   14.459 -0.000000 0.000000 
1 1 1    2    5    1 o  217.055   5.8218 21232.24  1051.81 21674.60  1288.38 20348.25  1821.30  220.649   6.5759  213.460   9.6090 7.189087 11.64370 
1 1 1    2    5    2 o  245.999   5.2639 26977.25  1148.92 25785.00  1625.95 28166.15  1623.68  240.547   7.6124  251.450   7.2722 -10.90231 10.52773 
1 1 1    2    5    3 o  334.051   9.9577 49865.34  2953.65 49865.34  2953.65   0.0000   0.0000  334.051   9.9577  ?   ?       ?      ? 
1 1 1    2    5    4 o  122.452   4.0296  6664.71  438.138  6664.71  438.138   0.0000   0.0000  122.452   4.0296  ?   ?       ?      ? 
1 1 1    2    5    5 o   54.196   2.4979  1315.10  119.022  1110.03  169.119  1516.36  167.538   49.974   3.8112   58.418   3.2298 -8.444260 4.995718 
1 1 1    2    5    6 o  302.609   9.1424 41361.69  2453.77 43629.30  3471.85 39098.53  3468.46  311.038   12.571  294.181   13.278 16.85690 18.28481 
1 1 1    2    5    7 o  234.263   7.1552 24669.08  1487.87 23976.83  2106.71 25358.00  2101.63  230.940   10.274  237.587   9.9620 -6.646744 14.31041 
1 1 1    2    5    8 o  205.016   6.3059 18727.56  1147.95   0.0000   0.0000 18727.56  1147.95  ?   ?   205.016   6.3059      ?      ? 
1 1 1    2    5    9 o  267.998   7.3353 32883.94  1619.33 30012.22  2819.56 34297.38  1978.11  258.667   12.276  277.329   8.0328 -18.66165 14.67053 
1 1 1    2    5   10 o  389.202   10.156 67044.80  3332.53 65098.75  4085.68 70913.16  5760.35  381.485   12.061  396.918   16.344 -15.43240 20.31286 
1 1 1    2    5   11 o  182.888   3.6207 14751.71  579.085 14234.09  750.247 15514.59  910.805  178.966   4.7211  186.810   5.4909 -7.843872 7.241457 
1 1 1    2    5   12 o  245.402   6.4337 26852.07  1320.51 26894.00  1616.74 26768.05  2288.74  245.835   7.4065  244.969   10.522 0.8664093 12.86740 
1 1 1    2    5   13 o  539.348   9.3920 130316.10  4487.05 140688.09  6345.35 119942.20  6345.94  561.007   12.738  517.688   13.805 43.31946 18.78405 
1 1 1    2    5   14 o  192.625   4.0424 16813.04  669.973 17950.60  865.325 15110.58  1058.60  200.958   4.8494  184.292   6.4690 16.66605 8.084877 
1 1 1    2    5   15 o  478.367   8.6258 101684.70  3466.88 100119.30  4247.68 104808.10  6000.19  473.518   10.103  483.216   13.984 -9.697815 17.25167 
1 1 1    2    5   16 o  335.565   5.4752 49955.51  1617.80 48658.65  2141.21 51680.68  2469.61  330.573   7.2947  340.557   8.1668 -9.984741 10.95033 
1 1 1    2    5   17 o  342.060   5.4234 51927.70  1634.41 50194.63  2164.35 54227.39  2493.19  335.534   7.2645  348.585   8.0549 -13.05048 10.84689 
1 1 1    2    5   18 o   91.061   2.0533  3680.59  162.850  3665.73  210.502  3702.74  257.005   90.839   2.6097   91.284   3.1708 -0.4444733 4.106640 
1 1 1    2    5   19 f  253.748   4.0712 28631.46  908.994 28267.95  1203.53 29114.19  1386.91  251.934   5.3800  255.561   6.1118 -3.626755 8.142396 
1 1 1    2    5   20 o  268.157   5.2147 32137.86  1217.00 32153.32  1572.85 32114.79  1921.14  268.411   6.5994  267.903   8.0760 0.5081482 10.42943 
1 1 1    2    5   21 o  125.018   2.2132  6964.39  242.556  6856.75  372.532  7043.60  319.576  124.162   3.3790  125.874   2.8592 -1.712837 4.426407 
1 1 1    2    5   22 o  173.359   3.2072 13314.43  466.404 13615.32  808.693 13164.46  570.923  174.723   5.2125  171.995   3.7383 2.728012 6.414465 
1 1 1    2    5   23 o   71.851   1.5895  2298.23  101.228  2194.68  145.316  2395.86  141.094   70.273   2.3288   73.428   2.1640 -3.155334 3.179062 
1 1 1    2    5   24 o  146.674   2.6776  9577.47  348.667  9695.73  498.596  9464.29  487.763  147.557   3.8054  145.790   3.7679 1.767502 5.355191 
1 1 1    2    5   25 o  138.930   2.6488  8428.55  308.846  9105.10  541.699  8102.72  375.932  142.915   4.2687  134.945   3.1374 7.969498 5.297633 
1 1 1    2    5   26 o   45.673   1.5078  919.503   58.317  951.949   99.443  902.496   71.996   46.276   2.4201   45.070   1.7990 1.205200 3.015512 
1 1 1    2    5   27 o   47.018   1.2574  978.736   52.388  928.940   71.331  1037.05   77.192   45.724   1.7569   48.311   1.7995 -2.586628 2.514898 
1 1 1    2    5   28 o   36.327   1.1426  586.307   36.854  582.838   51.797  589.864   52.449   36.218   1.6106   36.436   1.6212 -0.2174416 2.285233 
1 1 1    2    5   29 o  121.420   2.1568  6562.75  230.598  6525.04  306.561  6611.89  349.964  121.045   2.8522  121.795   3.2360 -0.7493820 4.313568 
1 1 1    2    5   30 o   57.951   1.8227  1416.45   78.947  1353.67   89.090  1646.01  170.370   55.170   1.8186   60.732   3.1593 -5.561234 3.645333 
1 1 1    2    5   31 o   97.162   1.9568  4208.93  168.780  4345.47  240.348  4076.10  237.068   98.721   2.7419   95.604   2.7926 3.116341 3.913639 
1 1 1    2    5   32 o   8.7562   1.8886   33.753   15.790   37.701   24.921   31.105   20.409   9.1779   2.8016   8.3345   2.5333 0.8434572 3.777106 
1 1 1    2    5   33 o   76.042   1.9700  2614.02  127.842  2476.70  209.327  2695.71  161.449   74.354   3.1706   77.731   2.3391 -3.376762 3.940063 
1 1 1    2    5   34 o   36.859   1.4280  603.471   46.054  618.036   71.899  593.337   59.971   37.222   2.1754   36.495   1.8507 0.7276421 2.856063 
1 1 1    2    5   35 o   35.372   1.4858  569.568   45.372  617.094   59.250  502.181   70.552   37.216   1.7930   33.528   2.3698 3.687855 2.971674 
1 1 1    2    5   36 o   45.192   1.2634  909.709   50.377  906.039   67.481  914.329   75.715   45.099   1.6851   45.285   1.8829 -0.1868744 2.526880 
1 1 1    2    5   37 o   42.299   1.1572  797.537   43.451  798.196   62.181  796.907   60.744   42.314   1.6549   42.284   1.6178 0.3036499E-01 2.314365 
1 1 1    2    5   38 o   48.538   1.7477  1057.05   75.260  1010.31  106.631  1103.44  106.237   47.456   2.5305   49.619   2.4113 -2.162613 3.495343 
1 1 1    2    5   39 o   28.560   1.3401  365.869   33.845  344.779   49.209  384.803   46.625   27.766   1.9959   29.354   1.7888 -1.588352 2.680231 
1 1 1    2    5   40 o   60.599   1.7229  1637.58   90.814  1581.83  116.342  1724.53  145.290   59.363   2.2072   61.835   2.6461 -2.472202 3.445815 
1 1 1    2    5   41 o   37.531   1.3585  631.778   45.239  664.033   64.414  600.383   63.550   38.484   1.8850   36.579   1.9566 1.904728 2.716914 
1 1 1    2    5   42 o   18.812   1.4899  162.272   24.408  184.482   33.119  135.872   36.109   20.278   1.8394   17.346   2.3443 2.931719 2.979807 
1 1 1    2    6    0 o  420.552   12.644 79837.75  4700.02 77096.88  6647.06 82578.24  6646.60  413.172   18.199  427.932   17.559 -0.000000 0.000000 
1 1 1    2    6    1 o  341.269   8.5424 50854.23  2469.46 47867.25  3025.70 56813.58  4273.75  327.104   10.417  355.434   13.541 -28.32953 17.08478 
1 1 1    2    6    2 o  216.773   6.6088 20928.74  1272.08 20928.74  1272.08   0.0000   0.0000  216.773   6.6088  ?   ?       ?      ? 
1 1 1    2    6    3 o  395.910   10.276 70725.32  3403.09 70717.10  4168.06 70741.76  5893.94  396.955   11.825  394.866   16.810 2.088562 20.55274 
1 1 1    2    6    4 o  205.378   5.5243 18996.03  945.007 19324.89  1157.27 18337.90  1637.16  208.269   6.2578  202.488   9.1056 5.781097 11.04860 
1 1 1    2    6    5 o  102.062   3.5322  4641.72  319.608  4952.75  452.923  4333.24  451.070  105.480   4.8358   98.645   5.1497 6.834663 7.064317 
1 1 1    2    6    6 o  198.547   6.1251 17653.31  1079.84 17701.54  1528.73 17605.29  1525.53  198.818   8.6594  198.276   8.6649 0.5423584 12.25019 
1 1 1    2    6    7 o   47.313   3.3141  994.800  139.230   0.0000   0.0000  994.800  139.230  ?   ?    47.313   3.3141      ?      ? 
1 1 1    2    6    8 f  216.274   9.3236 20892.65  1790.50 20892.65  1790.50   0.0000   0.0000  216.274   9.3236  ?   ?       ?      ? 
1 1 1    2    6    9 o  280.973   7.2089 34920.86  1703.84 34244.56  2088.00 36268.68  2947.67  277.183   8.4836  284.763   11.658 -7.579803 14.41773 
1 1 1    2    6   10 o  196.982   5.1912 17266.78  852.099 17274.69  1489.16 17262.94  1039.00  196.932   8.5160  197.031   5.9388 -0.9834290E-01 10.38230 
1 1 1    2    6   11 o  327.825   8.5716 47559.96  2365.92 46606.67  2901.84 49450.11  4086.09  323.287   10.109  332.363   13.846 -9.075531 17.14316 
1 1 1    2    6   12 o  429.411   10.647 82329.28  3518.08 82014.90  4062.25 83272.58  7036.60  428.782   10.670  430.040   18.428 -1.258148 21.29353 
1 1 1    2    6   13 o  305.067   5.8208 41344.89  1547.71 40927.46  2000.92 41966.61  2441.95  303.241   7.4312  306.893   8.9612 -3.651794 11.64152 
1 1 1    2    6   14 o  122.485   3.4802  6898.29  322.603  7122.61  372.926  6231.27  643.061  126.622   3.3169  118.349   6.1193 8.273743 6.960435 
1 1 1    2    6   15 o  663.903   17.443 200454.70  9722.34 196639.91 11907.26 208084.70 16839.96  657.961   20.381  669.844   28.313 -11.88336 34.88551 
1 1 1    2    6   16 o   70.365   2.2674  2191.23  122.555  2182.96  141.311  2216.32  246.180   70.109   2.2699   70.620   3.9259 -0.5110168 4.534891 
1 1 1    2    6   17 o   99.905   2.1630  4460.80  188.371  4579.68  245.951  4292.12  292.971  101.533   2.7281   98.278   3.3573 3.254921 4.325926 
1 1 1    2    6   18 o  184.956   3.4002 15084.74  529.704 14797.71  649.979 15652.33  914.031  182.423   4.0127  187.489   5.4903 -5.066086 6.800402 
1 1 1    2    6   19 o  118.765   2.4547  6281.28  253.901  6216.55  399.064  6325.31  329.105  118.233   3.8012  119.296   3.1069 -1.062340 4.909346 
1 1 1    2    6   20 o  156.083   3.1449 10834.19  427.804 10788.98  553.766 10901.12  673.736  155.719   4.0050  156.447   4.8499 -0.7281494 6.289816 
1 1 1    2    6   21 o   63.899   1.3751  1823.21   76.818  1758.09  118.421  1870.52  100.936   62.905   2.1201   64.893   1.7517 -1.987724 2.750156 
1 1 1    2    6   22 f  192.678   3.1495 16490.73  533.775 16888.44  816.868 16194.37  705.140  194.658   4.7260  190.699   4.1643 3.959061 6.298944 
1 1 1    2    6   23 o   42.997   1.1010  818.773   41.940  855.435   61.857  787.578   57.059   43.885   1.5874   42.109   1.5260 1.775799 2.201965 
1 1 1    2    6   24 o   55.726   1.3739  1376.87   67.908  1455.66   98.679  1305.99   93.595   57.237   1.9416   54.214   1.9443 3.022354 2.747728 
1 1 1    2    6   25 o  168.656   2.9943 12679.93  447.927 13493.07  639.014 11894.45  628.056  173.988   4.1363  163.325   4.3307 10.66264 5.988639 
1 1 1    2    6   26 o  133.835   2.7853  7960.39  322.991  8064.49  518.297  7894.30  412.989  134.501   4.3398  133.169   3.4926 1.331207 5.570645 
1 1 1    2    6   27 o  254.371   4.0850 28806.87  915.159 30334.06  1400.01 27667.43  1209.29  260.108   6.0617  248.635   5.4775 11.47260 8.169908 
1 1 1    2    6   28 o  117.071   2.0918  6098.75  215.700  6076.41  287.147  6127.67  326.771  116.845   2.7676  117.296   3.1374 -0.4506912 4.183687 
1 1 1    2    6   29 o   91.720   1.9320  3695.56  150.690  3576.73  186.424  3919.55  255.950   89.658   2.3417   93.782   3.0736 -4.123924 3.864026 
1 1 1    2    6   30 o   26.544   1.2583  313.330   29.658  312.387   41.813  314.285   42.072   26.504   1.7767   26.584   1.7823 -0.8027649E-01 2.516638 
1 1 1    2    6   31 o   55.192   1.3193  1355.77   64.430  1360.72   87.621  1349.94   95.069   55.307   1.7842   55.077   1.9439 0.2296906 2.638618 
1 1 1    2    6   32 o   61.322   1.6465  1662.24   87.731  1745.48  140.769  1609.38  112.182   62.542   2.5348   60.102   2.1021 2.440033 3.293021 
1 1 1    2    6   33 o   49.801   2.5191  1083.51  102.106  1190.55  190.275  1040.22  121.004   51.374   4.1711   48.227   2.8257 3.146431 5.038130 
1 1 1    2    6   34 o   18.833   2.1452  162.771   34.640  174.017   46.808  149.155   51.506   19.724   2.6726   17.942   3.3564 1.782400 4.290488 
1 1 1    2    6   35 o   67.778   1.4859  2053.30   88.570  2074.94  117.758  2025.12  134.399   68.215   1.9441   67.342   2.2476 0.8731003 2.971784 
1 1 1    2    6   36 o   51.971   1.5151  1212.17   65.925  1224.65   80.985  1187.68  113.504   52.421   1.7399   51.522   2.4810 0.8982964 3.030289 
1 1 1    2    6   37 o   73.230   1.5550  2393.66  100.360  2361.15  133.604  2435.77  152.038   72.690   2.0699   73.769   2.3211 -1.078453 3.110013 
1 1 1    2    6   38 o   30.481   1.4832  416.401   38.981  419.238   49.627  411.832   62.984   30.644   1.8238   30.318   2.3396 0.3258629 2.966465 
1 1 1    2    6   39 o   29.985   1.5224  392.006   39.951  340.125   51.473  470.610   63.358   27.563   2.1032   32.408   2.2017 -4.845806 3.044799 
1 1 1    2    6   40 o   46.745   1.4251  979.247   59.136  999.533   84.896  960.127   82.419   47.213   2.0251   46.277   2.0058 0.9356728 2.850266 
1 1 1    2    6   41 o   48.715   1.3289  1054.04   56.890  999.049   74.480  1131.05   88.145   47.229   1.7760   50.200   1.9774 -2.970913 2.657899 
1 1 1    2    6   42 o   5.0684   1.6655 -23.5863   17.885 -30.7306   23.660 -14.0608   27.320   4.4871   2.1396   5.6498   2.5531 -1.162704 3.331044 
1 1 1    2    7    0 o  227.935   9.8690 23301.91  1988.90 23301.91  1988.90   0.0000   0.0000  227.935   9.8690  227.935   9.8690 -0.000000 0.000000 
1 1 1    2    7    1 o  154.106   4.8647 10593.04  665.525 10889.29  943.955 10300.23  938.458  156.256   6.8035  151.955   6.9553 4.300705 9.729477 
1 1 1    2    7    2 o  119.669   3.9999  6391.41  423.794  6954.90  599.688  5829.25  598.984  124.965   5.4044  114.372   5.8981 10.59293 7.999702 
1 1 1    2    7    3 o  110.958   3.2348  5457.69  300.731  5413.77  367.941  5546.06  521.953  110.334   3.7557  111.583   5.2680 -1.249451 6.469700 
1 1 1    2    7    4 o  232.914   6.1086 24235.82  1191.48 24113.68  1458.60 24480.76  2065.55  232.370   7.0692  233.459   9.9642 -1.088989 12.21715 
1 1 1    2    7    5 o   21.504   3.0096  205.491   57.466   0.0000   0.0000  205.491   57.466  ?   ?    21.504   3.0096      ?      ? 
1 1 1    2    7    6 o   37.645   3.1393  629.665  104.936   0.0000   0.0000  629.665  104.936  ?   ?    37.645   3.1393      ?      ? 
1 1 1    2    7    7 f  248.341   10.633 27584.79  2344.74   0.0000   0.0000 27584.79  2344.74  ?   ?   248.341   10.633      ?      ? 
1 1 1    2    7    8 f  169.970   5.3082 12864.63  801.084 13037.99  1134.11 12692.01  1131.70  171.116   7.4642  168.824   7.5494 2.291321 10.61634 
1 1 1    2    7    9 o  268.414   6.8744 31776.59  1552.57 31063.57  1901.70 33201.76  2688.57  264.121   8.1087  272.707   11.103 -8.585388 13.74876 
1 1 1    2    7   10 o  378.731   9.4525 62662.01  3028.84 59429.72  3710.48 69116.92  5243.50  364.828   11.454  392.634   15.040 -27.80576 18.90492 
1 1 1    2    7   11 o  296.373   7.6280 38986.29  1898.20 38575.85  2326.42 39803.76  3283.24  294.280   8.9031  298.465   12.389 -4.185120 15.25597 
1 1 1    2    7   12 o  173.583   4.3424 13270.69  587.687 13133.06  681.837 13668.37  1159.04  171.916   4.4666  175.250   7.4482 -3.333633 8.684871 
1 1 1    2    7   13 o  460.746   11.843 94352.14  4593.25 91670.63  5623.70 99725.78  7960.99  452.058   14.010  469.435   19.099 -17.37683 23.68649 
1 1 1    2    7   14 o  148.432   4.7285  9793.91  623.217  9793.91  623.217   0.0000   0.0000  148.432   4.7285  ?   ?       ?      ? 
1 1 1    2    7   15 o  129.708   4.2384  7476.92  488.145  7476.92  488.145   0.0000   0.0000  129.708   4.2384  ?   ?       ?      ? 
1 1 1    2    7   16 o   86.843   2.6503  3329.51  192.544  3285.68  234.910  3419.23  336.106   85.994   3.0764   87.692   4.3165 -1.697716 5.300622 
1 1 1    2    7   17 o  159.547   3.2179 11414.72  444.211 10891.80  704.428 11759.93  572.355  156.453   5.0707  162.640   3.9633 -6.186462 6.435783 
1 1 1    2    7   18 o   52.100   1.6794  1220.34   76.711  1027.96  110.728  1397.89  106.374   48.101   2.5925   56.099   2.1355 -7.997864 3.358789 
1 1 1    2    7   19 o  209.466   4.4639 19590.01  828.607 21094.79  1175.49 18103.87  1168.19  217.503   6.0865  201.428   6.5314 16.07468 8.927800 
1 1 1    2    7   20 o  232.307   4.9444 24146.21  1019.39 25138.02  1446.29 23167.06  1437.02  237.079   6.8703  227.536   7.1126 9.543579 9.888897 
1 1 1    2    7   21 o   12.829   1.4756   75.254   16.188   65.630   23.825   83.506   22.062   11.948   2.3294   13.711   1.8121 -1.762713 2.951260 
1 1 1    2    7   22 o  214.149   4.2014 20558.07  782.748 20829.37  1014.22 20158.45  1230.93  216.046   5.2869  212.252   6.5312 3.793762 8.402897 
1 1 1    2    7   23 o   45.129   1.4864  917.287   58.608  993.259   78.361  820.831   88.295   47.283   1.8664   42.976   2.3138 4.307495 2.972757 
1 1 1    2    7   24 o   66.083   1.6016  1971.20   88.762  2037.51  109.899  1846.79  150.538   67.719   1.8277   64.447   2.6306 3.272766 3.203217 
1 1 1    2    7   25 o  112.878   2.1834  5671.97  218.721  5560.62  312.636  5778.72  306.103  111.788   3.1496  113.969   3.0248 -2.181152 4.366880 
1 1 1    2    7   26 o   73.899   1.8591  2422.50  118.555  2453.67  192.359  2403.42  150.546   74.268   2.9169   73.531   2.3058 0.7372742 3.718205 
1 1 1    2    7   27 o  157.734   3.2258 11276.48  439.138 11898.97  567.856 10350.35  692.639  163.353   3.9149  152.115   5.1280 11.23784 6.451616 
1 1 1    2    7   28 o   27.247   1.2075  329.601   29.015  327.056   38.770  332.842   43.747   27.129   1.6095   27.365   1.8004 -0.2357941 2.414909 
1 1 1    2    7   29 o  138.546   2.3979  8564.47  292.319  8544.13  387.992  8591.16  444.560  138.405   3.1571  138.688   3.6100 -0.2821503 4.795758 
1 1 1    2    7   30 o   26.031   1.2766  301.323   29.492  302.547   42.395  300.174   41.054   26.081   1.8306   25.980   1.7796 0.1012115 2.553106 
1 1 1    2    7   31 o   58.626   1.7800  1532.77   92.655  1516.11  131.370  1549.25  130.701   58.307   2.5374   58.945   2.4971 -0.6379128 3.560058 
1 1 1    2    7   32 o   82.054   2.7159  3025.20  183.288  3028.39  327.927  3023.76  221.038   81.896   4.5095   82.212   3.0279 -0.3161316 5.431768 
1 1 1    2    7   33 o   61.804   1.4175  1699.39   77.259  1678.22  103.097  1726.49  116.682   61.379   1.8917   62.229   2.1117 -0.8506584 2.835039 
1 1 1    2    7   34 o   29.063   1.1899  375.782   30.568  372.302   41.213  380.037   45.573   28.918   1.6050   29.208   1.7572 -0.2907486 2.379886 
1 1 1    2    7   35 o   67.195   1.6979  2041.80   95.237  2089.77  117.084  1948.00  163.724   68.456   1.9262   65.933   2.7966 2.523399 3.395735 
1 1 1    2    7   36 o   38.357   1.5046  664.636   50.134  697.226   65.459  618.396   77.972   39.534   1.8647   37.179   2.3618 2.355270 3.009228 
1 1 1    2    7   37 o   69.253   1.7373  2160.15  100.517  2182.98  123.265  2114.82  173.659   69.911   1.9857   68.594   2.8512 1.317207 3.474507 
1 1 1    2    7   38 o   40.009   1.9231  675.459   52.568  652.082   57.651  790.774  128.042   38.231   1.6982   41.786   3.4509 -3.554607 3.846151 
1 1 1    2    7   39 o   27.428   1.6922  339.951   40.919  377.907   57.079  299.817   58.692   29.036   2.2139   25.821   2.5599 3.214863 3.384450 
1 1 1    2    7   40 o   19.222   1.6876  164.445   25.964  161.775   30.579  171.342   49.148   19.006   1.8119   19.437   2.8477 -0.4308434 3.375233 
1 1 1    2    7   41 o   15.772   2.1552  118.316   29.199  146.839   40.409   87.148   42.240   18.021   2.5254   13.522   3.4932 4.498270 4.310450 
1 1 1    2    7   42 o   26.453   2.1595  312.862   48.178  342.967   83.741  297.967   58.902   27.275   3.4577   25.632   2.5880 1.642815 4.318991 
1 1 1    2    8    0 o  334.115   10.076 50372.32  2976.03 48903.42  4204.54 51847.10  4212.95  329.132   14.450  339.098   14.047 -0.000000 0.000000 
1 1 1    2    8    1 o  180.554   5.6072 14568.03  898.918 14392.81  1268.60 14744.72  1273.94  179.459   7.9611  181.649   7.8982 -2.190094 11.21434 
1 1 1    2    8    2 o  122.462   4.0445  6681.75  439.478  6373.60  620.253  6992.42  622.785  119.617   5.8397  125.306   5.5973 -5.689262 8.089017 
1 1 1    2    8    3 o  238.542   7.2604 25497.03  1537.82 25397.64  2174.62 25596.46  2175.00  238.073   10.287  239.011   10.248 -0.9382477 14.52075 
1 1 1    2    8    4 o  195.682   8.5427 17098.17  1484.33   0.0000   0.0000 17098.17  1484.33  ?   ?   195.682   8.5427      ?      ? 
1 1 1    2    8    5 o   67.524   3.8998  2026.38  233.823   0.0000   0.0000  2026.38  233.823  ?   ?    67.524   3.8998      ?      ? 
1 1 1    2    8    6 o  219.184   6.6900 21440.34  1301.97 21221.40  1841.76 21659.05  1840.75  218.059   9.5120  220.309   9.4098 -2.249313 13.37993 
1 1 1    2    8    7 o  331.315   9.9251 49214.93  2919.10 47941.15  4129.17 50487.55  4127.29  326.987   14.222  335.644   13.848 -8.657104 19.85027 
1 1 1    2    8    8 o  234.757   7.1349 24595.63  1485.88 25781.95  2099.17 23404.37  2103.53  240.461   9.8315  229.053   10.343 11.40817 14.26977 
1 1 1    2    8    9 o  246.408   6.2781 26594.30  1304.81 25649.55  1597.79 28485.69  2260.74  240.069   7.4955  252.747   10.073 -12.67786 12.55617 
1 1 1    2    8   10 o  232.135   6.1082 24039.49  1186.08 24120.92  1452.99 23876.87  2053.39  232.847   7.0276  231.422   9.9926 1.424698 12.21637 
1 1 1    2    8   11 o  218.535   5.7530 21245.15  1053.38 21207.78  1290.84 21319.64  1822.46  218.350   6.6579  218.719   9.3840 -0.3687897 11.50591 
1 1 1    2    8   12 o  271.166   8.1847 32877.83  1970.24 32102.66  2789.08 33649.97  2783.61  267.951   11.723  274.381   11.425 -6.429962 16.36937 
1 1 1    2    8   13 o  256.152   6.3922 29197.63  1453.89 29197.63  1453.89   0.0000   0.0000  256.152   6.3922  ?   ?       ?      ? 
1 1 1    2    8   14 o  205.594   5.1399 18793.27  938.327 18793.27  938.327   0.0000   0.0000  205.594   5.1399  ?   ?       ?      ? 
1 1 1    2    8   15 o  268.666   7.9979 32341.71  1907.64 31496.08  2685.20 33203.42  2710.59  265.099   11.407  272.232   11.213 -7.133362 15.99588 
1 1 1    2    8   16 o   45.095   1.5547  908.074   61.845  795.388   88.042  1017.84   86.894   42.317   2.3431   47.872   2.0442 -5.555779 3.109483 
1 1 1    2    8   17 o  108.850   2.2768  5257.41  216.708  5218.23  282.377  5313.56  338.015  108.367   2.9346  109.333   3.4818 -0.9662476 4.553501 
1 1 1    2    8   18 o  169.170   3.6672 12745.30  550.691 13170.70  781.812 12326.41  775.811  171.979   5.1197  166.362   5.2519 5.616562 7.334411 
1 1 1    2    8   19 o  179.307   4.7522 14355.10  716.946 14339.45  882.695 14385.45  1229.03  179.339   5.5431  179.274   7.7207 0.6568909E-01 9.504495 
1 1 1    2    8   20 o   80.612   2.0750  2891.17  147.766  3283.84  211.895  2519.45  206.167   85.950   2.7765   75.274   3.0845 10.67597 4.150073 
1 1 1    2    8   21 o  106.022   2.3084  5017.38  213.660  5099.59  279.074  4900.94  332.125  107.094   2.9347  104.951   3.5640 2.143715 4.616750 
1 1 1    2    8   22 o  264.227   5.1538 31436.85  1183.22 31973.82  1531.23 30641.04  1864.11  267.322   6.4509  261.133   8.0394 6.188568 10.30758 
1 1 1    2    8   23 f   58.942   1.4588  1540.84   76.273  1630.22  110.587  1459.75  105.338   60.569   2.0562   57.314   2.0698 3.254715 2.917582 
1 1 1    2    8   24 o   61.908   1.5119  1703.64   83.018  1696.46  120.159  1710.19  114.832   61.781   2.1904   62.034   2.0847 -0.2527542 3.023861 
1 1 1    2    8   25 o   92.214   1.8877  3778.25  154.467  3975.89  221.495  3591.12  215.525   94.561   2.6379   89.866   2.7010 4.695267 3.775436 
1 1 1    2    8   26 o   30.759   1.2640  420.029   34.434  415.654   46.935  425.130   50.675   30.586   1.7282   30.931   1.8451 -0.3450432 2.528016 
1 1 1    2    8   27 o  112.623   2.6740  5654.13  266.751  6202.54  382.313  5133.88  372.369  117.959   3.6501  107.286   3.9088 10.67353 5.348073 
1 1 1    2    8   28 o  128.774   2.7346  7421.33  304.855  7323.17  487.037  7484.57  390.904  127.990   4.2855  129.558   3.3980 -1.567886 5.469152 
1 1 1    2    8   29 o  109.557   2.9524  5219.90  248.208  5692.16  507.668  5071.55  284.534  112.482   5.0829  106.631   3.0052 5.851372 5.904799 
1 1 1    2    8   30 o   88.950   2.5830  3454.66  175.192  3705.61  360.422  3377.02  200.468   90.850   4.4679   87.050   2.5935 3.800110 5.166075 
1 1 1    2    8   31 o  130.077   3.0181  7614.46  348.210  8093.99  496.246  7149.36  488.727  134.153   4.1659  126.001   4.3682 8.151505 6.036268 
1 1 1    2    8   32 o   92.067   2.1436  3817.44  172.042  3927.13  224.850  3662.52  267.202   93.749   2.7011   90.385   3.3293 3.363678 4.287250 
1 1 1    2    8   33 o   70.674   2.3102  2254.58  127.863  2270.80  149.447  2210.28  246.995   71.325   2.3597   70.023   3.9725 1.301422 4.620472 
1 1 1    2    8   34 o   54.948   1.6589  1366.22   79.416  1457.98  104.936  1243.21  121.497   57.173   2.0670   52.723   2.5952 4.449100 3.317814 
1 1 1    2    8   35 o   78.006   1.9395  2733.74  132.204  2773.68  173.016  2677.71  204.942   78.757   2.4741   77.255   2.9876 1.501328 3.878995 
1 1 1    2    8   36 o   45.132   2.9855  965.881  108.077  833.258  193.221  1026.27  130.380   42.515   5.1183   47.749   3.0751 -5.234261 5.971016 
1 1 1    2    8   37 o   56.584   2.0784  1384.41   91.907  1325.83  106.071  1560.84  184.096   54.443   2.1942   58.724   3.5305 -4.281349 4.156806 
1 1 1    2    8   38 o   43.368   1.5262  845.471   57.087  857.860   72.876  825.794   91.843   43.824   1.8728   42.912   2.4103 0.9118767 3.052369 
1 1 1    2    8   39 o   32.443   2.0431  448.066   55.032  403.716   65.627  553.139  101.012   29.968   2.4663   34.917   3.2580 -4.949507 4.086182 
1 1 1    2    8   40 o   43.804   2.2363  885.378   80.809  848.654  141.853  903.021   98.323   42.893   3.7245   44.716   2.4763 -1.823200 4.472636 
1 1 1    2    8   41 o   22.817   2.4342  254.192   44.227  208.977   74.626  278.670   54.908   20.817   4.1824   24.818   2.4917 -4.000313 4.868357 
1 1 1    2    8   42 o   42.700   1.6137  819.266   59.819  803.400   76.601  844.064   95.767   42.246   2.0420   43.155   2.4992 -0.9086647 3.227392 
1 1 1    2    9    1 o  138.595   3.9146  8601.89  451.906  8710.53  552.622  8382.60  785.141  139.976   4.4462  137.215   6.4441 2.761353 7.829119 
1 1 1    2    9    2 o  177.181   7.7868 13992.45  1225.06 13992.45  1225.06   0.0000   0.0000  177.181   7.7868  ?   ?       ?      ? 
1 1 1    2    9    3 o  163.086   5.1121 11852.92  739.381 11141.64  1042.95 12571.60  1048.36  158.150   7.4269  168.022   7.0268 -9.871979 10.22425 
1 1 1    2    9    4 o  348.806   14.773 54662.29  4575.63   0.0000   0.0000 54662.29  4575.63  ?   ?   348.806   14.773      ?      ? 
1 1 1    2    9    5 o  111.053   5.3316  5483.02  525.747   0.0000   0.0000  5483.02  525.747  ?   ?   111.053   5.3316      ?      ? 
1 1 1    2    9    6 o  415.153   12.401 77592.41  4570.05 75561.19  6463.00 79623.66  6463.05  409.642   17.768  420.663   17.303 -11.02032 24.80118 
1 1 1    2    9    7 o  380.790   11.367 65106.82  3843.50 65176.38  5436.05 65037.29  5435.02  380.995   16.069  380.585   16.083 0.4105530 22.73457 
1 1 1    2    9    8 o  417.023   12.473 78280.66  4613.96 74316.87  6526.10 82242.10  6524.15  406.321   18.088  427.726   17.178 -21.40417 24.94541 
1 1 1    2    9    9 o  434.881   13.074 85574.57  5009.91 73531.17  7083.33 97629.95  7086.85  403.679   19.761  466.084   17.124 -62.40479 26.14841 
1 1 1    2    9   10 o  361.098   10.792 58492.63  3459.05 56789.31  4892.33 60195.27  4891.36  355.787   15.486  366.410   15.034 -10.62326 21.58336 
1 1 1    2    9   11 o  340.414   10.122 51723.41  3059.69 51723.41  3059.69   0.0000   0.0000  340.414   10.122  ?   ?       ?      ? 
1 1 1    2    9   12 o  282.733   8.4792 35633.95  2128.70 35633.95  2128.70   0.0000   0.0000  282.733   8.4792  ?   ?       ?      ? 
1 1 1    2    9   13 o  261.525   11.169 30572.22  2593.67 30572.22  2593.67   0.0000   0.0000  261.525   11.169  ?   ?       ?      ? 
1 1 1    2    9   14 o  150.292   4.5899 10046.56  611.394  9220.30  850.617 10929.66  879.384  143.895   6.6574  156.689   6.3205 -12.79468 9.179880 
1 1 1    2    9   15 o   66.291   4.9415  1985.91  268.723  1887.55  477.071  2031.62  325.224   65.018   8.2634   67.563   5.4211 -2.544891 9.882959 
1 1 1    2    9   16 o  137.599   2.8219  8529.60  336.031  8970.72  435.945  7883.82  527.468  142.066   3.4559  133.131   4.4620 8.934509 5.643810 
1 1 1    2    9   17 o  214.648   5.6532 20743.64  1014.21 20173.96  1748.26 21032.62  1245.16  212.146   9.2808  217.149   6.4577 -5.002930 11.30644 
1 1 1    2    9   18 o  134.291   2.9465  8028.15  350.828  8576.78  498.314  7488.96  494.007  138.851   4.0417  129.731   4.2885 9.120316 5.892952 
1 1 1    2    9   19 o  195.543   4.2044 17071.38  730.011 17167.37  1035.06 16976.37  1029.74  196.090   5.9446  194.996   5.9473 1.094330 8.408853 
1 1 1    2    9   20 o  171.352   4.5442 12948.59  659.377 12556.09  812.081 13708.06  1129.63  167.756   5.4517  174.948   7.2718 -7.191696 9.088465 
1 1 1    2    9   21 o  168.347   3.7077 12650.85  554.041 12347.11  786.910 12949.42  780.197  166.329   5.3281  170.365   5.1575 -4.036697 7.415419 
1 1 1    2    9   22 o  150.245   3.0663 10132.57  400.342 10440.20  520.019  9684.94  627.286  153.127   3.8246  147.363   4.7939 5.763519 6.132608 
1 1 1    2    9   23 o   46.587   1.4665  983.410   59.081  1065.65   77.360  868.307   91.521   48.975   1.7789   44.198   2.3320 4.777779 2.933082 
1 1 1    2    9   24 o  125.384   3.3643  7180.90  325.578  7359.88  379.253  6679.42  634.831  128.590   3.3215  122.177   5.8517 6.412956 6.728656 
1 1 1    2    9   25 o  129.154   3.4208  7489.78  343.426  7538.47  399.565  7352.10  671.887  130.129   3.4580  128.179   5.9033 1.950226 6.841537 
1 1 1    2    9   26 o   71.313   1.7886  2251.21  112.137  2189.37  147.607  2335.62  172.444   70.168   2.3691   72.458   2.6803 -2.289917 3.577196 
1 1 1    2    9   27 o   79.728   2.8730  2967.37  181.747  2540.26  331.425  3151.05  217.340   75.330   4.9549   84.126   2.9095 -8.795868 5.745970 
1 1 1    2    9   28 o   48.363   2.1387  1038.74   83.384  1051.35  155.109  1033.61   98.888   48.530   3.5995   48.196   2.3107 0.3341446 4.277344 
1 1 1    2    9   29 o   80.805   2.9786  2912.50  213.713   0.0000   0.0000  2912.50  213.713  ?   ?    80.805   2.9786      ?      ? 
1 1 1    2    9   30 o   36.667   2.2403  597.792   72.568  628.623  109.271  573.464   97.065   37.500   3.2816   35.834   3.0506 1.666382 4.480524 
1 1 1    2    9   31 o  113.143   3.1489  5792.43  275.782  5813.18  320.130  5732.70  543.077  113.973   3.1633  112.312   5.4457 1.661400 6.297738 
1 1 1    2    9   32 o  113.866   3.3320  6096.57  287.999  6328.06  334.372  5431.30  566.844  118.839   3.1687  108.894   5.8624 9.944786 6.663972 
1 1 1    2    9   33 o   55.682   2.3249  1530.44   96.307  1679.96  112.842  1129.44  184.797   61.377   2.0705   49.987   4.1634 11.38914 4.649843 
1 1 1    2    9   34 o   55.169   1.6411  1357.95   79.556  1348.57  105.027  1370.59  121.856   54.969   2.1518   55.368   2.4786 -0.3995857 3.282298 
1 1 1    2    9   35 o   85.206   2.6363  3310.29  173.339  3344.78  201.264  3211.23  341.097   86.434   2.6224   83.978   4.5743 2.456039 5.272677 
1 1 1    2    9   36 o   93.429   2.6934  3856.89  196.912  3745.01  228.180  4183.25  389.725   91.299   2.8147   95.559   4.5931 -4.259903 5.386876 
1 1 1    2    9   37 o   11.733   2.2015   64.154   23.219   65.353   34.778   63.191   31.189   11.839   3.2221   11.627   3.0007 0.2113886 4.402946 
1 1 1    2    9   38 o   31.159   1.5355  428.664   41.807  402.471   53.839  468.448   66.352   29.995   2.0214   32.323   2.3118 -2.328012 3.070921 
1 1 1    2    9   39 o   49.120   2.6558  1105.67  115.830  1111.29  164.720  1100.16  162.911   49.239   3.7675   49.001   3.7442 0.2377663 5.311599 
1 1 1    2    9   40 o   66.704   2.0252  2022.39  119.701  1867.27  168.686  2179.73  169.887   64.072   2.9650   69.336   2.7594 -5.264595 4.050396 
1 1 1    2    9   41 o   22.655   1.6510  226.096   32.533  205.640   41.323  259.450   52.765   21.365   2.1783   23.946   2.4816 -2.581188 3.302005 
1 1 1    2   10    1 o  264.168   11.270 31167.73  2643.54   0.0000   0.0000 31167.73  2643.54  ?   ?   264.168   11.270      ?      ? 
1 1 1    2   10    2 o  337.050   10.176 50995.55  3038.58 54820.43  4292.93 47155.39  4301.50  349.859   13.819  324.241   14.941 25.61789 20.35150 
1 1 1    2   10    3 o   59.155   2.5412  1554.06  133.482  1554.06  133.482   0.0000   0.0000   59.155   2.5412  ?   ?       ?      ? 
1 1 1    2   10    4 o  161.214   7.1827 11565.32  1028.20   0.0000   0.0000 11565.32  1028.20  ?   ?   161.214   7.1827      ?      ? 
1 1 1    2   10    5 o   89.397   3.2360  3552.74  256.776  3641.48  361.599  3462.47  364.692   90.525   4.4985   88.269   4.6530 2.255890 6.472018 
1 1 1    2   10    6 o  164.008   5.1812 11987.40  753.000 12839.27  1063.24 11130.18  1066.57  169.877   7.0487  158.140   7.5956 11.73703 10.36237 
1 1 1    2   10    7 o  215.993   6.5938 20791.93  1264.21 20174.77  1786.92 21410.40  1788.81  212.772   9.4581  219.214   9.1899 -6.441803 13.18752 
1 1 1    2   10    8 o  282.399   7.2510 35190.89  1721.85 34426.65  2107.97 36723.13  2984.77  278.033   8.5385  286.765   11.722 -8.731323 14.50209 
1 1 1    2   10    9 o   29.299   1.6805  302.104   37.677  236.771   42.182  559.915   83.794   23.091   2.0573   35.507   2.6578 -12.41573 3.360981 
1 1 1    2   10   10 o  233.662   10.048 24372.58  2084.68 24372.58  2084.68   0.0000   0.0000  233.662   10.048  ?   ?       ?      ? 
1 1 1    2   10   11 o  302.200   12.845 40922.57  3446.77 40922.57  3446.77   0.0000   0.0000  302.200   12.845  ?   ?       ?      ? 
1 1 1    2   10   12 f  154.015   4.9248 10582.80  671.321  9614.54  950.199 11547.79  948.585  146.946   7.2823  161.083   6.6319 -14.13710 9.849610 
1 1 1    2   10   13 o  170.374   5.3580 12952.46  809.213 12099.29  1144.95 13803.99  1143.85  164.740   7.8271  176.009   7.3189 -11.26889 10.71593 
1 1 1    2   10   14 o  274.259   5.8849 33620.24  1431.42 31879.82  2030.55 35339.50  2018.17  267.151   8.5600  281.367   8.0779 -14.21628 11.76970 
1 1 1    2   10   15 o  413.511   8.5797 76975.27  3148.86 74400.80  4453.83 79548.16  4452.49  406.501   12.339  420.521   11.924 -14.02051 17.15934 
1 1 1    2   10   16 o   78.395   2.4822  2824.77  162.032  2449.62  272.399  3030.19  201.570   74.210   4.1339   82.580   2.7489 -8.370155 4.964426 
1 1 1    2   10   17 o   59.253   1.6798  1559.63   88.374  1587.03  125.671  1532.83  124.299   59.768   2.3680   58.739   2.3832 1.029617 3.359610 
1 1 1    2   10   18 o  235.043   4.9457 24723.69  1031.35 25914.73  1460.34 23538.52  1456.75  240.734   6.8318  229.353   7.1531 11.38113 9.891419 
1 1 1    2   10   19 o  180.632   3.9013 14559.61  625.501 15060.93  886.563 14062.72  882.635  183.742   5.4340  177.522   5.5994 6.219620 7.802656 
1 1 1    2   10   20 o  162.184   3.4958 11730.98  503.182 12194.43  713.799 11273.18  709.435  165.380   4.8608  158.987   5.0253 6.392731 6.991528 
1 1 1    2   10   21 o  185.766   4.9082 15188.81  772.744 14585.28  950.821 16363.00  1326.22  180.652   5.9275  190.879   7.8248 -10.22633 9.816452 
1 1 1    2   10   22 o   57.398   1.6016  1474.07   80.447  1527.33  106.276  1402.60  123.110   58.626   2.0415   56.170   2.4683 2.456459 3.203213 
1 1 1    2   10   23 o  137.243   3.5595  8333.35  382.736  8246.73  445.354  8578.06  748.540  136.077   3.6858  138.410   6.0906 -2.333084 7.119080 
1 1 1    2   10   24 o  197.122   4.9253 17475.71  750.536 17522.07  870.120 17340.94  1483.43  198.140   4.9456  196.104   8.5192 2.036316 9.850651 
1 1 1    2   10   25 o   96.509   2.1680  4161.47  182.732  4239.64  239.061  4051.61  283.406   97.626   2.7578   95.393   3.3459 2.233047 4.335906 
1 1 1    2   10   26 o  217.704   4.7070 21323.18  909.784 21799.31  1290.61 20852.88  1282.69  220.143   6.6024  215.266   6.7106 4.878052 9.414034 
1 1 1    2   10   27 o   76.794   2.4619  2610.21  158.139  2689.30  276.238  2571.65  192.871   77.597   4.0092   75.992   2.8583 1.604828 4.923773 
1 1 1    2   10   28 o  128.646   3.6604  7400.52  392.302  7584.14  689.147  7312.49  477.160  129.526   5.9920  127.766   4.2059 1.759842 7.320784 
1 1 1    2   10   29 o  108.075   3.1714  5185.66  285.714  5410.89  503.635  5078.77  346.946  109.589   5.1756  106.560   3.6668 3.028801 6.342900 
1 1 1    2   10   30 o   48.286   2.1430  1052.02   83.991  1017.22  152.574  1067.15  100.607   47.641   3.6067   48.931   2.3155 -1.290432 4.286046 
1 1 1    2   10   31 o   92.949   2.7668  3926.03  198.720  3968.69  230.865  3804.07  390.405   94.238   2.7590   91.661   4.7968 2.577408 5.533606 
1 1 1    2   10   32 o   36.357   1.8633  587.991   53.825  584.631   63.228  596.834  102.581   36.222   1.9659   36.492   3.1658 -0.2699509 3.726542 
1 1 1    2   10   33 o   29.782   1.9594  419.737   45.256  447.842   53.516  349.188   84.788   31.698   1.9014   27.867   3.4266 3.830946 3.918766 
1 1 1    2   10   34 o   67.376   2.2046  1994.31  117.112  1943.73  136.333  2136.70  228.755   65.954   2.3280   68.799   3.7446 -2.845856 4.409222 
1 1 1    2   10   35 o   31.627   1.8457  440.012   46.488  429.900   54.472  467.122   89.195   31.034   1.9768   32.220   3.1176 -1.186768 3.691498 
1 1 1    2   10   36 o   54.024   1.6629  1318.95   78.336  1379.82  102.993  1235.41  120.660   55.564   2.0875   52.483   2.5892 3.081150 3.325870 
1 1 1    2   10   37 o   39.211   1.7361  691.145   60.281  661.144   87.276  718.516   83.360   38.378   2.5611   40.044   2.3444 -1.666012 3.472099 
1 1 1    2   10   38 o   29.357   2.1562  393.859   52.204  377.614   91.811  401.621   63.462   28.803   3.5898   29.910   2.3895 -1.106943 4.312340 
1 1 1    2   10   39 o   58.282   1.6961  1499.57   86.688  1341.94  112.316  1731.83  136.337   54.599   2.3167   61.965   2.4779 -7.365398 3.392208 
1 1 1    2   10   40 o   24.080   1.8360  262.355   39.210  279.163   55.895  246.069   55.020   24.850   2.5331   23.309   2.6583 1.540543 3.671957 
1 1 1    2   10   41 o   37.444   1.6072  627.018   52.345  605.795   67.063  660.106   83.736   36.694   2.0583   38.193   2.4691 -1.498962 3.214489 
1 1 1    2   11    0 o  567.799   24.027 145667.20 12064.22   0.0000   0.0000 145667.20 12064.22  567.799   24.027  567.799   24.027 -0.000000 0.000000 
1 1 1    2   11    1 o  222.072   9.5742 21981.18  1887.91   0.0000   0.0000 21981.18  1887.91  ?   ?   222.072   9.5742      ?      ? 
1 1 1    2   11    2 o  235.518   7.1456 24782.20  1489.52 22467.21  2103.93 27108.55  2109.09  224.422   10.558  246.613   9.6315 -22.19141 14.29111 
1 1 1    2   11    3 o  325.438   9.7413 47403.79  2814.51 48308.30  3976.95 46496.21  3983.71  328.576   13.631  322.300   13.920 6.275269 19.48267 
1 1 1    2   11    4 o  424.947   12.576 80703.62  4745.14 80703.62  4745.14   0.0000   0.0000  424.947   12.576  ?   ?       ?      ? 
1 1 1    2   11    6 o  197.718   8.5737 17410.70  1505.22 17410.70  1505.22   0.0000   0.0000  197.718   8.5737  ?   ?       ?      ? 
1 1 1    2   11    9 o  274.919   11.713 33813.55  2859.30 33813.55  2859.30   0.0000   0.0000  274.919   11.713  ?   ?       ?      ? 
1 1 1    2   11   11 o  217.160   5.5349 20458.46  1017.91 19281.02  1246.82 22811.71  1762.66  208.131   6.7465  226.188   8.7763 -18.05728 11.06977 
1 1 1    2   11   12 o  206.398   5.3740 18709.82  935.266 18117.07  1145.86 19892.85  1618.80  201.702   6.3979  211.094   8.6364 -9.391968 10.74807 
1 1 1    2   11   13 o  268.810   8.1501 32445.29  1944.59 31438.56  2750.94 33450.73  2749.19  264.594   11.709  273.026   11.340 -8.432037 16.30020 
1 1 1    2   11   14 f  198.905   6.1536 17693.56  1086.49 17210.48  1537.83 18175.03  1535.24  196.173   8.8284  201.637   8.5747 -5.463654 12.30721 
1 1 1    2   11   15 o  274.345   8.2664 33666.45  2013.71   0.0000   0.0000 33666.45  2013.71  ?   ?   274.345   8.2664      ?      ? 
1 1 1    2   11   16 o   49.084   1.4858  1080.49   63.549  1129.61   83.377  1012.39   98.168   50.431   1.8619   47.738   2.3159 2.693554 2.971585 
1 1 1    2   11   17 o  149.204   3.0350  9912.58  394.568  9919.87  511.141  9901.83  620.684  149.311   3.8553  149.096   4.6883 0.2150421 6.069936 
1 1 1    2   11   18 o  276.829   7.1402 34293.52  1662.91 35493.30  2870.97 33687.80  2039.95  279.748   11.558  273.910   8.3874 5.837219 14.28046 
1 1 1    2   11   19 o  223.513   4.3754 22378.36  850.550 22583.91  1100.26 22073.09  1340.82  224.945   5.5085  222.081   6.7994 2.864136 8.750768 
1 1 1    2   11   20 o  122.633   2.5713  6671.98  275.548  6575.49  357.920  6812.38  431.749  121.574   3.3156  123.693   3.9310 -2.119011 5.142548 
1 1 1    2   11   21 o  174.662   4.3881 13564.33  596.362 13468.91  691.974 13839.82  1175.79  173.810   4.4836  175.514   7.5445 -1.703812 8.776270 
1 1 1    2   11   22 o  146.009   4.0023  9667.53  488.676  9952.92  602.832  9120.56  834.553  149.381   4.5448  142.637   6.5892 6.743881 8.004580 
1 1 1    2   11   23 o  196.348   5.1742 17149.18  857.870 16777.03  1055.40 17873.87  1472.78  193.581   6.1400  199.114   8.3301 -5.532013 10.34843 
1 1 1    2   11   24 o   39.077   1.4602  679.666   50.538  695.439   69.540  662.010   73.575   39.560   1.9797   38.594   2.1470 0.9656258 2.920379 
1 1 1    2   11   25 o  135.295   3.1036  8171.58  372.824  8164.77  530.363  8178.23  524.197  135.234   4.4167  135.355   4.3615 -0.1207275 6.207254 
1 1 1    2   11   26 o   65.490   1.8929  1910.80  109.919  1865.65  158.566  1952.58  152.508   64.739   2.7584   66.240   2.5929 -1.501175 3.785738 
1 1 1    2   11   27 o   39.362   2.0147  675.899   63.272  723.122  121.343  658.265   74.151   40.258   3.3946   38.466   2.1709 1.791302 4.029397 
1 1 1    2   11   28 o   77.183   2.1008  2656.01  143.777  2678.66  209.255  2635.75  197.885   77.486   3.0414   76.880   2.8988 0.6061020 4.201528 
1 1 1    2   11   29 o  181.834   4.0885 14996.78  659.735 14556.70  938.695 15426.36  927.419  179.117   5.9020  184.550   5.6595 -5.432602 8.177031 
1 1 1    2   11   30 o   50.264   2.2096  1157.16   93.152  1219.78  116.097  1043.99  156.076   52.287   2.5006   48.240   3.6437 4.046848 4.419186 
1 1 1    2   11   31 o   34.715   2.0740  554.000   60.566  590.892   76.011  489.846  100.234   36.390   2.3524   33.041   3.4165 3.349316 4.148051 
1 1 1    2   11   32 o   98.035   3.1332  4471.75  254.277  4716.73  313.339  3999.27  435.149  102.456   3.4442   93.614   5.2350 8.842331 6.266389 
1 1 1    2   11   33 o   63.339   2.2560  1791.21  126.883  1791.21  126.883   0.0000   0.0000   63.339   2.2560  ?   ?       ?      ? 
1 1 1    2   11   34 o   40.053   1.8346  704.120   59.533  684.974   70.496  751.724  111.157   39.184   2.0262   40.922   3.0591 -1.738033 3.669281 
1 1 1    2   11   35 o   70.819   1.8446  2245.15  114.491  2224.20  150.002  2274.39  177.206   70.479   2.3969   71.159   2.8045 -0.6797256 3.689254 
1 1 1    2   11   36 o   16.957   1.6390  128.401   23.715  127.485   29.642  130.031   39.530   16.893   1.9761   17.021   2.6155 -0.1283607 3.278082 
1 1 1    2   11   37 o   24.979   2.0952  272.552   43.827  307.636   77.838  256.266   53.033   26.065   3.3632   23.894   2.4996 2.170744 4.190363 
1 1 1    2   11   38 o   67.571   2.0661  2078.83  122.875  1799.04  175.966  2345.08  171.657   63.006   3.1453   72.136   2.6799 -9.130119 4.132174 
1 1 1    2   11   39 o   23.698   1.7025  252.568   35.639  245.481   47.738  261.491   53.565   23.340   2.3034   24.057   2.5076 -0.7162590 3.404991 
1 1 1    2   11   40 o   30.789   2.1334  428.759   56.256  418.050   70.429  447.634   93.502   30.368   2.6118   31.210   3.3740 -0.8420696 4.266770 
1 1 1    2   11   41 o   26.486   1.7245  325.382   39.183  354.988   50.853  282.120   61.472   28.083   2.0394   24.889   2.7815 3.193640 3.449054 
1 1 1    2   12    0 o  122.043   5.7868  6661.90  623.893   0.0000   0.0000  6661.90  623.893  122.043   5.7868  122.043   5.7868 -0.000000 0.000000 
1 1 1    2   12    1 o   74.071   4.0824  2437.56  268.503  2437.56  268.503   0.0000   0.0000   74.071   4.0824  ?   ?       ?      ? 
1 1 1    2   12    2 o  434.308   18.333 84954.34  7069.88   0.0000   0.0000 84954.34  7069.88  ?   ?   434.308   18.333      ?      ? 
1 1 1    2   12    3 o  306.027   9.1613 41883.31  2489.43 41665.94  3516.80 42101.62  3524.39  305.228   12.976  306.826   12.936 -1.598511 18.32268 
1 1 1    2   12    4 o  295.182   12.532 38965.82  3284.82   0.0000   0.0000 38965.82  3284.82  ?   ?   295.182   12.532      ?      ? 
1 1 1    2   12    5 o   10.519   2.3373   45.663   19.561   45.709   21.233   45.407   50.287   9.9474   2.4257   11.091   3.9959 -1.143827 4.674508 
1 1 1    2   12    6 o  252.433   10.772 28468.21  2414.42 28468.21  2414.42   0.0000   0.0000  252.433   10.772  ?   ?       ?      ? 
1 1 1    2   12    7 o  440.823   18.674 87963.33  7309.52 87963.33  7309.52   0.0000   0.0000  440.823   18.674  ?   ?       ?      ? 
1 1 1    2   12    8 f  201.628   8.7407 18126.50  1564.89 18126.50  1564.89   0.0000   0.0000  201.628   8.7407  ?   ?       ?      ? 
1 1 1    2   12    9 o  401.133   8.3437 72058.82  2966.59 67068.66  4192.01 77065.11  4198.78  387.103   12.196  415.163   11.390 -28.06058 16.68736 
1 1 1    2   12   10 o  346.957   10.854 55337.50  3235.18 39482.29  4572.49 71230.76  4577.97  295.433   17.430  398.481   12.938 -103.0476 21.70765 
1 1 1    2   12   11 o  106.690   3.6773  5065.23  348.337  5120.44  491.423  5009.49  493.831  107.276   5.1590  106.104   5.2416 1.172363 7.354559 
1 1 1    2   12   12 o  125.621   4.1658  7029.64  464.433  6784.71  657.847  7273.04  655.773  123.432   6.0022  127.811   5.7783 -4.379059 8.331615 
1 1 1    2   12   13 o  156.941   7.0522 10988.15  982.756   0.0000   0.0000 10988.15  982.756  ?   ?   156.941   7.0522      ?      ? 
1 1 1    2   12   14 o   91.049   3.0576  3863.83  227.000  4189.74  278.451  3218.05  391.956   97.088   3.2300   85.010   5.1926 12.07790 6.115192 
1 1 1    2   12   15 o  125.573   5.8971  7029.56  657.536  7029.56  657.536   0.0000   0.0000  125.573   5.8971  ?   ?       ?      ? 
1 1 1    2   12   16 o  116.042   3.2932  5927.99  318.553  6199.48  562.256  5799.65  386.585  117.914   5.3701  114.170   3.8134 3.743980 6.586361 
1 1 1    2   12   17 o  148.881   3.3582  9877.19  443.894 10078.49  628.464  9676.78  627.059  150.400   4.7060  147.363   4.7922 3.037445 6.716498 
1 1 1    2   12   18 o  139.688   3.1328  8695.05  388.403  8399.18  549.459  8990.54  549.111  137.303   4.5068  142.072   4.3528 -4.768021 6.265629 
1 1 1    2   12   19 o   77.976   2.2660  2703.23  140.473  2701.46  165.233  2707.83  266.786   77.963   2.3868   77.989   3.8525 -0.2519226E-01 4.531995 
1 1 1    2   12   20 o  154.465   4.1130 10580.49  536.877 10392.60  661.520 10943.06  918.933  152.628   4.8812  156.302   6.6212 -3.673645 8.225907 
1 1 1    2   12   21 o  128.868   3.5678  7435.95  387.241  7483.17  478.184  7345.98  660.052  129.580   4.1560  128.156   5.8003 1.423920 7.135536 
1 1 1    2   12   22 o   82.740   2.8744  3053.28  210.958  2899.58  298.755  3206.14  297.927   80.653   4.1717   84.827   3.9554 -4.173637 5.748729 
1 1 1    2   12   23 o   25.831   1.3285  295.897   30.112  292.769   39.557  300.208   46.435   25.671   1.7354   25.992   2.0120 -0.3211117 2.657017 
1 1 1    2   12   24 o   86.614   2.1861  3338.37  168.068  3469.46  239.706  3211.61  235.712   88.288   3.0577   84.940   3.1253 3.348824 4.372249 
1 1 1    2   12   25 o   68.359   1.9099  2080.27  115.854  2053.45  166.240  2105.59  161.546   67.927   2.7562   68.791   2.6447 -0.8635941 3.819831 
1 1 1    2   12   26 o   39.267   1.5527  685.232   54.089  699.311   78.493  672.501   74.639   39.650   2.2295   38.885   2.1617 0.7652321 3.105437 
1 1 1    2   12   27 o  123.859   4.1146  6932.44  451.947  6896.21  654.862  6965.38  624.516  123.493   5.9720  124.225   5.6617 -0.7322083 8.229242 
1 1 1    2   12   28 o  178.927   4.8158 14269.56  732.804 13535.70  903.880 15677.02  1251.76  172.934   5.8863  184.920   7.6235 -11.98596 9.631537 
1 1 1    2   12   29 o   14.654   1.6491   97.164   19.962   57.858   26.753  146.529   29.982   11.164   2.7231   18.144   1.8610 -6.979530 3.298239 
1 1 1    2   12   30 o  103.004   2.5263  4758.49  230.958  4947.71  331.947  4580.94  321.547  104.990   3.5607  101.017   3.5848 3.973793 5.052667 
1 1 1    2   12   31 o   36.887   1.7854  625.942   56.011  683.675   71.792  536.135   89.541   39.162   2.0645   34.611   2.9135 4.551361 3.570842 
1 1 1    2   12   32 o   62.444   2.2215  1740.45  123.174  1740.45  123.174   0.0000   0.0000   62.444   2.2215  ?   ?       ?      ? 
1 1 1    2   12   33 o   68.660   2.3470  2161.48  124.299  2205.89  144.649  2036.11  243.030   70.263   2.3185   67.058   4.0815 3.204964 4.694081 
1 1 1    2   12   34 o   37.312   1.5024  621.948   49.710  620.252   72.140  623.483   68.596   37.258   2.1806   37.367   2.0674 -0.1089897 3.004880 
1 1 1    2   12   35 o  142.849   4.0830  9365.03  487.930  9988.46  855.318  9064.28  594.079  145.214   6.6334  140.484   4.7625 4.730255 8.165937 
1 1 1    2   12   36 o   26.208   1.7728  312.704   40.522  250.286   58.076  371.919   56.567   23.592   2.7724   28.825   2.2101 -5.233685 3.545505 
1 1 1    2   12   37 o   32.293   1.5831  462.885   45.082  430.828   59.656  505.569   68.837   31.012   2.1664   33.574   2.3091 -2.562094 3.166247 
1 1 1    2   12   38 o   8.2336   1.9146   30.634   16.134   37.624   18.810   11.173   31.385   8.9810   2.3365   7.4862   3.0337 1.494817 3.829183 
1 1 1    2   12   39 o   44.148   1.5874  872.539   60.798  854.798   77.725  900.505   97.587   43.635   2.0060   44.662   2.4608 -1.026768 3.174832 
1 1 1    2   12   40 o   24.981   2.2455  285.045   48.429  282.725   61.618  288.794   78.327   24.936   2.7828   25.025   3.5249 -0.8883095E-01 4.491029 
1 1 1    2   13    1 o  143.681   6.5371  9186.77  834.012   0.0000   0.0000  9186.77  834.012  ?   ?   143.681   6.5371      ?      ? 
1 1 1    2   13    2 o  519.009   15.597 122836.60  7182.94 117662.40 10154.91 128017.50 10161.52  507.779   22.523  530.239   21.583 -22.46072 31.19403 
1 1 1    2   13    4 o  610.943   26.237 172133.00 14233.03 172133.00 14233.03   0.0000   0.0000  610.943   26.237  ?   ?       ?      ? 
1 1 1    2   13    8 o  377.519   11.343 64295.17  3801.82 65525.34  5371.52 63060.34  5381.67  381.202   15.869  373.837   16.212 7.364899 22.68654 
1 1 1    2   13    9 o  211.782   5.4373 19594.61  971.202 18746.91  1187.36 21308.30  1688.21  205.143   6.5184  218.421   8.7045 -13.27855 10.87467 
1 1 1    2   13   10 o  189.703   8.3333 16070.08  1403.70   0.0000   0.0000 16070.08  1403.70  ?   ?   189.703   8.3333      ?      ? 
1 1 1    2   13   11 o  346.751   12.369 58336.55  3419.14 29898.26  4833.47 86820.19  4837.33  254.317   21.404  439.185   12.404 -184.8680 24.73873 
1 1 1    2   13   12 o  346.063   14.821 54373.81  4554.24   0.0000   0.0000 54373.81  4554.24  ?   ?   346.063   14.821      ?      ? 
1 1 1    2   13   13 o  321.041   9.6461 46243.77  2749.79 46243.77  2749.79   0.0000   0.0000  321.041   9.6461  ?   ?       ?      ? 
1 1 1    2   13   14 o  135.402   3.8604  8228.48  435.614  8344.76  533.222  7995.15  755.336  136.937   4.3853  133.866   6.3546 3.071182 7.720844 
1 1 1    2   13   15 o  134.008   3.8864  8136.27  432.156  8380.40  529.200  7647.56  748.747  137.190   4.3442  130.826   6.4455 6.363831 7.772803 
1 1 1    2   13   16 o   69.459   4.0639  2147.67  250.645  2147.67  250.645   0.0000   0.0000   69.459   4.0639  ?   ?       ?      ? 
1 1 1    2   13   17 o   81.179   2.6981  2958.90  179.897  2864.76  320.312  3002.28  217.428   80.188   4.4986   82.170   2.9800 -1.982491 5.396107 
1 1 1    2   13   18 o  136.038   3.7222  8264.15  426.397  8241.96  728.887  8275.69  525.744  135.788   6.0453  136.289   4.3444 -0.5012207 7.444388 
1 1 1    2   13   19 o  138.394   3.6847  8400.99  432.856  8064.51  533.484  9049.32  740.527  134.508   4.4667  142.280   5.8615 -7.772461 7.369474 
1 1 1    2   13   20 o  142.417   3.8688  8823.44  469.144  8265.92  577.952  9900.47  803.292  136.106   4.7822  148.727   6.0827 -12.62070 7.737520 
1 1 1    2   13   21 o  187.415   4.9607 15794.57  779.988 15841.07  958.684 15703.51  1341.52  188.174   5.7376  186.656   8.0941 1.518677 9.921443 
1 1 1    2   13   22 o  144.773   4.5242  9391.87  581.220  9765.94  821.680  9017.26  822.258  147.685   6.2659  141.861   6.5277 5.824921 9.048317 
1 1 1    2   13   23 o   70.682   1.9419  2221.85  121.853  2288.80  173.725  2157.02  170.961   71.731   2.7275   69.634   2.7650 2.097458 3.883876 
1 1 1    2   13   24 o  191.777   4.2648 16507.69  726.236 16457.53  1029.19 16557.43  1024.93  191.480   6.0533  192.075   6.0095 -0.5954132 8.529692 
1 1 1    2   13   25 o   15.140   1.6985  104.627   20.820   51.069   27.792  173.125   31.431   10.544   2.8849   19.735   1.7936 -9.191613 3.396987 
1 1 1    2   13   26 o   78.907   2.1257  2767.88  148.704  2966.90  217.253  2592.44  203.974   81.568   2.9996   76.246   3.0128 5.322433 4.251416 
1 1 1    2   13   27 o   98.568   2.9645  4274.85  242.089  4574.89  434.357  4139.65  291.575  100.874   4.8493   96.261   3.4113 4.613960 5.928967 
1 1 1    2   13   28 o   40.875   1.6563  741.120   59.792  775.921   90.138  713.776   79.901   41.722   2.4331   40.028   2.2480 1.693989 3.312646 
1 1 1    2   13   29 o   45.380   2.2136  948.587   83.468  1006.03  103.289  840.481  141.700   47.487   2.4496   43.272   3.6879 4.214882 4.427295 
1 1 1    2   13   30 o   72.726   2.3976  2331.05  150.410  2205.38  189.100  2547.50  248.169   70.182   3.0345   75.271   3.7131 -5.089653 4.795293 
1 1 1    2   13   31 o   24.411   2.5396  266.341   55.049  266.341   55.049   0.0000   0.0000   24.411   2.5396  ?   ?       ?      ? 
1 1 1    2   13   32 o   60.849   2.2192  1596.53  114.888  1449.51  140.785  1889.60  198.775   56.892   2.7869   64.806   3.4543 -7.914806 4.438361 
1 1 1    2   13   33 o   28.758   2.1760  329.831   49.888  284.382   57.400  470.177  100.868   25.210   2.5642   32.305   3.5164 -7.095146 4.351989 
1 1 1    2   13   34 o   70.221   2.6295  2297.74  150.704  2063.78  264.984  2409.60  183.222   67.201   4.4407   73.240   2.8174 -6.038391 5.259073 
1 1 1    2   13   35 o   54.401   1.8799  1335.80   90.277  1195.64  129.467  1468.44  125.947   51.569   2.8274   57.233   2.4783 -5.664078 3.759793 
1 1 1    2   13   36 o   28.774   1.7836  370.958   45.508  384.877   66.511  358.706   62.403   29.276   2.5585   28.272   2.4857 1.003929 3.567213 
1 1 1    2   13   37 o   61.063   1.7830  1686.27   95.040  1731.05  124.532  1623.81  147.078   62.118   2.2578   60.009   2.7602 2.108376 3.566005 
1 1 1    2   13   38 o   79.772   2.2247  2904.47  157.505  2845.16  224.646  2961.81  220.893   78.930   3.2053   80.614   3.0859 -1.683891 4.449406 
1 1 1    2   13   39 o   27.110   1.5502  348.161   34.559  385.721   43.062  280.200   57.924   29.355   1.6521   24.866   2.6235 4.489265 3.100306 
1 1 1    2   13   40 o   30.033   1.9359  413.077   43.310  415.582   49.441  404.815   89.792   30.429   1.8299   29.637   3.4120 0.7917328 3.871751 
1 1 1    2   14    0 o  279.711   11.985 35062.34  2964.20   0.0000   0.0000 35062.34  2964.20  279.711   11.985  279.711   11.985 -0.000000 0.000000 
1 1 1    2   14    4 o  169.942   7.4799 12862.70  1128.71 12862.70  1128.71   0.0000   0.0000  169.942   7.4799  ?   ?       ?      ? 
1 1 1    2   14    5 o  255.742   10.951 29253.48  2486.70   0.0000   0.0000 29253.48  2486.70  ?   ?   255.742   10.951      ?      ? 
1 1 1    2   14    7 o  298.303   12.744 40037.93  3375.55   0.0000   0.0000 40037.93  3375.55  ?   ?   298.303   12.744      ?      ? 
1 1 1    2   14    8 o  388.559   11.701 68574.16  4036.57 67247.75  5703.60 69905.20  5713.55  384.716   16.696  392.402   16.398 -7.686798 23.40222 
1 1 1    2   14    9 o  446.266   19.170 91320.45  7596.14   0.0000   0.0000 91320.45  7596.14  ?   ?   446.266   19.170      ?      ? 
1 1 1    2   14   10 o   85.074   4.6722  3220.35  352.940   0.0000   0.0000  3220.35  352.940  ?   ?    85.074   4.6722      ?      ? 
1 1 1    2   14   11 o  132.331   4.3368  7806.94  509.579  7756.87  719.260  7857.40  722.056  131.904   6.1410  132.758   6.1253 -0.8534393 8.673611 
1 1 1    2   14   12 o  114.103   4.5757  6200.73  416.866  3142.87  588.661  9276.85  590.416   83.833   7.9080  144.374   4.6056 -60.54108 9.151404 
1 1 1    2   14   13 o  187.594   5.0261 15675.74  789.814 15567.06  966.602 15894.06  1370.04  186.827   5.8267  188.362   8.1913 -1.535522 10.05227 
1 1 1    2   14   14 o  105.894   5.1971  4999.88  488.669   0.0000   0.0000  4999.88  488.669  ?   ?   105.894   5.1971      ?      ? 
1 1 1    2   14   15 o  141.428   6.4934  8941.42  815.436   0.0000   0.0000  8941.42  815.436  ?   ?   141.428   6.4934      ?      ? 
1 1 1    2   14   16 o  183.274   8.0837 15084.17  1315.52 15084.17  1315.52   0.0000   0.0000  183.274   8.0837  ?   ?       ?      ? 
1 1 1    2   14   17 o  152.793   6.8900 10456.94  934.774 10456.94  934.774   0.0000   0.0000  152.793   6.8900  ?   ?       ?      ? 
1 1 1    2   14   18 o  122.558   3.4970  6869.96  358.802  7253.49  446.484  6170.67  602.882  127.619   3.9401  117.497   5.7785 10.12172 6.993986 
1 1 1    2   14   19 o  124.645   4.0334  6922.37  446.407   0.0000   0.0000  6922.37  446.407  ?   ?   124.645   4.0334      ?      ? 
1 1 1    2   14   20 o  118.993   3.5645  6394.45  350.620  6125.66  614.938  6523.92  426.791  116.987   5.9198  120.999   3.9724 -4.012054 7.129088 
1 1 1    2   14   21 o  103.476   2.4951  4762.42  228.317  5369.52  329.141  4199.35  316.980  109.839   3.3747   97.114   3.6759 12.72532 4.990112 
1 1 1    2   14   22 o   45.906   2.0889  928.130   74.046  957.045  148.229  918.515   85.475   46.353   3.6014   45.459   2.1175 0.8940392 4.177803 
1 1 1    2   14   23 o   98.701   3.3912  4345.75  296.504  4473.29  437.100  4237.04  403.547  100.022   4.9215   97.380   4.6670 2.642517 6.782493 
1 1 1    2   14   24 o   49.663   1.7121  1090.48   75.166  1167.95  112.944  1028.88  100.707   51.234   2.4827   48.092   2.3583 3.141911 3.424221 
1 1 1    2   14   25 o  124.342   2.8895  6913.42  318.937  7004.37  457.646  6827.53  444.720  125.130   4.1189  123.555   4.0536 1.574997 5.779032 
1 1 1    2   14   26 o   77.655   2.0847  2682.90  143.566  2833.12  209.472  2549.83  197.153   79.699   2.9600   75.612   2.9365 4.086777 4.169459 
1 1 1    2   14   27 o   81.896   2.1700  2988.94  157.642  3143.31  229.070  2850.05  217.277   83.900   3.0748   79.892   3.0628 4.007820 4.340006 
1 1 1    2   14   28 o   68.076   2.4603  2088.26  140.540  2112.82  173.146  2040.82  240.609   68.772   2.8354   67.380   4.0215 1.391708 4.920610 
1 1 1    2   14   29 o   82.312   2.5809  2992.24  183.206  2838.33  230.357  3257.15  302.219   79.579   3.2600   85.045   4.0021 -5.466148 5.161830 
1 1 1    2   14   30 o   96.175   3.4707  4154.69  296.394  4154.69  296.394   0.0000   0.0000   96.175   3.4707  ?   ?       ?      ? 
1 1 1    2   14   31 o   30.583   2.1307  423.522   54.750  432.714   67.728  406.188   93.007   31.118   2.4512   30.049   3.4858 1.068552 4.261322 
1 1 1    2   14   32 o   43.712   2.5996  853.485   99.236  658.471  133.750  1092.31  148.015   38.158   3.9475   49.266   3.3835 -11.10791 5.199120 
1 1 1    2   14   33 o   21.747   2.4522  183.734   40.858  158.900   46.001  276.544   88.930   18.819   2.7529   24.675   4.0589 -5.856096 4.904363 
1 1 1    2   14   34 o   43.716   2.2124  872.875   84.452  705.820  121.058  1031.25  117.872   39.516   3.4502   47.916   2.7704 -8.400558 4.424790 
1 1 1    2   14   35 o   54.308   1.6633  1303.91   79.317  1210.47  103.367  1437.71  123.692   51.997   2.2388   56.619   2.4604 -4.621742 3.326519 
1 1 1    2   14   36 o   22.457   1.6380  235.599   29.868  251.963   36.375  201.733   52.329   23.755   1.7245   21.159   2.7853 2.595976 3.275944 
1 1 1    2   14   37 f   38.440   1.6341  668.417   54.913  688.724   72.280  640.697   84.450   39.181   2.0775   37.698   2.5229 1.483566 3.268201 
1 1 1    2   14   38 o   33.516   1.7482  508.716   51.860  477.476   74.726  537.744   72.031   32.493   2.5900   34.539   2.3487 -2.045948 3.496377 
1 1 1    2   14   39 o   27.585   2.1625  345.409   52.116  335.360   67.495  360.247   82.016   27.155   2.7992   28.016   3.2969 -0.8608418 4.324940 
1 1 1    2   15    3 o   55.408   2.5866  1368.65  126.857  1439.86  175.752  1291.20  183.291   56.920   3.4774   53.896   3.8300 3.024220 5.173120 
1 1 1    2   15    4 o  262.174   11.206 30836.22  2608.76 30836.22  2608.76   0.0000   0.0000  262.174   11.206  ?   ?       ?      ? 
1 1 1    2   15    5 o  297.093   8.9470 39716.53  2359.92 38913.25  3332.53 40524.54  3342.34  294.045   12.764  300.141   12.541 -6.096191 17.89395 
1 1 1    2   15    6 o  147.464   6.6881  9692.27  875.744   0.0000   0.0000  9692.27  875.744  ?   ?   147.464   6.6881      ?      ? 
1 1 1    2   15    7 o  214.353   9.3161 20567.71  1773.16   0.0000   0.0000 20567.71  1773.16  ?   ?   214.353   9.3161      ?      ? 
1 1 1    2   15    9 o   60.426   2.6091  1614.88  139.558  1456.54  190.198  1799.57  205.408   57.233   3.7426   63.619   3.6362 -6.386196 5.218152 
1 1 1    2   15   10 o   87.068   2.7266  3299.34  200.692  3146.97  245.828  3603.84  347.518   84.139   3.2904   89.998   4.3487 -5.858650 5.453269 
1 1 1    2   15   11 o  176.766   5.5248 13926.42  867.157 13926.42  867.157   0.0000   0.0000  176.766   5.5248  ?   ?       ?      ? 
1 1 1    2   15   12 o  142.419   4.6236  9067.48  584.423  9383.44  826.171  8751.02  826.828  144.920   6.4203  139.918   6.6551 5.001648 9.247223 
1 1 1    2   15   13 o  113.827   3.8840  5781.36  392.462  5633.83  555.389  5928.50  554.662  112.369   5.5663  115.285   5.4184 -2.916260 7.768026 
1 1 1    2   15   14 f  125.869   4.1884  7075.11  468.115  7118.25  662.641  7032.12  661.388  126.254   5.9108  125.484   5.9358 0.7692566 8.376885 
1 1 1    2   15   15 o  223.953   6.7932 22454.39  1350.89 22454.39  1350.89   0.0000   0.0000  223.953   6.7932  ?   ?       ?      ? 
1 1 1    2   15   16 o  201.551   8.8180 18298.64  1578.12 18298.64  1578.12   0.0000   0.0000  201.551   8.8180  ?   ?       ?      ? 
1 1 1    2   15   18 o  191.956   8.4530 16617.15  1440.78 16617.15  1440.78   0.0000   0.0000  191.956   8.4530  ?   ?       ?      ? 
1 1 1    2   15   19 o  284.538   7.4053 36781.01  1759.55 37090.67  3060.58 36628.14  2150.47  284.226   12.127  284.849   8.5022 -0.6235046 14.81056 
1 1 1    2   15   20 o  217.836   6.5641 21263.76  1269.68   0.0000   0.0000 21263.76  1269.68  ?   ?   217.836   6.5641      ?      ? 
1 1 1    2   15   21 o  108.248   3.6802  5241.91  352.701  5180.04  517.299  5295.65  482.144  107.621   5.4133  108.875   4.9873 -1.254517 7.360471 
1 1 1    2   15   22 o  233.058   6.1293 24362.29  1196.80 25494.10  2087.94 23808.48  1460.54  236.249   9.9532  229.867   7.1557 6.382309 12.25850 
1 1 1    2   15   23 o  199.263   6.3317 18142.68  1118.81 17419.12  1600.26 18834.53  1564.81  195.201   9.2326  203.325   8.6673 -8.123993 12.66347 
1 1 1    2   15   24 o   41.312   2.0560  740.543   67.775  805.683  130.447  716.457   79.322   42.493   3.4572   40.130   2.2261 2.363438 4.111929 
1 1 1    2   15   25 o  138.327   4.0214  8652.77  460.185  8600.00  812.636  8677.68  558.336  137.592   6.6515  139.062   4.5217 -1.470245 8.042871 
1 1 1    2   15   26 o   64.664   1.8871  1862.02  108.241  1906.74  157.409  1821.90  149.080   65.395   2.7108   63.932   2.6261 1.463055 3.774252 
1 1 1    2   15   27 o   67.471   1.9450  2023.32  115.945  2329.37  169.784  1755.87  158.716   72.245   2.6467   62.698   2.8509 9.547028 3.890089 
1 1 1    2   15   28 o   38.642   1.8591  659.214   63.292  608.485   83.412  728.062   97.173   36.917   2.5446   40.367   2.7110 -3.449562 3.718138 
1 1 1    2   15   29 o   65.367   2.5385  1994.55  136.106  2137.97  167.209  1712.95  234.307   69.152   2.7231   61.582   4.2850 7.569927 5.077050 
1 1 1    2   15   30 o   28.379   2.3890  356.541   59.083  270.841   78.875  466.109   89.185   24.525   3.6220   32.232   3.1161 -7.707150 4.777965 
1 1 1    2   15   31 o   63.272   2.3759  1774.31  123.435  1732.17  147.827  1871.35  224.323   62.201   2.6765   64.343   3.9263 -2.142185 4.751812 
1 1 1    2   15   32 o   67.546   2.4005  1977.28  136.331  1828.01  165.194  2296.04  241.410   63.827   2.9148   71.264   3.8150 -7.437515 4.801090 
1 1 1    2   15   33 o   52.869   1.6208  1236.48   75.115  1166.74   97.587  1337.86  117.667   51.085   2.1513   54.652   2.4247 -3.566944 3.241526 
1 1 1    2   15   34 o   32.449   1.4654  461.459   40.607  438.587   50.340  504.066   68.708   31.347   1.8086   33.550   2.3064 -2.203009 2.930895 
1 1 1    2   15   35 o   13.771   2.1245   86.264   25.239   65.129   33.247  115.005   38.772   11.800   3.1240   15.742   2.8800 -3.941792 4.248979 
1 1 1    2   15   36 o   27.853   1.4741  347.082   36.387  355.578   53.396  339.717   49.718   28.165   2.1351   27.542   2.0330 0.6230583 2.948154 
1 1 1    2   15   37 o   30.553   1.8543  412.562   43.905  402.441   50.656  443.122   88.022   29.955   1.9045   31.152   3.1821 -1.196962 3.708510 
1 1 1    2   15   38 o   33.605   1.8982  492.359   52.632  460.761   62.781  567.091   96.550   31.978   2.2110   35.233   3.0862 -3.254463 3.796448 
1 1 1    2   15   39 o   52.573   1.8725  1255.33   87.389  1255.84  125.096  1254.84  122.131   52.570   2.6799   52.577   2.6160 -0.7423401E-02 3.745090 
1 1 1    2   16    0 o   87.732   4.6292  3449.02  358.326   0.0000   0.0000  3449.02  358.326   87.732   4.6292   87.732   4.6292 -0.000000 0.000000 
1 1 1    2   16    1 o  267.979   11.501 32275.57  2736.64   0.0000   0.0000 32275.57  2736.64  ?   ?   267.979   11.501      ?      ? 
1 1 1    2   16    2 o  229.414   9.9259 23584.95  2021.97   0.0000   0.0000 23584.95  2021.97  ?   ?   229.414   9.9259      ?      ? 
1 1 1    2   16    3 o  307.406   13.160 42665.32  3592.10   0.0000   0.0000 42665.32  3592.10  ?   ?   307.406   13.160      ?      ? 
1 1 1    2   16    4 o  235.248   10.169 24827.51  2124.17   0.0000   0.0000 24827.51  2124.17  ?   ?   235.248   10.169      ?      ? 
1 1 1    2   16    5 o  108.796   5.1923  5270.18  501.603  5270.18  501.603   0.0000   0.0000  108.796   5.1923  ?   ?       ?      ? 
1 1 1    2   16    6 o  165.831   7.4058 12283.87  1090.49   0.0000   0.0000 12283.87  1090.49  ?   ?   165.831   7.4058      ?      ? 
1 1 1    2   16    7 o  289.014   8.8723 37820.20  2271.26 40738.60  3207.02 34883.41  3217.11  300.431   12.022  277.598   13.052 22.83221 17.74457 
1 1 1    2   16    8 o   28.656   2.1116  366.526   51.723  359.102   85.196  370.861   65.092   28.421   3.3759   28.891   2.5373 -0.4700298 4.223149 
1 1 1    2   16    9 o   92.076   3.3329  3776.67  272.363  3843.86  381.505  3706.82  388.961   92.917   4.6240   91.235   4.8013 1.681419 6.665894 
1 1 1    2   16   10 o   14.124   3.0321   89.159   41.349   89.581   57.380   88.702   59.639   14.125   4.2376   14.124   4.3378 0.1280785E-02 6.064164 
1 1 1    2   16   11 f   78.251   3.0829  2738.60  213.058  3040.00  299.686  2430.57  302.960   82.638   4.0841   73.865   4.6192 8.773499 6.165791 
1 1 1    2   16   12 o  116.622   3.9556  6071.25  409.379  5823.97  578.105  6319.98  579.797  114.228   5.6997  119.016   5.4864 -4.788086 7.911158 
1 1 1    2   16   13 o  180.939   5.6941 14707.93  914.113 15372.37  1292.72 14043.45  1292.78  185.075   7.8664  176.803   8.2347 8.271515 11.38816 
1 1 1    2   16   15 o  280.939   12.173 36041.46  3036.58 36041.46  3036.58   0.0000   0.0000  280.939   12.173  ?   ?       ?      ? 
1 1 1    2   16   16 o  108.036   3.6919  5215.04  352.954  4669.00  493.832  5785.27  504.649  102.225   5.4405  113.847   4.9921 -11.62260 7.383746 
1 1 1    2   16   17 o  123.296   5.8586  6800.99  641.398  6800.99  641.398   0.0000   0.0000  123.296   5.8586  ?   ?       ?      ? 
1 1 1    2   16   18 o  177.673   4.8554 14235.69  718.994 14370.65  879.469 13963.72  1248.50  179.285   5.5245  176.061   7.9862 3.223312 9.710793 
1 1 1    2   16   19 o  150.896   4.8918 10221.36  654.815  9726.58  927.092 10713.92  925.008  147.210   7.0925  154.583   6.7391 -7.372437 9.783598 
1 1 1    2   16   20 o   93.512   3.3369  3893.35  277.075   0.0000   0.0000  3893.35  277.075  ?   ?    93.512   3.3369      ?      ? 
1 1 1    2   16   21 f  181.035   3.9186 14682.44  629.799 15015.94  891.465 14350.12  889.878  183.105   5.4830  178.965   5.5998 4.139069 7.837203 
1 1 1    2   16   22 o  133.374   2.9819  7949.18  352.992  7695.83  499.905  8201.12  498.511  131.240   4.2898  135.509   4.1431 -4.268875 5.963849 
1 1 1    2   16   23 o  117.369   2.4687  6141.82  252.520  6121.43  326.944  6171.98  397.557  117.184   3.1421  117.555   3.8087 -0.3711929 4.937483 
1 1 1    2   16   24 o   77.194   2.9429  2670.32  200.417  2662.41  300.703  2676.65  268.832   77.051   4.3952   77.337   3.9148 -0.2857742 5.885843 
1 1 1    2   16   25 o  127.421   2.6891  7229.13  299.199  7063.16  387.321  7474.72  471.155  125.704   3.4701  129.139   4.1089 -3.435005 5.378119 
1 1 1    2   16   26 o   62.388   2.1846  1707.59  118.833  1580.37  151.983  1907.71  190.612   59.483   2.8775   65.294   3.2877 -5.810673 4.369105 
1 1 1    2   16   27 o   63.099   2.1612  1774.63  121.088  1774.63  121.088   0.0000   0.0000   63.099   2.1612  ?   ?       ?      ? 
1 1 1    2   16   28 o   25.333   1.8943  278.482   34.896  272.508   39.151  301.571   76.966   24.738   1.7823   25.927   3.3431 -1.189262 3.788565 
1 1 1    2   16   29 o   33.654   2.0420  482.644   54.226  455.887   62.747  561.574  107.771   31.962   2.2109   35.346   3.4338 -3.384235 4.083980 
1 1 1    2   16   30 o   32.642   2.2974  473.936   56.917  469.587   65.208  487.847  116.634   32.429   2.2646   32.854   3.9981 -0.4255028 4.594863 
1 1 1    2   16   31 o   62.836   2.3912  1746.18  124.507  1693.70  150.061  1862.14  223.051   61.490   2.7484   64.183   3.9138 -2.693005 4.782431 
1 1 1    2   16   32 o   58.111   1.6580  1485.63   84.492  1357.90  109.549  1673.18  132.744   55.101   2.2391   61.121   2.4459 -6.019707 3.316007 
1 1 1    2   16   33 o   39.189   1.5305  670.936   52.619  582.151   68.353  800.086   82.440   36.084   2.1334   42.293   2.1952 -6.209652 3.061088 
1 1 1    2   16   34 o   33.585   1.5567  502.582   45.747  491.681   59.524  518.312   71.504   33.163   2.0214   34.006   2.3680 -0.8425674 3.113458 
1 1 1    2   16   35 o   7.5150   2.0701   12.040   20.412  -1.3355   27.214   29.243   30.863   6.3130   2.7084   8.7171   3.1315 -2.404113 4.140235 
1 1 1    2   16   36 o   43.467   1.9146  846.339   67.558  834.152   80.400  875.611  124.607   43.101   2.1008   43.833   3.2015 -0.7325401 3.829245 
1 1 1    2   16   37 o   7.7480   1.7135   25.793   12.938   20.885   16.641   33.293   20.573   6.9732   2.3082   8.5228   2.5330 -1.549609 3.426927 
1 1 1    2   16   38 o   40.720   1.6819  757.693   59.868  690.666   90.524  809.798   79.815   39.028   2.6122   42.412   2.1194 -3.383480 3.363800 
1 1 1    2   17    1 o  198.487   6.1487 17646.96  1083.39 18092.35  1530.45 17199.60  1533.84  201.022   8.5742  195.952   8.8154 5.069183 12.29749 
1 1 1    2   17    2 o  213.522   9.3023 20443.36  1763.66   0.0000   0.0000 20443.36  1763.66  ?   ?   213.522   9.3023      ?      ? 
1 1 1    2   17    3 o  148.843   6.7053  9887.11  886.202  9887.11  886.202   0.0000   0.0000  148.843   6.7053  ?   ?       ?      ? 
1 1 1    2   17    4 o  185.273   8.1721 15359.59  1344.41   0.0000   0.0000 15359.59  1344.41  ?   ?   185.273   8.1721      ?      ? 
1 1 1    2   17    5 o  219.712   9.5565 21672.71  1864.38   0.0000   0.0000 21672.71  1864.38  ?   ?   219.712   9.5565      ?      ? 
1 1 1    2   17    6 o  145.634   6.6434  9472.53  859.087   0.0000   0.0000  9472.53  859.087  ?   ?   145.634   6.6434      ?      ? 
1 1 1    2   17    7 o  169.902   7.5192 12925.90  1134.38 12925.90  1134.38   0.0000   0.0000  169.902   7.5192  ?   ?       ?      ? 
1 1 1    2   17    8 o  243.190   7.4944 26744.00  1617.04 27868.62  2281.97 25609.71  2291.75  248.430   10.345  237.951   10.847 10.47946 14.98879 
1 1 1    2   17    9 o  156.771   7.0895 10999.85  986.886   0.0000   0.0000 10999.85  986.886  ?   ?   156.771   7.0895      ?      ? 
1 1 1    2   17   10 o  165.663   7.4426 12296.48  1094.80   0.0000   0.0000 12296.48  1094.80  ?   ?   165.663   7.4426      ?      ? 
1 1 1    2   17   11 o  180.948   8.0196 14700.38  1288.53 14700.38  1288.53   0.0000   0.0000  180.948   8.0196  ?   ?       ?      ? 
1 1 1    2   17   14 o   98.375   4.9783  4318.69  434.866   0.0000   0.0000  4318.69  434.866  ?   ?    98.375   4.9783      ?      ? 
1 1 1    2   17   15 o   88.168   2.9251  3548.97  211.806  3700.79  258.004  3235.15  370.929   91.198   3.1861   85.138   4.9066 6.059982 5.850286 
1 1 1    2   17   16 o  152.296   4.1618 10237.03  532.641  9949.92  650.834 10819.35  926.889  149.290   4.9097  155.302   6.7215 -6.012039 8.323661 
1 1 1    2   17   17 o   73.013   4.2073  2376.01  272.764   0.0000   0.0000  2376.01  272.764  ?   ?    73.013   4.2073      ?      ? 
1 1 1    2   17   18 o   73.557   2.9953  2412.01  195.623  2395.57  277.564  2428.23  275.751   73.306   4.2642   73.808   4.2075 -0.5020523 5.990568 
1 1 1    2   17   19 o   45.785   2.2378  934.685   84.954  937.483  103.199  928.803  149.633   45.913   2.5314   45.657   3.6909 0.2564430 4.475587 
1 1 1    2   17   20 o  101.158   3.0583  4527.73  259.019  4448.31  316.016  4690.30  452.135   99.908   3.5622  102.407   4.9722 -2.499092 6.116582 
1 1 1    2   17   21 o   97.373   2.8440  4249.98  233.943  4179.77  395.791  4287.69  290.030   96.666   4.6111   98.081   3.3302 -1.415131 5.687976 
1 1 1    2   17   22 o   32.214   1.3959  455.825   39.515  424.820   51.627  499.677   61.399   30.910   1.8810   33.518   2.0630 -2.607885 2.791787 
1 1 1    2   17   23 o   30.347   1.6523  411.551   43.988  399.920   67.136  420.300   58.229   29.963   2.5234   30.732   2.1339 -0.7685204 3.304666 
1 1 1    2   17   24 o  125.275   3.3756  7012.27  375.492  7012.27  375.492   0.0000   0.0000  125.275   3.3756  ?   ?       ?      ? 
1 1 1    2   17   25 o   17.334   2.1489  133.844   33.075  133.844   33.075   0.0000   0.0000   17.334   2.1489  ?   ?       ?      ? 
1 1 1    2   17   26 o   82.106   2.8483  3167.93  187.161  3375.80  225.442  2706.91  335.734   86.892   2.9219   77.320   4.8901 9.571533 5.696558 
1 1 1    2   17   27 o   65.995   2.4933  2009.06  132.337  2088.92  158.664  1826.53  239.888   68.378   2.6132   63.612   4.2470 4.765728 4.986616 
1 1 1    2   17   28 o   36.503   1.9503  559.245   51.868  533.697   57.935  662.426  116.429   34.608   1.8853   38.399   3.4148 -3.790138 3.900622 
1 1 1    2   17   29 o   61.344   2.4541  1712.51  122.900  1744.55  148.090  1641.62  220.285   62.440   2.6710   60.248   4.1177 2.192234 4.908132 
1 1 1    2   17   30 o   57.017   2.1155  1381.70   89.661  1322.31  101.011  1602.31  194.689   54.434   2.0898   59.601   3.6788 -5.166382 4.230958 
1 1 1    2   17   31 o   81.371   1.9343  2922.87  137.988  2688.10  178.831  3268.32  216.929   77.440   2.6007   85.303   2.8640 -7.862991 3.868598 
1 1 1    2   17   32 o  114.606   2.4967  5908.92  249.914  5762.62  323.663  6124.94  393.286  113.036   3.2247  116.176   3.8125 -3.139435 4.993376 
1 1 1    2   17   33 o   8.6975   1.8247   29.681   14.013   22.596   16.459   48.349   26.716   7.1784   2.2897   10.217   2.8416 -3.038279 3.649314 
1 1 1    2   17   34 o   18.719   1.7997  157.409   29.763  137.001   41.337  179.377   42.888   17.449   2.6680   19.990   2.4162 -2.541061 3.599479 
1 1 1    2   17   35 o   17.085   1.7825  130.599   23.025  127.653   26.664  139.237   45.660   16.895   1.7774   17.274   3.0903 -0.3794727 3.564957 
1 1 1    2   17   36 o   7.3048   1.9594   14.888   17.761   4.8190   23.496   28.313   27.130   6.2401   2.5871   8.3695   2.9434 -2.129387 3.918779 
1 1 1    2   17   37 o   21.811   1.6494  222.277   29.476  236.387   36.099  194.049   51.060   22.963   1.7704   20.659   2.7835 2.304165 3.298866 
1 1 1    2   17   38 o   55.153   2.4283  1373.06  109.824  1485.98  200.687  1324.78  131.215   56.354   4.0106   53.951   2.7390 2.402882 4.856652 
1 1 1    2   18    1 o  145.705   6.6538  9489.66  860.851   0.0000   0.0000  9489.66  860.851  ?   ?   145.705   6.6538      ?      ? 
1 1 1    2   18    2 o  304.487   9.4276 42418.34  2537.59 46850.38  3585.95 37972.70  3591.45  320.912   12.584  288.063   14.041 32.84842 18.85514 
1 1 1    2   18    3 o   56.444   2.5098  1415.70  125.717  1475.66  181.199  1360.04  174.568   57.595   3.5431   55.292   3.5556 2.302708 5.019585 
1 1 1    2   18    4 o  103.981   5.0516  4819.75  466.404  4819.75  466.404   0.0000   0.0000  103.981   5.0516  ?   ?       ?      ? 
1 1 1    2   18    5 o  126.533   5.9433  7148.51  667.749   0.0000   0.0000  7148.51  667.749  ?   ?   126.533   5.9433      ?      ? 
1 1 1    2   18    6 o  116.854   3.2968  5957.05  323.528  5709.99  393.852  6469.64  567.309  113.266   3.9160  120.441   5.3047 -7.174713 6.593558 
1 1 1    2   18    7 o   77.280   3.0459  2678.08  207.445  2988.27  289.350  2350.04  297.564   81.934   3.9772   72.626   4.6142 9.307396 6.091731 
1 1 1    2   18    8 o   38.885   2.1833  655.313   73.552  600.182   92.745  748.760  120.746   36.742   2.8428   41.028   3.3144 -4.286381 4.366527 
1 1 1    2   18   12 f  253.417   7.8328 29238.35  1761.89 30107.82  2490.19 28366.78  2493.19  257.289   10.900  249.545   11.252 7.744888 15.66564 
1 1 1    2   18   13 o  116.435   3.9742  6063.14  410.653  6290.34  580.294  5835.22  581.208  118.637   5.5086  114.234   5.7300 4.403343 7.948427 
1 1 1    2   18   14 o  151.542   6.9236 10305.89  931.646   0.0000   0.0000 10305.89  931.646  ?   ?   151.542   6.9236      ?      ? 
1 1 1    2   18   15 o  128.576   4.2831  7402.89  488.869  7592.60  691.196  7213.00  691.536  130.238   5.9769  126.913   6.1365 3.325455 8.566239 
1 1 1    2   18   16 o   34.237   2.2203  496.669   65.594  421.350   81.792  632.410  109.803   30.777   2.9930   37.698   3.2803 -6.921103 4.440503 
1 1 1    2   18   17 o   86.445   3.2748  3339.10  250.847  3588.20  354.966  3090.61  354.538   89.686   4.4573   83.204   4.7988 6.482002 6.549509 
1 1 1    2   18   18 o   96.215   3.4961  4137.91  298.675  4173.19  422.699  4102.73  422.083   96.627   4.9266   95.803   4.9617 0.8237915 6.992149 
1 1 1    2   18   19 o   61.831   2.8081  1707.28  153.987  1618.31  218.391  1795.24  217.155   60.219   4.0843   63.443   3.8548 -3.224297 5.616111 
1 1 1    2   18   20 o  119.276   4.0807  6393.42  432.168  6350.12  612.356  6436.38  610.007  118.866   5.8018  119.686   5.7399 -0.8200302 8.161345 
1 1 1    2   18   21 o   50.080   2.7713  1166.40  117.822  1479.07  161.649  812.020  172.092   57.590   3.1611   42.569   4.5528 15.02049 5.542623 
1 1 1    2   18   22 o   18.336   2.4213  182.902   25.337  193.712   27.254  114.075   68.769   20.876   1.4702   15.796   4.6141 5.080282 4.842676 
1 1 1    2   18   23 o  121.112   4.0463  6572.83  435.141  6572.83  435.141   0.0000   0.0000  121.112   4.0463  ?   ?       ?      ? 
1 1 1    2   18   24 o  140.043   6.3558  8962.04  790.346  8962.04  790.346   0.0000   0.0000  140.043   6.3558  ?   ?       ?      ? 
1 1 1    2   18   25 o   14.504   2.7376   97.033   33.965   97.033   33.965   0.0000   0.0000   14.504   2.7376  ?   ?       ?      ? 
1 1 1    2   18   26 o   16.724   2.6647  139.456   27.635  144.287   29.540  105.581   78.224   17.999   1.8483   15.448   4.9985 2.550945 5.329302 
1 1 1    2   18   27 o   71.472   2.4773  2300.27  144.956  2307.30  174.320  2284.50  260.971   71.820   2.7335   71.123   4.1323 0.6966934 4.954603 
1 1 1    2   18   28 o   95.678   2.3415  4112.55  198.916  4156.82  283.009  4069.33  279.642   96.186   3.3136   95.170   3.3091 1.016060 4.682989 
1 1 1    2   18   29 o   25.077   1.3888  278.568   29.544  274.109   36.575  286.941   50.117   24.807   1.6605   25.348   2.2267 -0.5408688 2.777645 
1 1 1    2   18   30 o   36.128   1.4642  573.814   46.602  503.480   61.578  668.097   71.295   33.578   2.0653   38.678   2.0759 -5.100479 2.928317 
1 1 1    2   18   31 o   29.947   1.5433  407.163   40.020  433.061   52.188  370.195   62.351   31.148   1.8870   28.746   2.4428 2.401632 3.086695 
1 1 1    2   18   32 o   84.609   2.0200  3195.93  149.740  3073.09  194.842  3373.15  234.030   82.716   2.6528   86.502   3.0469 -3.785080 4.039946 
1 1 1    2   18   33 o   13.686   1.8984   80.874   21.416   65.674   26.206  111.430   37.157   11.869   2.5618   15.503   2.8024 -3.634262 3.796887 
1 1 1    2   18   34 o   9.7919   2.2861   39.976   23.027   30.674   30.177   52.944   35.629   8.7784   3.1025   10.805   3.3585 -2.027015 4.572212 
1 1 1    2   18   35 o   27.149   2.1357  347.675   48.837  291.035   78.897  382.858   62.182   25.167   3.5306   29.131   2.4040 -3.963579 4.271317 
1 1 1    2   18   36 o   30.008   2.1493  420.038   54.292  379.201   90.044  443.365   68.054   28.693   3.5342   31.322   2.4470 -2.628138 4.298596 
1 1 1    2   18   37 o   6.3937   1.9079   0.1895   18.846  -9.7036   25.788   11.529   27.610   5.6649   2.5263   7.1226   2.8598 -1.457715 3.815790 
1 1 1    2   19    0 o  223.424   9.7672 22464.25  1929.27   0.0000   0.0000 22464.25  1929.27  223.424   9.7672  223.424   9.7672 -0.000000 0.000000 
1 1 1    2   19    1 o   55.129   3.6564  1352.35  178.986  1352.35  178.986   0.0000   0.0000   55.129   3.6564  ?   ?       ?      ? 
1 1 1    2   19    2 o  223.716   9.7393 22575.84  1934.68 22575.84  1934.68   0.0000   0.0000  223.716   9.7393  ?   ?       ?      ? 
1 1 1    2   19    3 o   82.747   4.3656  3049.85  320.765  3049.85  320.765   0.0000   0.0000   82.747   4.3656  ?   ?       ?      ? 
1 1 1    2   19    4 o   44.378   2.2422  873.925   87.880  894.237  131.937  857.727  117.821   44.837   3.3140   43.919   3.0212 0.9177513 4.484438 
1 1 1    2   19    5 o  139.546   6.4346  8709.89  797.308   0.0000   0.0000  8709.89  797.308  ?   ?   139.546   6.4346      ?      ? 
1 1 1    2   19    6 o  165.057   7.4139 12218.21  1086.59   0.0000   0.0000 12218.21  1086.59  ?   ?   165.057   7.4139      ?      ? 
1 1 1    2   19    7 o  200.634   6.2276 18131.47  1109.41 18202.09  1563.21 18059.81  1574.73  201.044   8.7567  200.224   8.8574 0.8200378 12.45525 
1 1 1    2   19   10 o   83.998   4.5314  3146.20  337.981   0.0000   0.0000  3146.20  337.981  ?   ?    83.998   4.5314      ?      ? 
1 1 1    2   19   11 o  142.187   4.6492  9067.76  586.445  9472.36  827.072  8658.65  831.664  145.413   6.4055  138.960   6.7402 6.452515 9.298423 
1 1 1    2   19   12 o  133.326   6.2449  7961.37  739.312   0.0000   0.0000  7961.37  739.312  ?   ?   133.326   6.2449      ?      ? 
1 1 1    2   19   13 o  168.125   5.3792 12734.20  801.446 13634.35  1132.58 11831.39  1134.25  174.166   7.3235  162.085   7.8810 12.08057 10.75847 
1 1 1    2   19   14 f   80.438   4.4450  2884.90  317.481   0.0000   0.0000  2884.90  317.481  ?   ?    80.438   4.4450      ?      ? 
1 1 1    2   19   15 f   92.308   3.3965  3803.26  278.371  3849.41  393.233  3756.90  394.120   92.873   4.7684   91.743   4.8380 1.129745 6.792976 
1 1 1    2   19   16 o  109.416   5.3837  5355.57  523.057   0.0000   0.0000  5355.57  523.057  ?   ?   109.416   5.3837      ?      ? 
1 1 1    2   19   17 o  150.169   4.8813 10154.44  650.529 10532.85  919.995  9776.05  919.979  153.007   6.7715  147.332   7.0323 5.675629 9.762529 
1 1 1    2   19   18 o  111.033   5.4631  5527.97  538.613  5527.97  538.613   0.0000   0.0000  111.033   5.4631  ?   ?       ?      ? 
1 1 1    2   19   19 o  118.281   4.0543  6290.12  425.636  6508.96  603.180  6073.08  600.708  120.353   5.6442  116.209   5.8216 4.144203 8.108515 
1 1 1    2   19   20 f   79.193   3.1448  2811.20  221.133  2832.39  313.714  2790.27  311.754   79.490   4.4446   78.896   4.4501 0.5940704 6.289553 
1 1 1    2   19   21 o   84.266   4.6305  3188.31  346.473  3188.31  346.473   0.0000   0.0000   84.266   4.6305  ?   ?       ?      ? 
1 1 1    2   19   23 o  100.782   2.9972  4606.62  254.261  4449.00  430.944  4690.79  314.915   99.229   4.8910  102.335   3.4657 -3.105186 5.994369 
1 1 1    2   19   24 o   61.757   2.1583  1718.09  113.419  1665.17  188.111  1748.31  142.166   60.934   3.4767   62.581   2.5584 -1.647038 4.316593 
1 1 1    2   19   25 o   60.342   2.5913  1626.60  138.842  1626.60  138.842   0.0000   0.0000   60.342   2.5913  ?   ?       ?      ? 
1 1 1    2   19   26 o  105.080   2.5302  4965.68  236.069  4945.63  334.802  4985.49  332.910  104.862   3.5957  105.297   3.5606 -0.4348831 5.060338 
1 1 1    2   19   27 o   61.137   1.8359  1671.66   99.578  1764.38  141.768  1581.38  139.900   62.819   2.5416   59.454   2.6500 3.365147 3.671807 
1 1 1    2   19   28 o   66.712   2.6087  2019.94  147.116  1967.95  247.642  2048.29  182.885   65.876   4.2336   67.549   3.0491 -1.673012 5.217347 
1 1 1    2   19   29 o   94.743   2.3526  4047.21  197.381  4424.03  281.067  3680.55  277.250   99.152   3.1924   90.334   3.4565 8.818687 4.705203 
1 1 1    2   19   30 o   36.379   1.6353  591.867   52.764  633.060   75.704  552.952   73.580   37.615   2.2666   35.143   2.3579 2.471561 3.270681 
1 1 1    2   19   31 o   23.492   1.6944  247.749   35.255  227.965   49.928  267.422   49.787   22.546   2.4940   24.438   2.2944 -1.892166 3.388834 
1 1 1    2   19   32 o   24.024   1.8386  258.037   38.861  250.439   51.263  268.302   59.587   23.626   2.4435   24.421   2.7479 -0.7944546 3.677217 
1 1 1    2   19   33 o   25.914   1.7225  301.739   39.631  302.354   55.762  301.112   56.335   25.942   2.4207   25.885   2.4510 0.5721092E-01 3.444920 
1 1 1    2   19   34 o   26.841   2.0509  339.382   46.633  276.814   73.701  381.155   60.220   24.595   3.3748   29.088   2.3316 -4.493101 4.101880 
1 1 1    2   19   35 o   39.637   1.7630  710.870   61.944  668.815   88.070  752.043   87.141   38.451   2.5795   40.823   2.4040 -2.372177 3.526073 
1 1 1    2   19   36 o   43.466   1.8129  858.391   69.743  788.465   99.370  926.273   97.908   41.674   2.6854   45.258   2.4363 -3.583748 3.625873 
1 1 1    2   20    0 o  295.123   12.760 39469.59  3329.50   0.0000   0.0000 39469.59  3329.50  295.123   12.760  295.123   12.760 -0.000000 0.000000 
1 1 1    2   20    1 o  210.977   6.5528 20086.71  1226.94 20804.09  1733.98 19367.37  1736.33  214.814   9.0907  207.140   9.4403 7.673828 13.10569 
1 1 1    2   20    2 o  142.367   6.5099  9070.15  822.941  9070.15  822.941   0.0000   0.0000  142.367   6.5099  ?   ?       ?      ? 
1 1 1    2   20    3 o  124.513   4.1388  6934.46  456.441  6334.22  642.187  7547.27  648.875  119.031   6.0760  129.995   5.6215 -10.96355 8.277562 
1 1 1    2   20    4 o  103.939   3.6177  4821.05  333.812  4859.55  468.401  4781.31  475.851  104.367   5.0544  103.511   5.1773 0.8559189 7.235415 
1 1 1    2   20    5 o  117.795   5.5561  6197.81  581.144  6197.81  581.144   0.0000   0.0000  117.795   5.5561  ?   ?       ?      ? 
1 1 1    2   20    6 o  193.800   8.5118 16924.81  1464.74 16924.81  1464.74   0.0000   0.0000  193.800   8.5118  ?   ?       ?      ? 
1 1 1    2   20    7 o   96.130   4.7696  4122.82  407.127  4122.82  407.127   0.0000   0.0000   96.130   4.7696  ?   ?       ?      ? 
1 1 1    2   20    8 o  138.608   3.9443  8625.95  454.327  8697.70  553.912  8478.46  794.199  139.661   4.4666  137.554   6.5023 2.106735 7.888681 
1 1 1    2   20    9 o   81.333   4.4572  2949.94  321.898   0.0000   0.0000  2949.94  321.898  ?   ?    81.333   4.4572      ?      ? 
1 1 1    2   20   10 o   44.714   2.5357  889.782  100.646  862.505  140.473  918.556  144.274   44.010   3.5946   45.419   3.5774 -1.408157 5.071409 
1 1 1    2   20   12 o  113.230   5.4929  5729.26  552.271  5729.26  552.271   0.0000   0.0000  113.230   5.4929  ?   ?       ?      ? 
1 1 1    2   20   13 o   44.525   2.3813  870.291   93.131  963.349  145.108  805.111  121.442   46.516   3.5132   42.534   3.2155 3.981792 4.762586 
1 1 1    2   20   15 o   22.653   2.4276  198.749   44.216  331.853   84.892  149.198   51.796   27.292   3.5031   18.014   3.3618 9.277605 4.855231 
1 1 1    2   20   16 o  135.396   6.3455  8242.24  762.886   0.0000   0.0000  8242.24  762.886  ?   ?   135.396   6.3455      ?      ? 
1 1 1    2   20   17 o  100.545   3.6257  4541.57  322.461  4083.28  455.578  5001.67  456.480   95.402   5.3780  105.687   4.8642 -10.28510 7.251449 
1 1 1    2   20   18 o   80.017   3.1598  2869.34  224.108  3068.24  317.232  2671.18  316.642   82.811   4.3142   77.223   4.6178 5.587181 6.319550 
1 1 1    2   20   19 o  143.355   6.7145  9337.61  854.697   0.0000   0.0000  9337.61  854.697  ?   ?   143.355   6.7145      ?      ? 
1 1 1    2   20   22 o   82.609   4.5696  3077.76  335.193   0.0000   0.0000  3077.76  335.193  ?   ?    82.609   4.5696      ?      ? 
1 1 1    2   20   23 o  101.915   3.0743  4793.18  261.582  4353.96  442.717  5028.75  324.231   97.943   5.0906  105.887   3.4485 -7.943306 6.148649 
1 1 1    2   20   24 o   27.633   2.2673  315.197   47.711  292.310   54.018  396.409  101.752   25.592   2.3771   29.675   3.8616 -4.083200 4.534602 
1 1 1    2   20   25 o   41.650   1.6669  780.547   60.985  652.615   86.532  906.801   85.962   38.213   2.5503   45.087   2.1472 -6.874634 3.333793 
1 1 1    2   20   26 o   14.416   1.7427   94.831   21.681   83.840   30.873  105.525   30.453   13.457   2.6780   15.375   2.2306 -1.918589 3.485321 
1 1 1    2   20   27 o   78.740   2.0892  2781.18  146.069  2802.15  207.553  2760.59  205.606   79.033   2.9576   78.447   2.9517 0.5867081 4.178487 
1 1 1    2   20   28 o   89.048   2.2546  3573.74  177.614  3949.44  252.428  3205.35  249.958   93.748   3.0324   84.349   3.3374 9.398926 4.509285 
1 1 1    2   20   29 o   37.040   2.2691  629.964   71.692  574.277  116.048  664.334   91.171   35.604   3.6707   38.476   2.6686 -2.871765 4.538253 
1 1 1    2   20   30 o   49.938   2.0569  1142.85   87.598  1204.46  111.329  1042.72  141.939   51.841   2.4185   48.035   3.3278 3.806450 4.113811 
1 1 1    2   20   31 o   46.007   1.9463  936.917   77.957  879.811   99.582  1027.31  125.287   44.270   2.5333   47.743   2.9554 -3.472424 3.892527 
1 1 1    2   20   32 o   59.085   2.5089  1593.48  131.143  1453.65  186.749  1729.54  184.207   56.446   3.7260   61.724   3.3610 -5.278755 5.017889 
1 1 1    2   20   33 o   55.702   1.8745  1405.12   92.517  1313.78  131.705  1494.09  129.989   53.873   2.7533   57.532   2.5446 -3.658901 3.749044 
1 1 1    2   20   34 o   36.631   1.7483  607.943   56.564  537.232   80.030  678.523   79.956   34.459   2.6156   38.803   2.3206 -4.344463 3.496638 
1 1 1    2   20   35 o   35.212   1.6285  567.001   49.694  521.372   77.460  598.916   64.782   33.922   2.5717   36.503   1.9987 -2.581074 3.257027 
1 1 1    2   20   36 o   26.756   2.8127  366.154   53.630  286.759  105.304  393.958   62.316   24.005   5.0979   29.507   2.3784 -5.502575 5.625426 
1 1 1    2   21    0 o  288.824   12.527 37875.31  3199.03   0.0000   0.0000 37875.31  3199.03  288.824   12.527  288.824   12.527 -0.000000 0.000000 
1 1 1    2   21    1 o   90.299   4.7085  3637.70  377.531   0.0000   0.0000  3637.70  377.531  ?   ?    90.299   4.7085      ?      ? 
1 1 1    2   21    2 o   65.314   3.9835  1900.55  231.025   0.0000   0.0000  1900.55  231.025  ?   ?    65.314   3.9835      ?      ? 
1 1 1    2   21    3 o   92.744   4.7213  3837.51  388.806  3837.51  388.806   0.0000   0.0000   92.744   4.7213  ?   ?       ?      ? 
1 1 1    2   21    4 o  199.340   8.7683 17942.12  1552.01 17942.12  1552.01   0.0000   0.0000  199.340   8.7683  ?   ?       ?      ? 
1 1 1    2   21    5 o  176.755   5.5100 13965.08  864.791 13965.08  864.791   0.0000   0.0000  176.755   5.5100  ?   ?       ?      ? 
1 1 1    2   21    6 o   42.907   2.1512  819.578   75.463  820.334   90.546  817.859  136.547   42.957   2.3738   42.857   3.5882 0.1003609 4.302340 
1 1 1    2   21    7 o  136.255   6.2430  8317.18  755.320  8317.18  755.320   0.0000   0.0000  136.255   6.2430  ?   ?       ?      ? 
1 1 1    2   21    8 o  137.191   6.3034  8431.16  767.863  8431.16  767.863   0.0000   0.0000  137.191   6.3034  ?   ?       ?      ? 
1 1 1    2   21    9 f  163.234   5.1287 11896.97  743.363 11896.97  743.363   0.0000   0.0000  163.234   5.1287  ?   ?       ?      ? 
1 1 1    2   21   10 o  213.339   9.4027 20601.14  1781.18   0.0000   0.0000 20601.14  1781.18  ?   ?   213.339   9.4027      ?      ? 
1 1 1    2   21   11 o   24.910   3.1168  310.904   65.085  513.929   91.375  101.818   92.729   33.986   3.0279   15.834   5.4488 18.15154 6.233589 
1 1 1    2   21   12 o   36.991   2.5937  609.602   85.166  588.407  119.704  631.330  121.197   36.339   3.7098   37.644   3.6259 -1.305157 5.187479 
1 1 1    2   21   13 o   11.955   4.2270 -57.2178   15.568 -66.6360   16.206   55.328   56.022  ?   ?    11.955   4.2270      ?      ? 
1 1 1    2   21   14 o   81.851   3.1922  2997.07  231.441  2747.04  326.287  3250.25  328.337   78.390   4.6876   85.311   4.3344 -6.920525 6.384420 
1 1 1    2   21   15 o  105.320   3.7258  4973.58  348.429  4958.73  492.007  4988.52  493.501  105.162   5.2690  105.477   5.2692 -0.3152924 7.451613 
1 1 1    2   21   16 o  236.553   10.579 25941.52  2221.99   0.0000   0.0000 25941.52  2221.99  ?   ?   236.553   10.579      ?      ? 
1 1 1    2   21   17 o   55.136   2.7304  1365.20  132.770  1181.40  187.452  1550.24  188.081   51.369   4.1096   58.902   3.5961 -7.532669 5.460837 
1 1 1    2   21   20 o   16.928   4.4046  133.699   66.840   0.0000   0.0000  133.699   66.840  ?   ?    16.928   4.4046      ?      ? 
1 1 1    2   21   21 o   52.722   2.7686  1247.57  129.395  1150.96  179.908  1351.09  186.241   50.596   4.0045   54.849   3.8241 -4.252892 5.537136 
1 1 1    2   21   22 o   12.663   3.2577   37.746   54.528 -44.7004   78.797  113.510   75.536   9.5016   4.3107   15.824   4.8855 -6.322006 6.515410 
1 1 1    2   21   23 o   41.279   3.9232  767.513  143.799   0.0000   0.0000  767.513  143.799  ?   ?    41.279   3.9232      ?      ? 
1 1 1    2   21   24 o   34.158   1.6296  521.340   49.355  554.086   69.880  488.747   69.716   35.235   2.2336   33.081   2.3734 2.153816 3.259130 
1 1 1    2   21   25 o   21.185   1.6539  201.033   30.848  234.410   44.126  169.126   43.143   22.918   2.1683   19.451   2.4980 3.467724 3.307803 
1 1 1    2   21   26 o   19.067   2.4304  162.540   41.148  162.540   41.148   0.0000   0.0000   19.067   2.4304  ?   ?       ?      ? 
1 1 1    2   21   27 o   65.963   1.9328  1951.28  113.199  1953.62  160.901  1948.98  159.286   65.999   2.7456   65.927   2.7210 0.7254791E-01 3.865507 
1 1 1    2   21   28 o   38.056   1.5785  638.151   52.830  530.581   70.414  776.694   79.910   34.432   2.3031   41.679   2.1592 -7.247330 3.156989 
1 1 1    2   21   29 o   49.965   2.0278  1129.40   86.990  1148.89  110.385  1097.47  141.307   50.624   2.4557   49.306   3.2276 1.318604 4.055582 
1 1 1    2   21   30 o   32.232   1.8112  464.744   51.007  476.059   79.983  456.988   66.219   32.531   2.7690   31.933   2.3354 0.5979271 3.622332 
1 1 1    2   21   31 o   63.750   2.3188  1874.76  124.539  1734.45  207.933  1953.24  155.520   61.630   3.7997   65.870   2.6590 -4.240089 4.637664 
1 1 1    2   21   32 o   9.3988   2.2065   36.779   22.049   23.064   30.531   51.731   31.877   8.2102   3.0861   10.587   3.1545 -2.377162 4.412982 
1 1 1    2   21   33 o   41.038   1.6240  760.077   58.517  748.874   89.298  768.508   77.468   40.726   2.4694   41.350   2.1099 -0.6235886 3.247981 
1 1 1    2   21   34 o   48.582   1.8243  1074.36   78.231  949.734  111.253  1196.27  110.029   45.719   2.7405   51.445   2.4087 -5.726032 3.648562 
1 1 1    2   21   35 o   12.978   2.2171   80.279   25.508   63.340   35.898   97.554   36.252   11.584   3.3194   14.372   2.9399 -2.788078 4.434109 
1 1 1    2   22    1 o   89.824   4.6828  3599.89  373.495  3599.89  373.495   0.0000   0.0000   89.824   4.6828  ?   ?       ?      ? 
1 1 1    2   22    2 o   60.266   3.5940  1617.20  192.328  1617.20  192.328   0.0000   0.0000   60.266   3.5940  ?   ?       ?      ? 
1 1 1    2   22    4 o  165.798   4.6377 12475.64  637.005 12772.79  777.826 11870.44  1110.04  169.123   5.1796  162.473   7.6944 6.650574 9.275324 
1 1 1    2   22    5 o  124.730   3.6719  7035.42  378.787  7198.05  461.644  6700.32  662.655  127.101   4.0905  122.359   6.0991 4.741959 7.343801 
1 1 1    2   22    6 o  124.056   4.1406  6887.52  455.868  7042.83  639.558  6727.12  649.958  125.496   5.7394  122.615   5.9697 2.881050 8.281181 
1 1 1    2   22    7 o  191.079   5.9953 16483.97  1016.84 16884.12  1432.59 16077.69  1443.53  193.468   8.3393  188.691   8.6157 4.777039 11.99055 
1 1 1    2   22    8 o   57.802   2.2386  1496.70  108.737  1517.68  134.195  1456.60  185.551   58.419   2.5870   57.185   3.6542 1.234413 4.477275 
1 1 1    2   22    9 o  292.953   12.883 39775.85  3351.32 39775.85  3351.32   0.0000   0.0000  292.953   12.883  ?   ?       ?      ? 
1 1 1    2   22   10 o  123.318   3.7809  7030.30  380.966  7428.45  464.239  6209.29  666.644  129.052   4.0513  117.584   6.3850 11.46764 7.561815 
1 1 1    2   22   11 o   41.203   2.3911  774.517   83.872  829.250  106.841  686.625  135.391   43.168   2.7873   39.238   3.8860 3.930210 4.782285 
1 1 1    2   22   12 o   70.487   3.0035  2231.47  186.575  2527.72  262.695  1929.93  265.034   75.264   3.9308   65.709   4.5424 9.554680 6.007070 
1 1 1    2   22   13 o   94.068   3.4624  3963.07  289.190  3985.14  407.555  3940.70  410.412   94.336   4.8654   93.799   4.9276 0.5377197 6.924877 
1 1 1    2   22   14 o   25.012   2.3196  273.542   47.105  292.247   87.681  265.953   55.849   25.581   3.8602   24.443   2.5732 1.137651 4.639266 
1 1 1    2   22   15 o   94.331   5.1559  4002.41  431.864  4002.41  431.864   0.0000   0.0000   94.331   5.1559  ?   ?       ?      ? 
1 1 1    2   22   18 o   46.283   2.6203  962.069  107.243  861.540  151.585  1062.81  151.744   43.835   3.8945   48.732   3.5068 -4.896984 5.240686 
1 1 1    2   22   19 o   43.306   2.5980  841.865   99.787  798.287  141.459  885.027  140.783   42.177   3.7772   44.435   3.5681 -2.257832 5.196023 
1 1 1    2   22   20 o   14.858   3.0162   96.474   34.858   95.501   38.357  101.085   83.529   14.336   3.1032   15.379   5.1731 -1.043027 6.032463 
1 1 1    2   22   21 o   34.975   2.4737  541.857   72.444  571.183  126.869  527.670   88.245   35.606   4.0128   34.343   2.8937 1.262959 4.947340 
1 1 1    2   22   22 f   51.998   2.8341  1218.87  130.840  1241.27  186.327  1197.08  183.771   52.471   3.9992   51.525   4.0168 0.9459229 5.668145 
1 1 1    2   22   23 o   28.730   4.2503  373.659  108.427   0.0000   0.0000  373.659  108.427  ?   ?    28.730   4.2503      ?      ? 
1 1 1    2   22   24 o   14.711   1.8950   98.635   24.080   82.006   33.431  116.565   34.713   13.272   2.9163   16.150   2.4207 -2.877196 3.790071 
1 1 1    2   22   25 o   76.772   2.0879  2643.74  142.330  2626.09  201.572  2661.29  200.999   76.513   2.9669   77.031   2.9386 -0.5186386 4.175899 
1 1 1    2   22   26 o   72.452   2.0381  2358.04  131.103  2323.79  185.882  2391.93  184.936   71.921   2.9107   72.984   2.8537 -1.063461 4.076255 
1 1 1    2   22   27 o   13.386   2.2484   83.831   26.048   83.737   34.016   83.964   40.501   13.391   2.9412   13.380   3.4014 0.1042843E-01 4.496729 
1 1 1    2   22   28 o   68.162   2.6698  2111.28  161.416  1992.82  227.321  2231.75  229.245   66.195   3.8675   70.129   3.6814 -3.934258 5.339516 
1 1 1    2   22   29 o   19.411   1.9244  169.885   33.078  158.201   47.312  181.058   46.264   18.746   2.8424   20.077   2.5951 -1.331678 3.848867 
1 1 1    2   22   30 o   44.594   2.0328  927.623   76.530  785.943  123.743  1015.38   97.389   41.615   3.3488   47.573   2.3055 -5.958485 4.065677 
1 1 1    2   22   31 o   19.902   1.8094  178.954   31.853  159.950   44.729  198.508   45.373   18.813   2.6776   20.990   2.4344 -2.177269 3.618794 
1 1 1    2   22   32 f   42.125   1.6404  800.883   60.970  811.321   82.075  788.030   91.075   42.469   2.1765   41.781   2.4549 0.6879845 3.280779 
1 1 1    2   22   33 o   39.007   1.6291  705.193   54.724  587.758   83.724  792.784   72.307   36.002   2.6190   42.012   1.9383 -6.009609 3.258240 
1 1 1    2   22   34 o   9.4771   2.1303   35.975   22.032   10.036   30.459   64.436   31.906   7.2981   2.9770   11.656   3.0481 -4.357866 4.260693 
1 1 1    2   23    0 o  104.259   5.2371  4878.47  482.035   0.0000   0.0000  4878.47  482.035  104.259   5.2371  104.259   5.2371 -0.000000 0.000000 
1 1 1    2   23    1 o   74.647   4.2305  2484.90  280.406   0.0000   0.0000  2484.90  280.406  ?   ?    74.647   4.2305      ?      ? 
1 1 1    2   23    3 o   58.538   3.8624  1527.17  200.762   0.0000   0.0000  1527.17  200.762  ?   ?    58.538   3.8624      ?      ? 
1 1 1    2   23    4 o  124.399   4.0948  6900.91  452.309  6900.91  452.309   0.0000   0.0000  124.399   4.0948  ?   ?       ?      ? 
1 1 1    2   23    5 o  142.798   4.0746  9203.03  483.075  9330.78  589.406  8941.60  843.147  144.554   4.5920  141.043   6.7324 3.511566 8.149285 
1 1 1    2   23    6 o  184.844   5.8149 15489.68  950.733 13893.41  1339.80 17108.73  1349.33  175.062   8.6191  194.627   7.8078 -19.56494 11.62977 
1 1 1    2   23    7 o   88.500   3.2972  3509.33  258.357  3728.38  360.358  3277.66  370.600   91.376   4.4414   85.625   4.8744 5.751282 6.594359 
1 1 1    2   23    8 o  179.747   8.0801 14632.58  1289.62   0.0000   0.0000 14632.58  1289.62  ?   ?   179.747   8.0801      ?      ? 
1 1 1    2   23    9 o   30.256   1.7836  405.834   47.810  386.614   65.014  428.467   70.551   29.479   2.4837   31.032   2.5604 -1.552650 3.567154 
1 1 1    2   23   10 o   84.274   2.9114  3258.07  202.116  3419.26  247.350  2934.21  350.613   87.599   3.1800   80.950   4.8778 6.649208 5.822865 
1 1 1    2   23   11 o  140.359   3.9321  8807.92  460.705  8726.59  561.727  8975.04  805.235  139.650   4.5300  141.067   6.4285 -1.416718 7.864281 
1 1 1    2   23   12 o   24.332   2.9194  270.086   61.345  299.672   86.391  239.996   87.125   25.900   3.7565   22.764   4.4699 3.136208 5.838765 
1 1 1    2   23   13 o  110.885   5.9574  5557.86  586.567   0.0000   0.0000  5557.86  586.567  ?   ?   110.885   5.9574      ?      ? 
1 1 1    2   23   16 o  103.340   3.7194  4830.38  340.757  5123.59  481.035  4535.05  482.775  106.550   5.0844  100.129   5.4300 6.420471 7.438795 
1 1 1    2   23   17 f   46.004   2.6015  949.056  106.263  938.140  149.966  960.062  150.593   45.737   3.6927   46.271   3.6653 -0.5347290 5.202915 
1 1 1    2   23   18 o   63.334   2.8193  1799.55  158.124  1860.38  233.769  1748.24  214.689   64.296   4.0946   62.372   3.8765 1.924435 5.638530 
1 1 1    2   23   19 o   96.870   3.6133  4263.38  310.780  4315.75  440.006  4211.24  439.016   97.475   5.0837   96.265   5.1360 1.210037 7.226537 
1 1 1    2   23   20 o   29.543   2.4952  379.255   60.545  359.818   72.096  425.758  111.517   28.359   2.8631   30.726   4.0874 -2.367243 4.990383 
1 1 1    2   23   21 o   44.591   2.7329  894.457  107.882  801.930  149.144  995.997  156.239   42.156   3.9843   47.026   3.7417 -4.869560 5.465807 
1 1 1    2   23   22 o   46.952   2.8287  997.092  117.762  945.164  167.598  1047.73  165.503   45.717   4.1286   48.188   3.8680 -2.470444 5.657458 
1 1 1    2   23   23 o   54.708   2.7210  1367.65  129.791  1257.09  198.558  1450.13  171.504   52.652   4.2470   56.763   3.4027 -4.111412 5.442024 
1 1 1    2   23   24 o   24.937   4.7815  292.496  102.023   0.0000   0.0000  292.496  102.023  ?   ?    24.937   4.7815      ?      ? 
1 1 1    2   23   25 o   66.322   1.9613  1974.75  115.500  1983.98  163.568  1965.57  163.115   66.478   2.7710   66.167   2.7763 0.3105927 3.922544 
1 1 1    2   23   26 o   55.069   2.1725  1394.60  101.399  1473.68  128.007  1261.41  166.136   57.338   2.5142   52.800   3.5436 4.537727 4.344904 
1 1 1    2   23   27 o   49.424   2.2885  1104.46  100.139  1001.65  140.779  1209.75  142.471   47.058   3.3691   51.790   3.0981 -4.731632 4.577046 
1 1 1    2   23   28 o   78.945   2.1596  2812.99  151.361  2779.22  214.929  2846.23  213.196   78.461   3.0850   79.428   3.0229 -0.9665146 4.319144 
1 1 1    2   23   29 o   15.098   1.9745  100.495   24.380   88.825   29.720  124.505   42.630   13.851   2.5088   16.344   3.0497 -2.492567 3.948993 
1 1 1    2   23   30 o   16.102   2.0155  124.448   27.191  149.383   36.319   92.648   41.016   18.227   2.2440   13.978   3.3486 4.249352 4.031018 
1 1 1    2   23   31 o   47.396   1.7628  1016.55   74.020  948.562  105.414  1082.68  103.963   45.797   2.5923   48.995   2.3897 -3.198269 3.525683 
1 1 1    2   23   32 o   33.228   1.6742  498.402   49.374  519.150   70.773  478.730   68.915   33.905   2.3508   32.550   2.3844 1.354546 3.348366 
1 1 1    2   23   33 o   20.192   1.6181  183.214   28.225  188.214   45.771  180.146   35.854   20.375   2.5299   20.009   2.0180 0.3658447 3.236163 
1 1 1    2   24    1 o   83.359   3.1976  3104.72  236.677  3086.40  334.043  3123.19  335.385   83.112   4.5264   83.606   4.5177 -0.4948807 6.395180 
1 1 1    2   24    2 o   75.583   3.0292  2551.05  203.239  2468.92  286.218  2634.57  288.644   74.351   4.3354   76.815   4.2318 -2.464554 6.058364 
1 1 1    2   24    3 o   33.912   1.5627  495.178   44.563  463.888   54.096  561.245   78.605   32.306   1.8858   35.519   2.4923 -3.213406 3.125390 
1 1 1    2   24    4 o   39.038   2.2388  662.256   75.349  614.212   94.351  746.845  125.194   37.144   2.8607   40.933   3.4445 -3.789284 4.477518 
1 1 1    2   24    7 o   17.848   2.4109  143.418   24.385  143.023   25.924  146.454   71.838   17.939   1.6275   17.757   4.5389 0.1824741 4.821858 
1 1 1    2   24    8 o  110.100   3.7885  5440.85  370.059  5137.72  517.420  5758.26  529.472  106.940   5.4490  113.259   5.2648 -6.318336 7.576948 
1 1 1    2   24    9 o  112.144   3.8128  5620.57  379.668  5620.57  379.668   0.0000   0.0000  112.144   3.8128  ?   ?       ?      ? 
1 1 1    2   24   10 o   15.995   2.3688   81.671   33.288   28.461   38.796  230.158   64.809   9.2808   3.4807   22.709   3.2140 -13.42827 4.737643 
1 1 1    2   24   11 o   96.253   3.4530  4159.60  294.936  3986.32  409.176  4347.00  425.510   94.167   4.8936   98.340   4.8730 -4.172905 6.906016 
1 1 1    2   24   12 o   61.777   3.7106  1706.95  203.544  1706.95  203.544   0.0000   0.0000   61.777   3.7106  ?   ?       ?      ? 
1 1 1    2   24   14 o  100.720   3.6899  4603.12  328.240  5118.12  462.766  4081.68  465.649  106.521   4.8926   94.920   5.5248 11.60020 7.379761 
1 1 1    2   24   15 o   88.156   3.3559  3508.45  262.666  3441.44  370.244  3576.36  372.701   87.299   4.7763   89.013   4.7154 -1.713737 6.711797 
1 1 1    2   24   16 f   67.727   3.0078  2067.54  180.635  1936.41  254.625  2200.41  256.297   65.535   4.3756   69.919   4.1282 -4.383453 6.015678 
1 1 1    2   24   17 o   60.165   2.7575  1628.81  146.565  1628.34  218.456  1629.19  197.651   60.117   4.0925   60.213   3.6968 -0.9688568E-01 5.514917 
1 1 1    2   24   18 o   45.940   2.5053  923.947  100.455  825.139  128.455  1079.51  161.179   42.883   3.3735   48.997   3.7047 -6.113476 5.010529 
1 1 1    2   24   19 o   53.438   2.6538  1298.46  123.686  1365.20  163.034  1207.96  189.851   55.151   3.3292   51.726   4.1335 3.424938 5.307523 
1 1 1    2   24   20 o   69.436   2.9908  2176.72  184.120  2024.16  253.796  2346.21  267.514   66.860   4.2750   72.012   4.1837 -5.152275 5.981528 
1 1 1    2   24   21 o   32.394   1.9901  471.900   56.942  418.991   80.849  523.977   80.211   30.568   2.9787   34.220   2.6398 -3.652218 3.980101 
1 1 1    2   24   22 o   53.294   2.8752  1285.45  136.038  1316.60  193.755  1255.16  191.047   53.936   4.0457   52.652   4.0864 1.283592 5.750314 
1 1 1    2   24   23 o  116.532   4.1872  6306.54  433.227  6224.65  613.618  6387.92  611.737  115.734   5.9710  117.329   5.8719 -1.594276 8.374484 
1 1 1    2   24   25 o   17.863   2.8701  143.474   45.524   0.0000   0.0000  143.474   45.524  ?   ?    17.863   2.8701      ?      ? 
1 1 1    2   24   26 o   16.104   2.9729  128.010   38.213   88.098   87.672  137.370   42.459   14.727   5.2792   17.481   2.7354 -2.753444 5.945818 
1 1 1    2   24   27 o   25.150   1.7371  283.985   38.782  276.401   54.853  291.565   54.838   24.810   2.4899   25.489   2.4229 -0.6791172 3.474195 
1 1 1    2   24   28 o   22.891   1.9003  232.541   38.251  211.809   50.019  261.743   59.363   21.692   2.5969   24.091   2.7751 -2.398424 3.800667 
1 1 1    2   24   29 o   51.762   1.8199  1211.90   83.511  1141.25  118.590  1281.40  117.621   50.234   2.6587   53.290   2.4857 -3.056725 3.639701 
1 1 1    2   24   30 o   26.006   1.7460  304.640   40.259  282.746   55.556  328.851   58.421   25.019   2.5007   26.994   2.4374 -1.974379 3.492060 
1 1 1    2   24   31 o   26.346   1.7360  314.692   40.486  341.087   57.059  287.931   57.454   27.484   2.3381   25.209   2.5668 2.275579 3.472002 
1 1 1    2   24   32 o   20.593   1.7877  193.262   32.410  164.717   45.813  221.863   45.857   19.031   2.7111   22.155   2.3310 -3.124817 3.575444 
1 1 1    2   25    0 o   47.950   3.7536  1042.34  157.563   0.0000   0.0000  1042.34  157.563   47.950   3.7536   47.950   3.7536 -0.000000 0.000000 
1 1 1    2   25    1 o   29.746   2.6191  398.296   68.513  454.648   95.958  339.695   97.853   31.924   3.3851   27.569   3.9974 4.355429 5.238142 
1 1 1    2   25    2 o   51.900   2.4885  1211.60  113.372  1131.49  170.418  1275.21  151.849   50.325   3.8137   53.476   3.1979 -3.150249 4.977043 
1 1 1    2   25    3 o   40.784   2.0503  694.779   70.265  608.794   84.536  886.929  126.373   36.975   2.5748   44.593   3.1915 -7.618389 4.100670 
1 1 1    2   25    4 o   32.732   2.4083  476.971   69.994  476.971   69.994   0.0000   0.0000   32.732   2.4083  ?   ?       ?      ? 
1 1 1    2   25    5 o   70.185   2.2820  1998.39  135.301  1557.76  163.673  2949.29  240.443   59.091   3.1194   81.280   3.3315 -22.18876 4.563969 
1 1 1    2   25    6 o  116.579   5.6076  6132.19  580.471  6132.19  580.471   0.0000   0.0000  116.579   5.6076  ?   ?       ?      ? 
1 1 1    2   25    7 o   37.873   2.0129  644.010   67.088  735.744   94.295  549.975   95.470   40.636   2.6133   35.110   3.0623 5.526039 4.025831 
1 1 1    2   25    8 o   58.276   3.8997  1519.93  201.795   0.0000   0.0000  1519.93  201.795  ?   ?    58.276   3.8997      ?      ? 
1 1 1    2   25   11 o   53.004   2.4191  1252.08  113.854  1252.08  113.854   0.0000   0.0000   53.004   2.4191  ?   ?       ?      ? 
1 1 1    2   25   12 o   26.146   1.9995  287.918   35.206  279.223   38.481  332.575   87.211   25.051   1.7300   27.241   3.6055 -2.190111 3.999015 
1 1 1    2   25   13 o   79.060   2.5437  2690.63  169.524  2469.44  205.742  3158.32  299.172   74.300   3.1185   83.820   4.0196 -9.519661 5.087493 
1 1 1    2   25   14 o   53.859   2.2804  1274.72   97.206  1246.23  113.477  1353.22  188.397   52.852   2.4180   54.866   3.8671 -2.013893 4.560868 
1 1 1    2   25   15 o   97.586   5.1436  4328.33  445.699   0.0000   0.0000  4328.33  445.699  ?   ?    97.586   5.1436      ?      ? 
1 1 1    2   25   16 o   58.952   2.5847  1562.30  135.293  1567.46  190.595  1557.06  192.079   59.054   3.6348   58.849   3.6758 0.2044373 5.169460 
1 1 1    2   25   17 o   24.221   2.8712  291.463   49.236  310.765   56.485  230.407  100.460   26.381   2.4113   22.060   5.2115 4.321312 5.742326 
1 1 1    2   25   18 o   98.528   3.7726  4438.79  329.770  4539.30  478.272  4347.70  455.306   99.548   5.4108   97.507   5.2587 2.040443 7.545238 
1 1 1    2   25   19 o   52.522   2.6365  1236.58  121.785  1195.25  160.346  1292.92  187.220   51.538   3.5039   53.507   3.9405 -1.969536 5.273040 
1 1 1    2   25   20 o   77.413   3.2342  2729.10  222.052  2581.53  314.127  2876.49  313.931   75.267   4.7002   79.559   4.4439 -4.292175 6.468378 
1 1 1    2   25   21 o   21.185   3.4932  212.527   68.359  120.592   97.706  300.677   95.675   16.619   5.5949   25.751   4.1843 -9.132351 6.986465 
1 1 1    2   25   22 o   50.313   4.0944  1151.17  182.921  1151.17  182.921   0.0000   0.0000   50.313   4.0944  ?   ?       ?      ? 
1 1 1    2   25   24 o   16.680   3.2225  107.360   61.429  248.975   88.150 -26.3415   85.652   22.947   4.4870   10.413   4.6264 12.53363 6.444931 
1 1 1    2   25   25 o   94.716   3.4349  4062.81  288.884   0.0000   0.0000  4062.81  288.884  ?   ?    94.716   3.4349      ?      ? 
1 1 1    2   25   26 f   30.697   2.4445  416.756   57.785  450.828  117.091  405.786   66.440   31.340   4.2077   30.055   2.4896 1.285000 4.889078 
1 1 1    2   25   27 o   20.260   2.7961  183.171   34.110  204.437   94.750  180.004   36.561   20.477   5.2011   20.043   2.0543 0.4337807 5.592105 
1 1 1    2   25   28 o   30.896   2.6588  432.487   69.391  466.187  119.688  415.424   85.164   31.620   4.2629   30.171   3.1789 1.449316 5.317669 
1 1 1    2   25   29 o   11.956   2.9943   60.582   34.746   32.593   82.969   66.534   38.263   12.010   4.9077   11.903   3.4317 0.1070833 5.988535 
1 1 1    2   25   30 o   11.665   2.3998   62.618   27.075   42.612   37.542   84.302   39.084   10.031   3.4661   13.299   3.3200 -3.268073 4.799609 
1 1 1    2   25   31 o   31.257   1.9038  434.084   51.963  391.451   66.557  500.634   83.157   29.375   2.5518   33.139   2.8260 -3.764832 3.807570 
1 1 1    2   26    0 o   11.418   5.3147   85.090   59.870   0.0000   0.0000   85.090   59.870   11.418   5.3147   11.418   5.3147 -0.000000 0.000000 
1 1 1    2   26    1 o   30.865   1.6599  423.318   44.131  420.611   55.903  427.795   71.891   30.745   2.0478   30.984   2.6130 -0.2394905 3.319844 
1 1 1    2   26    2 o   55.383   2.3325  1398.73  104.275  1442.24  124.975  1299.05  189.172   56.901   2.4735   53.864   3.9552 3.036922 4.664986 
1 1 1    2   26    3 o   72.777   2.9778  2375.29  192.310  2471.27  271.872  2279.18  272.062   74.263   4.1229   71.290   4.2979 2.973106 5.955677 
1 1 1    2   26    4 o   22.606   2.3300  232.124   36.618  232.341   41.153  231.299   80.240   22.850   2.0283   22.361   4.1953 0.4891548 4.659914 
1 1 1    2   26    5 o   84.440   5.3499  3875.40  278.021  963.421  388.910  6918.90  397.596   44.504   10.076  124.375   3.6002 -79.87090 10.69978 
1 1 1    2   26    6 o   43.881   3.4648  861.060  135.002  861.060  135.002   0.0000   0.0000   43.881   3.4648  ?   ?       ?      ? 
1 1 1    2   26    7 o   59.745   3.7715  1599.57  200.076  1599.57  200.076   0.0000   0.0000   59.745   3.7715  ?   ?       ?      ? 
1 1 1    2   26    8 o   97.947   4.9452  4332.94  430.095  4332.94  430.095   0.0000   0.0000   97.947   4.9452  ?   ?       ?      ? 
1 1 1    2   26    9 f   46.424   2.2648  996.255   82.420  1036.14   97.244  894.525  155.305   48.216   2.2714   44.631   3.9189 3.585495 4.529550 
1 1 1    2   26   10 o   20.060   2.4376  195.793   32.706  203.467   36.516  164.667   73.539   21.377   1.9238   18.743   4.4796 2.633398 4.875207 
1 1 1    2   26   11 o   36.815   2.5223  629.007   75.869  666.528   92.551  552.137  132.472   38.629   2.6982   35.001   4.2624 3.628258 5.044682 
1 1 1    2   26   12 o   26.603   3.1585  322.907   72.878  292.558   99.759  357.641  106.724   25.050   4.6564   28.156   4.2687 -3.106396 6.316962 
1 1 1    2   26   13 o   42.816   2.4893  821.327   91.962  831.146  149.123  815.300  116.820   42.966   3.9087   42.666   3.0835 0.2994461 4.978587 
1 1 1    2   26   14 o   71.591   3.1015  2321.76  196.666  2487.36  276.643  2152.56  279.636   74.232   4.1971   68.951   4.5674 5.280846 6.202945 
1 1 1    2   26   15 o   75.633   2.5673  2482.78  162.166  2320.38  195.489  2841.11  290.388   71.953   3.0598   79.314   4.1233 -7.361153 5.134562 
1 1 1    2   26   16 o   33.033   2.4655  477.512   68.261  531.202  120.683  452.255   82.774   34.298   3.9627   31.768   2.9344 2.530273 4.930900 
1 1 1    2   26   17 o   23.588   3.4880  263.143   70.756  300.059  100.410  226.732   99.722   25.326   4.6359   21.850   5.2128 3.476398 6.976019 
1 1 1    2   26   18 o   80.046   3.2776  2918.73  232.829  3027.71  329.085  2809.51  329.454   81.583   4.5428   78.510   4.7259 3.072220 6.555241 
1 1 1    2   26   19 o   73.200   3.1013  2434.29  201.410  2414.49  290.077  2452.73  279.870   72.875   4.4828   73.524   4.2869 -0.6485443 6.202635 
1 1 1    2   26   22 o   7.6229   2.5219 -27.7860   22.565   4.9827   75.969 -30.9569   23.632   10.753   4.5669   4.4927   2.1412 6.260490 5.043892 
1 1 1    2   26   23 o   11.774   3.3565   25.732   55.747 -11.8403   80.199   60.858   77.544   10.467   4.5692   13.082   4.9180 -2.615096 6.713035 
1 1 1    2   26   24 o   27.381   3.3414  353.081   78.845  307.935  112.287  396.989  110.736   25.327   5.1679   29.434   4.2369 -4.107153 6.682726 
1 1 1    2   26   25 o   50.810   4.1198  1184.78  185.872   0.0000   0.0000  1184.78  185.872  ?   ?    50.810   4.1198      ?      ? 
1 1 1    2   26   26 o   20.688   1.9145  193.956   35.058  205.652   48.765  181.444   50.435   21.353   2.5719   20.023   2.8367 1.330027 3.829034 
1 1 1    2   26   27 o   23.809   1.8375  256.891   38.754  237.308   54.890  276.355   54.723   22.885   2.7013   24.733   2.4918 -1.848406 3.675003 
1 1 1    2   26   28 o   15.321   1.9416  108.760   24.427  109.610   30.164  107.138   41.638   15.604   2.1770   15.038   3.2156 0.5662756 3.883257 
1 1 1    2   26   29 o   5.5797   1.7769 -11.5605   17.841 -11.5088   22.355 -11.6511   29.607   5.1206   2.3121   6.0387   2.6989 -0.9181128 3.553874 
1 1 1    2   26   30 o   29.460   2.0912  396.973   54.579  400.462   74.925  393.028   79.667   29.629   2.8479   29.292   3.0630 0.3376255 4.182410 
1 1 1    2   27    0 o   15.753   3.1763  142.792   30.844  147.371   33.861  120.475   74.750   17.795   2.2393   13.712   5.9448 -0.000000 0.000000 
1 1 1    2   27    1 f   86.931   3.4203  3413.45  264.012  3413.31  373.875  3413.59  372.867   86.927   4.8438   86.935   4.8303 -0.7720947E-02 6.840618 
1 1 1    2   27    2 o   21.304   2.8096  207.431   51.988  187.441   72.751  228.290   74.317   20.048   4.2203   22.560   3.7099 -2.512558 5.619136 
1 1 1    2   27    3 o   34.139   2.5007  522.118   75.790  508.191  106.067  536.647  108.334   33.673   3.5474   34.605   3.5257 -0.9319000 5.001458 
1 1 1    2   27    4 o   45.222   3.0437  914.387  122.218  914.387  122.218   0.0000   0.0000   45.222   3.0437  ?   ?       ?      ? 
1 1 1    2   27    5 o   60.870   2.6884  1654.35  145.304  1654.35  145.304   0.0000   0.0000   60.870   2.6884  ?   ?       ?      ? 
1 1 1    2   27    6 o   65.356   2.7813  1908.29  161.406  1908.29  161.406   0.0000   0.0000   65.356   2.7813  ?   ?       ?      ? 
1 1 1    2   27    7 o   48.639   2.5716  1056.22  111.065  1056.22  111.065   0.0000   0.0000   48.639   2.5716  ?   ?       ?      ? 
1 1 1    2   27    8 o   58.059   2.2564  1473.71  106.367  1423.03  125.960  1599.68  198.579   56.458   2.5126   59.659   3.7486 -3.200657 4.512773 
1 1 1    2   27    9 o   23.421   2.2858  289.491   38.617  347.870   46.934  167.140   67.945   27.947   1.8914   18.896   4.1619 9.050159 4.571509 
1 1 1    2   27   10 o   38.703   2.3155  653.368   72.265  629.239   85.116  715.673  136.772   37.533   2.5539   39.873   3.8630 -2.340233 4.630945 
1 1 1    2   27   11 o   63.205   2.3796  1798.64  126.812  1812.00  156.870  1773.43  215.432   63.652   2.7755   62.757   3.8660 0.8953819 4.759131 
1 1 1    2   27   12 o   24.255   2.5717  241.184   48.953  217.702   56.075  316.413  100.366   22.054   2.8636   26.456   4.2725 -4.402130 5.143377 
1 1 1    2   27   13 o   22.590   2.9971  253.061   49.162  269.137   56.407  202.257  100.274   24.533   2.5894   20.646   5.4060 3.886805 5.994103 
1 1 1    2   27   14 o   35.014   2.4024  545.197   66.702  538.022   78.143  564.461  128.037   34.690   2.5369   35.337   4.0805 -0.6473846 4.804835 
1 1 1    2   27   15 o  110.677   4.1661  5684.40  406.724  5282.11  595.561  6036.00  556.785  106.695   6.2863  114.659   5.4688 -7.963547 8.332234 
1 1 1    2   27   16 o   19.889   2.1461  190.227   34.450  269.580   48.359  108.465   49.088   24.569   2.2166   15.209   3.6756 9.359982 4.292288 
1 1 1    2   27   17 o   56.710   2.7114  1432.12  135.528  1267.43  179.279  1651.75  207.035   52.967   3.8119   60.454   3.8569 -7.487267 5.422727 
1 1 1    2   27   19 o   26.906   3.0835  326.013   73.668  326.013   73.668   0.0000   0.0000   26.906   3.0835  ?   ?       ?      ? 
1 1 1    2   27   20 o   58.247   2.4537  1514.01  117.524  1481.50  141.027  1587.91  212.617   57.430   2.7655   59.064   4.0540 -1.634365 4.907485 
1 1 1    2   27   21 o   31.114   3.2140  453.186   85.591  376.814  121.444  528.559  120.647   28.171   5.0401   34.058   3.9895 -5.887358 6.427921 
1 1 1    2   27   22 o   28.349   3.4222  384.671   81.245  529.811  116.623  247.816  113.246   34.112   3.8503   22.585   5.6586 11.52682 6.844334 
1 1 1    2   27   23 o   18.639   5.3994  166.933   94.520  166.933   94.520   0.0000   0.0000   18.639   5.3994  ?   ?       ?      ? 
1 1 1    2   27   24 o   59.673   3.0512  1648.10  160.839  1844.70  228.451  1454.87  226.482   63.341   4.0618   56.005   4.5543 7.336689 6.102479 
1 1 1    2   27   25 o   33.254   3.1167  520.815   90.857  433.736  129.337  605.655  127.663   30.332   4.8022   36.176   3.9743 -5.844311 6.233447 
1 1 1    2   27   26 o   37.397   4.1921  651.260  139.206   0.0000   0.0000  651.260  139.206  ?   ?    37.397   4.1921      ?      ? 
1 1 1    2   27   27 o   15.999   2.8779  105.527   29.433  100.852   31.262  142.013   87.343   14.944   2.3559   17.054   5.2515 -2.110453 5.755750 
1 1 1    2   27   28 o   13.131   3.1534   82.021   36.305   82.021   36.305   0.0000   0.0000   13.131   3.1534  ?   ?       ?      ? 
1 1 1    2   28    0 o   81.521   4.6160  3006.75  331.685   0.0000   0.0000  3006.75  331.685   81.521   4.6160   81.521   4.6160 -0.000000 0.000000 
1 1 1    2   28    1 o   45.399   2.3538  919.634   94.884  919.634   94.884   0.0000   0.0000   45.399   2.3538  ?   ?       ?      ? 
1 1 1    2   28    2 o   73.985   2.9512  2449.41  193.879  2449.41  193.879   0.0000   0.0000   73.985   2.9512  ?   ?       ?      ? 
1 1 1    2   28    3 o   44.044   2.4545  866.003   95.992  866.003   95.992   0.0000   0.0000   44.044   2.4545  ?   ?       ?      ? 
1 1 1    2   28    4 o   46.587   2.3879  975.989   97.627  958.344  149.168  989.211  129.122   46.179   3.6379   46.995   3.0943 -0.8164482 4.775890 
1 1 1    2   28    5 f   76.966   2.6955  2668.92  173.102  2675.32  211.609  2655.97  300.952   77.284   3.0836   76.648   4.4219 0.6360474 5.390951 
1 1 1    2   28    6 o   25.948   2.4701  284.621   50.991  264.492   59.136  342.969  100.681   24.322   2.7382   27.574   4.1120 -3.252686 4.940300 
1 1 1    2   28    7 f   19.080   3.0149  198.318   45.470  230.178   52.138   97.110   92.927   22.697   2.5871   15.464   5.4466 7.232285 6.029808 
1 1 1    2   28    8 o   84.367   3.2006  3192.38  239.766  3192.38  239.766   0.0000   0.0000   84.367   3.2006  ?   ?       ?      ? 
1 1 1    2   28    9 o   57.698   2.3381  1452.58  109.252  1394.87  129.004  1598.96  205.449   55.854   2.6012   59.542   3.8860 -3.688118 4.676191 
1 1 1    2   28   10 o   53.915   2.3922  1292.27  105.598  1269.97  126.361  1343.91  192.272   53.277   2.6711   54.552   3.9693 -1.275505 4.784389 
1 1 1    2   28   11 o   53.715   2.3002  1228.60  102.498  1119.85  122.308  1485.15  187.856   50.016   2.7540   57.413   3.6849 -7.396969 4.600325 
1 1 1    2   28   12 o   93.628   2.9628  3888.18  231.710  3736.90  280.891  4210.38  409.917   91.123   3.4716   96.133   4.8022 -5.009842 5.925608 
1 1 1    2   28   13 o   46.575   2.1630  909.796   78.836  845.254   90.543  1112.10  160.301   43.491   2.3446   49.659   3.6354 -6.168163 4.325909 
1 1 1    2   28   14 o   47.774   2.2825  1025.57   96.814  1012.19  135.801  1039.39  138.060   47.458   3.2226   48.090   3.2332 -0.6316872 4.564955 
1 1 1    2   28   15 o   60.704   2.4611  1633.69  122.986  1588.85  147.493  1736.01  222.798   59.526   2.7905   61.882   4.0548 -2.356052 4.922197 
1 1 1    2   28   16 o   6.6664   2.8579  -1.4756   30.259  -1.4756   30.259   0.0000   0.0000   6.6664   2.8579  ?   ?       ?      ? 
1 1 1    2   28   17 o   68.400   3.9690  2126.67  241.055  2126.67  241.055   0.0000   0.0000   68.400   3.9690  ?   ?       ?      ? 
1 1 1    2   28   18 o   47.244   2.4015  1006.92   91.687  1004.65  109.084  1012.41  169.230   47.325   2.5959   47.164   4.0410 0.1610069 4.802934 
1 1 1    2   28   19 o   12.943   3.0032   67.649   31.297   66.400   33.797   75.170   82.927   11.919   3.1469   13.967   5.1161 -2.047533 6.006481 
1 1 1    2   28   20 o   16.192   3.0071  126.560   38.777  133.617   43.161   97.018   88.310   17.231   2.8209   15.153   5.3115 2.077962 6.014099 
1 1 1    2   28   21 o   51.715   2.7191  1218.21  123.144  1234.38  190.992  1206.70  161.102   51.894   4.1449   51.535   3.5206 0.3594093 5.438241 
1 1 1    2   28   22 o   39.310   2.9756  714.804  103.075  622.305  146.705  804.981  144.852   36.684   4.5038   41.935   3.8901 -5.251450 5.951258 
1 1 1    2   28   23 o   42.659   2.5399  861.507   85.492  899.115  101.540  769.930  158.449   44.638   2.5618   40.680   4.3866 3.958351 5.079818 
1 1 1    2   28   24 o   24.441   3.0922  306.744   55.779  331.597   65.132  238.372  108.031   27.050   2.7118   21.833   5.5581 5.216665 6.184339 
1 1 1    2   28   25 o   34.621   2.4381  529.564   67.399  503.900   78.762  599.759  130.258   33.349   2.6598   35.894   4.0869 -2.545559 4.876232 
1 1 1    2   28   26 o   10.162   3.6678   41.028   42.395   41.028   42.395   0.0000   0.0000   10.162   3.6678  ?   ?       ?      ? 
1 1 1    2   28   27 o   30.816   2.0050  444.945   50.733  467.674   62.050  399.111   88.115   32.204   2.1700   29.429   3.3721 2.774805 4.009918 
1 1 1    2   29    0 f   41.319   3.5743  779.775  128.880  779.775  128.880   0.0000   0.0000   41.319   3.5743   41.319   3.5743 -0.000000 0.000000 
1 1 1    2   29    1 o   80.725   2.5791  2844.28  177.334  3248.01  304.228  2636.52  218.244   84.803   4.0402   76.646   3.2068 8.157562 5.158154 
1 1 1    2   29    2 o   29.451   1.9611  386.652   51.284   0.0000   0.0000  386.652   51.284  ?   ?    29.451   1.9611      ?      ? 
1 1 1    2   29    3 o   55.133   2.4120  1391.89  105.782  1425.99  125.386  1307.69  197.021   56.484   2.5000   53.781   4.1257 2.702507 4.824030 
1 1 1    2   29    4 o  103.507   3.0567  4650.53  267.563  4232.40  325.629  5519.58  469.451   96.886   3.7851  110.129   4.8007 -13.24326 6.113413 
1 1 1    2   29    5 o   56.003   2.6201  1432.07  128.485  1243.52  189.227  1593.37  175.016   52.454   4.0628   59.553   3.3097 -7.099327 5.240240 
1 1 1    2   29    6 o   58.551   2.4000  1527.17  113.923  1507.12  135.444  1575.63  210.630   58.046   2.6279   59.056   4.0167 -1.010502 4.799975 
1 1 1    2   29    7 o   74.748   2.5257  2431.73  160.200  2248.89  196.157  2797.94  277.606   70.792   3.1206   78.704   3.9724 -7.911278 5.051496 
1 1 1    2   29    8 o   64.878   2.5060  1863.22  133.746  1811.46  160.284  1981.89  242.685   63.584   2.8389   66.172   4.1303 -2.587887 5.011909 
1 1 1    2   29    9 o   37.956   1.9760  642.583   66.598  642.583   66.598   0.0000   0.0000   37.956   1.9760  ?   ?       ?      ? 
1 1 1    2   29   10 o   28.709   2.4212  359.520   49.411  352.054   55.025  390.607  112.284   28.078   2.2070   29.339   4.3101 -1.260553 4.842304 
1 1 1    2   29   11 o   82.762   2.7426  2996.08  190.978  2801.04  232.022  3405.82  336.294   78.917   3.3111   86.607   4.3730 -7.690086 5.485117 
1 1 1    2   29   12 o   18.668   2.8840  210.771   34.612  231.079   37.121   75.622   95.762   22.765   1.8364   14.572   5.4678 8.192988 5.767975 
1 1 1    2   29   13 o   89.304   4.9798  3666.43  394.889   0.0000   0.0000  3666.43  394.889  ?   ?    89.304   4.9798      ?      ? 
1 1 1    2   29   14 o   64.231   3.8966  1873.34  222.235  1873.34  222.235   0.0000   0.0000   64.231   3.8966  ?   ?       ?      ? 
1 1 1    2   29   15 o   70.367   2.9606  2227.67  184.986  2227.67  184.986   0.0000   0.0000   70.367   2.9606  ?   ?       ?      ? 
1 1 1    2   29   16 o   70.001   2.4946  2126.88  144.278  1981.76  172.162  2469.23  264.431   66.367   2.9215   73.634   4.0443 -7.267914 4.989153 
1 1 1    2   29   17 o   54.624   2.4651  1373.25  105.370  1399.09  123.569  1304.39  201.717   55.847   2.4919   53.401   4.2541 2.446262 4.930211 
1 1 1    2   29   18 o   38.131   2.4167  649.373   74.642  636.408   88.577  681.128  138.629   37.633   2.6507   38.628   4.0417 -0.9943810 4.833434 
1 1 1    2   29   19 o   44.877   2.4494  920.244   88.761  928.828  105.896  899.969  162.749   45.444   2.6243   44.311   4.1364 1.133221 4.898708 
1 1 1    2   29   20 o   7.9237   3.3420   3.8265   40.233   3.8265   40.233   0.0000   0.0000   7.9237   3.3420  ?   ?       ?      ? 
1 1 1    2   29   21 o   7.5147   2.0227   16.727   19.478   28.841   25.577   0.0000   30.055   8.3321   2.8620   6.6972   2.8590 1.634850 4.045361 
1 1 1    2   29   22 o   26.458   2.8868  341.165   55.044  352.017   63.353  307.741  111.182   27.902   2.5571   25.014   5.1764 2.888699 5.773513 
1 1 1    2   29   23 o   36.897   3.0347  636.366   99.289  604.052  141.060  668.097  139.781   35.910   4.4238   37.883   4.1555 -1.972229 6.069449 
1 1 1    2   29   24 o   48.828   4.2595  1118.35  184.677  1118.35  184.677   0.0000   0.0000   48.828   4.2595  ?   ?       ?      ? 
1 1 1    2   30    0 o  116.040   4.2540  6158.91  434.227  6080.16  637.244  6227.18  593.289  115.198   6.2723  116.882   5.7483 -0.000000 0.000000 
1 1 1    2   30    1 f   53.283   1.9088  1272.63   90.144  1181.55  127.212  1364.49  127.757   51.350   2.7900   55.215   2.6058 -3.864605 3.817615 
1 1 1    2   30    2 o   71.418   2.0734  2299.36  130.440  1969.24  184.454  2629.59  184.485   66.212   3.1374   76.624   2.7115 -10.41293 4.146743 
1 1 1    2   30    3 o   56.439   2.3616  1443.21  111.722  1401.49  191.266  1464.82  137.645   55.689   3.8680   57.189   2.7106 -1.500393 4.723162 
1 1 1    2   30    4 o   66.034   2.8704  1972.27  167.771  1954.10  227.925  1993.76  247.853   65.750   3.9040   66.318   4.2090 -0.5681000 5.740795 
1 1 1    2   30    5 o   21.395   3.3991  216.148   62.666  212.951   83.778  220.209   94.421   21.252   4.5750   21.538   5.0285 -0.2861309 6.798260 
1 1 1    2   30    6 o   36.425   2.6896  588.176   85.994  481.559  113.908  729.468  131.129   32.636   3.9307   40.214   3.6723 -7.577675 5.379250 
1 1 1    2   30    7 o   9.5692   2.7858   19.538   32.802   27.181   36.391 -13.5878   75.758   8.9863   3.3709   10.152   4.4361 -1.165885 5.571553 
1 1 1    2   30    8 o   41.997   1.9300  779.334   71.406  700.114   94.087  886.947  109.659   39.524   2.6809   44.471   2.7771 -4.946945 3.859986 
1 1 1    2   30    9 o   35.007   2.2509  535.404   58.003  522.818   65.377  581.949  125.721   34.204   2.1526   35.810   3.9539 -1.606003 4.501851 
1 1 1    2   30   10 o   35.328   3.4277  563.727  107.524  563.727  107.524   0.0000   0.0000   35.328   3.4277  ?   ?       ?      ? 
1 1 1    2   30   11 o   31.961   3.3869  461.380   96.118  461.380   96.118   0.0000   0.0000   31.961   3.3869  ?   ?       ?      ? 
1 1 1    2   30   13 o   24.781   1.5498  264.625   33.458  221.317   42.660  333.839   53.931   22.246   2.1597   27.316   2.2235 -5.070091 3.099695 
1 1 1    2   30   14 o   12.309   3.1232   59.754   37.782   63.292   42.104   45.128   85.604   11.811   3.6477   12.807   5.0706 -0.9968786 6.246321 
1 1 1    2   30   15 o   12.479   2.0011   74.764   21.839   87.522   28.020   55.023   34.856   13.980   2.2572   10.978   3.3048 3.002307 4.002122 
1 1 1    2   30   16 o   47.653   2.3005  963.119   90.786  861.696  107.926  1208.56  167.891   43.753   2.7780   51.554   3.6676 -7.801239 4.600946 
1 1 1    2   30   17 o   33.730   2.2958  533.041   65.876  440.090  103.597  596.140   85.355   31.062   3.7561   36.398   2.6410 -5.336124 4.591632 
1 1 1    2   30   18 o   57.182   2.5322  1490.29  118.681  1489.60  142.846  1491.82  213.253   57.453   2.8001   56.912   4.2199 0.5403633 5.064402 
1 1 1    2   30   19 o   16.094   1.9245  118.993   26.543  119.692   35.033  118.050   40.669   16.302   2.4202   15.886   2.9929 0.4154844 3.849021 
1 1 1    2   30   20 o   25.880   2.6898  296.035   55.673  279.463   65.044  341.439  107.663   24.786   2.9554   26.974   4.4950 -2.188473 5.379554 
1 1 1    2   30   21 o   40.723   2.0352  751.064   72.825  737.675   95.945  769.263  111.855   40.359   2.6773   41.088   3.0659 -0.7293358 4.070329 
1 1 1    2   30   22 f   13.215   3.7880   83.078   46.743   83.078   46.743   0.0000   0.0000   13.215   3.7880  ?   ?       ?      ? 
1 1 1    2   30   23 o   21.138   3.8492  213.201   69.587  213.201   69.587   0.0000   0.0000   21.138   3.8492  ?   ?       ?      ? 
1 1 1    2   30   24 o   11.381   4.2150   50.217   56.542   50.217   56.542   0.0000   0.0000   11.381   4.2150  ?   ?       ?      ? 
1 1 1    2   31    0 o   78.244   3.1648  2781.38  218.083  2731.80  301.892  2835.49  315.381   77.532   4.4180   78.956   4.5326 -0.000000 0.000000 
1 1 1    2   31    1 o   72.669   2.1375  2388.61  136.682  2022.25  193.110  2756.40  193.487   66.981   3.2469   78.356   2.7809 -11.37581 4.275048 
1 1 1    2   31    2 o   29.839   2.0337  406.108   52.436  298.083   73.738  516.616   74.580   25.717   3.2292   33.961   2.4732 -8.244143 4.067459 
1 1 1    2   31    3 o   28.121   1.5436  353.854   38.488  376.184   54.478  331.602   54.382   29.014   2.1146   27.228   2.2493 1.785124 3.087218 
1 1 1    2   31    4 o   75.719   2.1649  2581.25  145.502  2494.85  205.365  2668.33  206.179   74.431   3.1073   77.007   3.0153 -2.576057 4.329840 
1 1 1    2   31    5 f   53.372   2.5042  1318.78  108.200  1366.92  130.267  1211.68  194.301   55.195   2.6579   51.549   4.2449 3.646313 5.008382 
1 1 1    2   31    6 o   46.329   2.0025  948.545   81.414  866.339  105.777  1068.02  127.520   43.930   2.7117   48.727   2.9473 -4.797432 4.004974 
1 1 1    2   31    7 o   17.536   5.3244  143.942   90.191   0.0000   0.0000  143.942   90.191  ?   ?    17.536   5.3244      ?      ? 
1 1 1    2   31    8 o   37.817   4.0912  651.224  137.381   0.0000   0.0000  651.224  137.381  ?   ?    37.817   4.0912      ?      ? 
1 1 1    2   31   10 o   65.372   2.9044  1923.52  168.590  1923.52  168.590   0.0000   0.0000   65.372   2.9044  ?   ?       ?      ? 
1 1 1    2   31   11 o   30.494   4.2741  425.497  115.729  425.497  115.729   0.0000   0.0000   30.494   4.2741  ?   ?       ?      ? 
1 1 1    2   31   12 o   34.200   1.9174  522.596   58.042  474.387   78.776  579.846   85.846   32.482   2.7313   35.918   2.6917 -3.435944 3.834714 
1 1 1    2   31   13 o   22.298   2.7221  191.328   47.477  149.855   54.261  326.767   98.056   17.874   3.5440   26.721   4.1327 -8.846771 5.444222 
1 1 1    2   31   14 o   61.988   2.3656  1640.68  119.042  1505.13  139.727  1999.53  227.348   57.814   2.7218   66.163   3.8698 -8.348640 4.731181 
1 1 1    2   31   15 f   56.003   2.5314  1432.33  115.438  1438.27  138.399  1418.74  209.267   56.482   2.7595   55.523   4.2446 0.9589882 5.062808 
1 1 1    2   31   16 o   62.409   2.6882  1825.26  136.202  1889.80  164.430  1684.16  243.113   64.638   2.8649   60.181   4.5495 4.457188 5.376414 
1 1 1    2   31   17 o   11.066   2.7980   51.950   28.334   58.658   30.078  -0.8930   84.419   11.168   2.9784   10.964   4.7375 0.2041616 5.595966 
1 1 1    2   31   18 o   20.245   3.1827  222.567   51.984  255.893   60.730  131.213  100.549   23.731   2.8820   16.758   5.6755 6.973150 6.365346 
1 1 1    2   31   19 o   32.472   2.5676  479.106   67.092  470.204   79.355  501.420  125.634   32.193   2.7760   32.750   4.3202 -0.5569077 5.135206 
1 1 1    2   31   20 f   56.784   3.8459  1497.38  193.912  1497.38  193.912   0.0000   0.0000   56.784   3.8459  ?   ?       ?      ? 
1 1 1    2   31   21 o   12.722   4.2445   73.152   56.231   73.152   56.231   0.0000   0.0000   12.722   4.2445  ?   ?       ?      ? 
1 1 1    2   31   22 o   20.169   4.0472  196.407   69.963  196.407   69.963   0.0000   0.0000   20.169   4.0472  ?   ?       ?      ? 
1 1 1    2   32    0 o   4.4699   3.2163 -56.8860   5.5824 -56.4738   5.6047 -108.5061   62.719   4.4699   3.2163   4.4699   3.2163 -0.000000 0.000000 
1 1 1    2   32    1 f   33.654   2.3425  518.457   66.032  490.508  112.336  533.212   81.622   32.849   3.8513   34.459   2.6676 -1.609505 4.684916 
1 1 1    2   32    2 o   26.223   2.0604  309.540   47.958  298.853   67.661  320.331   67.986   25.763   2.9577   26.684   2.8694 -0.9206581 4.120865 
1 1 1    2   32    3 o   27.571   2.6156  384.981   42.482  301.459  106.299  400.856   46.344   25.168   4.9329   29.974   1.7413 -4.805473 5.231197 
1 1 1    2   32    4 f   21.311   2.9340  211.666   50.633  209.786   90.185  212.532   61.186   20.922   4.9346   21.699   3.1756 -0.7770557 5.868065 
1 1 1    2   32    5 o   65.517   2.6434  1995.12  141.839  1827.72  249.202  2075.34  172.508   63.127   4.4458   67.907   2.8609 -4.779926 5.286782 
1 1 1    2   32    6 o   42.368   2.2035  803.201   80.431  782.646  101.516  837.863  131.826   41.723   2.7401   43.013   3.4516 -1.289585 4.407018 
1 1 1    2   32    7 o   60.850   2.7541  1665.05  148.806  1665.05  148.806   0.0000   0.0000   60.850   2.7541  ?   ?       ?      ? 
1 1 1    2   32    8 o   31.942   2.7768  454.600   77.816  396.438  101.047  539.360  121.983   29.503   3.8571   34.381   3.9957 -4.878044 5.553646 
1 1 1    2   32    9 o   42.470   2.3082  796.411   75.396  777.015   86.659  856.821  152.938   41.627   2.3445   43.312   3.9767 -1.685097 4.616329 
1 1 1    2   32   10 f   62.691   3.0384  1809.52  168.791  1901.54  235.947  1713.06  241.566   64.410   4.1255   60.972   4.4619 3.437572 6.076892 
1 1 1    2   32   11 o   39.753   4.0461  724.260  142.821  724.260  142.821   0.0000   0.0000   39.753   4.0461  ?   ?       ?      ? 
1 1 1    2   32   12 f   12.655   4.9610   48.509   81.198   48.509   81.198   0.0000   0.0000   12.655   4.9610  ?   ?       ?      ? 
1 1 1    2   32   13 o   18.675   3.7499  168.239   66.493  123.242   93.137  215.014   94.959   16.373   5.4626   20.976   5.1388 -4.603331 7.499827 
1 1 1    2   32   14 o   55.685   2.5179  1441.22  110.285  1464.71  129.737  1380.02  209.396   56.947   2.5657   54.424   4.3331 2.522709 5.035714 
1 1 1    2   32   15 o   30.629   2.6786  436.898   65.753  442.015   78.187  424.537  121.523   31.204   2.8219   30.055   4.5536 1.148939 5.357103 
1 1 1    2   32   16 o   21.444   2.2173  207.187   41.911  245.440   63.001  176.819   56.134   23.212   3.0566   19.676   3.2130 3.536484 4.434660 
1 1 1    2   32   17 o   32.553   2.6463  494.777   69.082  501.543   82.228  478.545  127.365   33.227   2.7871   31.880   4.4994 1.347067 5.292648 
1 1 1    2   32   18 o   74.283   4.4189  2598.65  291.465  2598.65  291.465   0.0000   0.0000   74.283   4.4189  ?   ?       ?      ? 
1 1 1    2   32   19 o   46.008   3.6984  981.002  151.088  981.002  151.088   0.0000   0.0000   46.008   3.6984  ?   ?       ?      ? 
1 1 1    2   32   20 o   35.146   3.6106  572.618  112.679  572.618  112.679   0.0000   0.0000   35.146   3.6106  ?   ?       ?      ? 
1 1 1    2   33    0 o   17.263   6.3424  181.024   89.868   0.0000   0.0000  181.024   89.868   17.263   6.3424   17.263   6.3424 -0.000000 0.000000 
1 1 1    2   33    1 o   36.249   2.8546  601.438   91.791  568.795  129.316  634.586  130.314   35.231   4.1337   37.267   3.9381 -2.035465 5.709277 
1 1 1    2   33    2 o   17.767   2.8308  155.127   33.348  129.309   86.284  159.661   36.158   16.652   5.2348   18.881   2.1567 -2.228268 5.661682 
1 1 1    2   33    3 f   67.520   2.5018  2062.72  143.413  2038.99  178.070  2106.52  241.937   67.198   2.9843   67.842   4.0162 -0.6439362 5.003622 
1 1 1    2   33    4 o   13.195   2.7364   72.755   27.422   69.394   29.908   90.484   68.695   12.171   2.8223   14.220   4.6889 -2.049135 5.472784 
1 1 1    2   33    5 o   60.648   2.5483  1699.84  127.980  1601.05  222.064  1748.97  156.604   59.020   4.2374   62.276   2.8320 -3.256092 5.096641 
1 1 1    2   33    6 o   17.821   2.7039  150.425   41.523  161.489   58.826  139.438   58.619   18.510   3.7083   17.132   3.9361 1.378555 5.407819 
1 1 1    2   33    7 o   12.739   2.1975   91.413   23.697   23.982   52.511  108.657   26.555   9.8938   3.9540   15.585   1.9189 -5.690961 4.395014 
1 1 1    2   33    8 o   8.9190   2.0522   37.669   15.597  -5.2014   48.660   42.578   16.466   8.2628   3.5835   9.5753   2.0011 -1.312486 4.104384 
1 1 1    2   33    9 o   9.2778   4.2063 -37.2644   74.863   0.0000   0.0000 -37.2644   74.863  ?   ?    9.2778   4.2063      ?      ? 
1 1 1    2   33   10 o   36.622   2.5346  609.732   76.218  600.525   91.566  630.503  137.529   36.399   2.8331   36.845   4.2037 -0.4461861 5.069251 
1 1 1    2   33   11 o   18.806   3.6722  170.558   62.839  147.569   82.198  202.888   97.478   17.393   5.0343   20.219   5.3475 -2.825987 7.344343 
1 1 1    2   33   12 o   9.1489   3.4983   27.434   39.645   27.434   39.645   0.0000   0.0000   9.1489   3.4983  ?   ?       ?      ? 
1 1 1    2   33   13 o   44.034   2.4395  862.820   88.020  822.124  104.797  960.288  162.183   42.576   2.7720   45.492   4.0150 -2.915745 4.878955 
1 1 1    2   33   14 o   26.744   2.9266  334.619   61.263  329.820   72.713  346.358  113.732   26.885   3.0459   26.603   4.9982 0.2822132 5.853213 
1 1 1    2   33   15 o   37.548   4.2994  662.026  143.345   0.0000   0.0000  662.026  143.345  ?   ?    37.548   4.2994      ?      ? 
1 1 1    2   34    0 o   7.4673   3.4395   36.519   25.048   36.519   25.048   0.0000   0.0000   7.4673   3.4395   7.4673   3.4395 -0.000000 0.000000 
1 1 1    2   34    1 f   25.857   2.3973  285.061   49.959  356.021   96.997  259.439   58.284   27.771   3.9336   23.943   2.7415 3.827343 4.794673 
1 1 1    2   34    2 o   29.614   2.0553  398.914   53.905  373.146   77.122  423.526   75.373   28.649   3.0317   30.580   2.7758 -1.930807 4.110532 
1 1 1    2   34    3 o   28.584   2.3956  347.108   50.764  326.889   57.005  424.578  111.582   26.931   2.3838   30.236   4.1560 -3.304972 4.791129 
1 1 1    2   34    4 o   35.272   1.9719  564.511   61.359  484.460   85.494  649.550   88.116   32.648   2.9491   37.897   2.6186 -5.248753 3.943897 
1 1 1    2   34    5 o   22.428   3.1541  239.730   55.626  239.710   65.571  239.781  105.063   22.906   3.2238   21.950   5.4223 0.9562397 6.308249 
1 1 1    2   34    6 o   45.176   2.4176  951.848   79.922  965.099   90.828  906.395  168.222   46.306   2.2090   44.047   4.3012 2.258972 4.835257 
1 1 1    2   34    7 o   27.736   1.5968  346.286   39.319  354.181   56.255  338.745   54.978   28.045   2.2591   27.427   2.2575 0.6176758 3.193691 
1 1 1    2   34    8 o   35.031   2.3067  555.194   60.640  571.797  125.885  550.177   69.197   35.100   4.0391   34.962   2.2290 0.1382370 4.613315 
1 1 1    2   34    9 o   18.238   2.5931  126.518   31.701  209.099   81.783  111.915   34.390   20.735   4.5656   15.742   2.4602 4.992281 5.186265 
1 1 1    2   34   10 o   42.651   1.8430  824.487   68.799  821.589  106.490  826.564   90.135   42.514   2.8210   42.788   2.3724 -0.2747574 3.685922 
1 1 1    2   34   11 o   14.371   3.1218  104.160   48.279  143.107   57.110   6.6176   90.380   17.253   3.8279   11.488   4.9324 5.765045 6.243563 
1 1 1    2   34   12 o   16.415   3.6635  130.854   59.609  140.995   77.583  116.239   93.131   16.963   4.8854   15.866   5.4606 1.096782 7.326995 
1 1 1    2   34   13 o   13.176   4.7527   72.908   71.169   72.908   71.169   0.0000   0.0000   13.176   4.7527  ?   ?       ?      ? 
1 1 1    2   34   14 o   18.004   4.8806  160.691   79.980  160.691   79.980   0.0000   0.0000   18.004   4.8806  ?   ?       ?      ? 
1 1 1    2   35    0 o   24.024   3.8710  304.936   71.338  334.488   97.522  270.922  104.625   25.941   4.6885   22.107   6.1608 -0.000000 0.000000 
1 1 1    2   35    1 o   25.103   1.9193  281.127   40.938  269.854   50.546  302.621   69.793   24.456   2.3277   25.750   3.0524 -1.294447 3.838655 
1 1 1    2   35    2 o   29.515   1.9913  394.918   52.059  380.799   70.733  411.607   76.899   28.957   2.7510   30.073   2.8798 -1.116304 3.982562 
1 1 1    2   35    3 o   13.222   3.2619   75.762   45.214   72.889   79.637   77.129   54.925   13.498   5.0017   12.947   4.1884 0.5514374 6.523767 
1 1 1    2   35    4 o   14.629   2.7261  105.408   25.195   75.019   83.133  108.481   26.439   13.715   5.1047   15.543   1.9156 -1.828478 5.452286 
1 1 1    2   35    5 o   22.231   1.4468  223.661   27.834  215.908   44.230  228.745   35.814   21.876   2.2770   22.587   1.7857 -0.7102108 2.893688 
1 1 1    2   35    6 o   25.912   1.9090  303.406   41.719  309.512   71.364  300.236   51.420   26.020   3.0888   25.803   2.2442 0.2167377 3.817992 
1 1 1    2   35    7 o   42.227   2.3991  833.182   78.734  791.060  151.840  848.673   92.080   41.117   4.1589   43.336   2.3929 -2.219070 4.798192 
1 1 1    2   35    8 o   24.171   3.1868  319.375   49.482  341.218   54.706  221.104  116.034   27.505   2.2399   20.836   5.9670 6.669043 6.373537 
1 1 1    2   35    9 o   35.240   2.6096  570.451   75.304  561.817   90.323  590.135  136.372   35.094   2.8985   35.385   4.3403 -0.2910042 5.219138 
1 1 1    2   35   10 o   52.435   2.9728  1294.01  138.149  1308.75  190.405  1277.62  200.748   52.852   4.0573   52.019   4.3462 0.8329773 5.945622 
1 1 1    2   36    0 o   7.6873   3.3088  -9.6265   50.460   69.966   69.101 -100.5620   73.860   10.201   5.4978   5.1736   3.6835 -0.000000 0.000000 
1 1 1    2   36    1 o   4.5963   1.5158 -19.7007   15.137 -23.7398   22.740 -16.4874   20.283   4.6177   2.1705   4.5749   2.1164 0.4276657E-01 3.031515 
1 1 1    2   36    2 o   28.886   1.6372  377.376   41.963  369.044   60.024  385.342   58.687   28.562   2.3667   29.209   2.2627 -0.6471939 3.274346 
1 1 1    2   36    3 o   26.222   1.9974  328.015   42.600  273.760   73.568  355.383   52.251   24.359   3.4013   28.084   2.0953 -3.725353 3.994893 
1 1 1    3    0    1 o  192.361   4.9687 16340.58  801.527 15980.53  981.801 17060.10  1387.90  189.362   5.8517  195.359   8.0318 -0.000000 0.000000 
1 1 1    3    0    2 o  184.403   7.9363 15205.10  1294.01 15205.10  1294.01   0.0000   0.0000  184.403   7.9363  184.403   7.9363 -0.000000 0.000000 
1 1 1    3    0    3 o   37.356   2.6009  628.610   85.309   0.0000   0.0000  628.610   85.309   37.356   2.6009   37.356   2.6009 -0.000000 0.000000 
1 1 1    3    0    4 o  377.923   11.319 64371.75  3769.25 70453.86  5331.15 58292.52  5329.88  396.142   15.207  359.705   16.770 -0.000000 0.000000 
1 1 1    3    0    5 o  378.966   11.391 64751.34  3805.25 59081.04  5381.99 70419.29  5380.88  362.026   16.825  395.906   15.359 -0.000000 0.000000 
1 1 1    3    0    6 o  141.574   6.2599  8962.12  783.420  8962.12  783.420   0.0000   0.0000  141.574   6.2599  141.574   6.2599 -0.000000 0.000000 
1 1 1    3    0    7 f  370.391   15.673 61806.58  5133.52 61806.58  5133.52   0.0000   0.0000  370.391   15.673  370.391   15.673 -0.000000 0.000000 
1 1 1    3    0    8 o   36.202   1.6659  566.964   51.845  487.516   65.435  700.950   84.976   32.901   2.2645   39.503   2.4440 -0.000000 0.000000 
1 1 1    3    0    9 o   54.331   2.3084  1317.99  110.906  1317.99  110.906   0.0000   0.0000   54.331   2.3084   54.331   2.3084 -0.000000 0.000000 
1 1 1    3    0   10 o  485.903   14.556 107035.70  6253.99 108690.50  8847.30 105383.00  8841.66  489.754   20.425  482.053   20.744 -0.000000 0.000000 
1 1 1    3    0   11 o  330.092   9.8333 48946.68  2864.62 52494.05  4054.29 45410.16  4048.09  342.239   13.388  317.945   14.406 -0.000000 0.000000 
1 1 1    3    0   12 o  313.357   9.4956 44027.71  2629.79 42758.36  3733.47 45277.67  3704.86  308.793   13.677  317.921   13.175 -0.000000 0.000000 
1 1 1    3    0   13 o  163.835   4.7984 12168.93  646.472 11493.98  1130.51 12496.88  788.032  160.198   7.9929  167.471   5.3114 -0.000000 0.000000 
1 1 1    3    0   14 o  323.261   8.4216 46377.37  2279.26 47778.07  3946.19 45676.15  2792.09  326.552   13.664  319.969   9.8485 -0.000000 0.000000 
1 1 1    3    0   15 o  518.334   13.764 122119.80  5915.23 117511.10 10243.90 124425.30  7245.21  509.592   22.742  527.076   15.511 -0.000000 0.000000 
1 1 1    3    0   16 o   80.895   4.3147  2931.60  307.910   0.0000   0.0000  2931.60  307.910   80.895   4.3147   80.895   4.3147 -0.000000 0.000000 
1 1 1    3    0   17 o   19.101   1.4854  169.399   24.023  146.021   34.549  191.280   33.425   17.699   2.3068   20.503   1.8718 -0.000000 0.000000 
1 1 1    3    0   18 o  103.080   2.4390  4751.40  221.557  4219.19  313.558  5282.06  313.102   97.254   3.6426  108.906   3.2443 -0.000000 0.000000 
1 1 1    3    0   19 o   54.639   1.7356  1333.98   83.790  1373.56  118.693  1294.66  118.303   55.456   2.4209   53.821   2.4876 -0.000000 0.000000 
1 1 1    3    0   20 o  350.778   10.463 55112.72  3252.21 55112.72  3252.21   0.0000   0.0000  350.778   10.463  350.778   10.463 -0.000000 0.000000 
1 1 1    3    0   21 o   58.964   2.4771  1552.37  129.170  1552.37  129.170   0.0000   0.0000   58.964   2.4771   58.964   2.4771 -0.000000 0.000000 
1 1 1    3    0   22 o  369.453   9.5655 61248.68  2959.88 60257.35  3628.24 63221.07  5117.82  366.069   11.186  372.837   15.520 -0.000000 0.000000 
1 1 1    3    0   23 o   11.158   2.0937   72.096   18.836   38.812   27.827  100.242   25.590   7.7261   3.6214   14.589   2.1022 -0.000000 0.000000 
1 1 1    3    0   24 o  158.124   3.4809 11159.07  487.623 11321.77  689.457 10996.23  689.750  159.287   4.8850  156.961   4.9602 -0.000000 0.000000 
1 1 1    3    0   25 o   89.012   2.6534  3519.96  198.137  3610.40  340.556  3473.68  243.613   89.782   4.2942   88.242   3.1179 -0.000000 0.000000 
1 1 1    3    0   26 o   56.159   2.0094  1370.31   95.710  1560.56  163.542  1271.21  118.035   59.005   3.1418   53.314   2.5059 -0.000000 0.000000 
1 1 1    3    0   27 o   12.943   2.1076   88.458   20.685   64.179   29.965  110.559   28.589   10.580   3.5674   15.305   2.2452 -0.000000 0.000000 
1 1 1    3    0   28 o  106.394   2.5290  5052.21  238.276  4986.33  337.900  5117.38  336.055  105.696   3.6099  107.091   3.5428 -0.000000 0.000000 
1 1 1    3    0   29 o  117.275   3.3809  6057.41  330.340  6465.91  581.419  5862.69  401.426  119.997   5.4828  114.554   3.9572 -0.000000 0.000000 
1 1 1    3    0   30 o   42.837   2.0861  814.827   71.317  858.990  133.221  797.087   84.435   43.509   3.5004   42.164   2.2703 -0.000000 0.000000 
1 1 1    3    0   31 o   67.819   1.9365  2055.48  116.163  2086.72  166.156  2025.62  162.465   68.323   2.7489   67.314   2.7283 -0.000000 0.000000 
1 1 1    3    0   32 o   13.149   5.2189  106.604   58.782  106.604   58.782   0.0000   0.0000   13.149   5.2189   13.149   5.2189 -0.000000 0.000000 
1 1 1    3    0   33 o   69.040   2.3591  2100.63  136.285  2019.59  166.404  2265.74  237.515   67.160   2.8015   70.920   3.7965 -0.000000 0.000000 
1 1 1    3    0   34 o  102.833   3.0168  4769.72  260.788  4793.60  322.927  4724.93  442.192  103.427   3.5256  102.240   4.8965 -0.000000 0.000000 
1 1 1    3    0   35 o   49.636   2.0367  1117.99   85.339  1140.02  107.164  1079.80  141.090   50.423   2.4060   48.848   3.2870 -0.000000 0.000000 
1 1 1    3    0   36 o   5.1008   3.0364   12.455   24.116   12.455   24.116   0.0000   0.0000   5.1008   3.0364   5.1008   3.0364 -0.000000 0.000000 
1 1 1    3    0   37 o   63.855   2.2138  1804.70  119.106  1939.14  204.278  1735.45  146.605   65.516   3.5350   62.194   2.6658 -0.000000 0.000000 
1 1 1    3    0   38 o   53.232   2.0825  1273.89   92.881  1290.78  158.353  1265.03  114.679   53.374   3.3721   53.090   2.4445 -0.000000 0.000000 
1 1 1    3    0   39 o   6.5414   2.1889   26.431   17.196   4.0993   26.534   42.601   22.579   4.7083   2.9741   8.3745   3.2124 -0.000000 0.000000 
1 1 1    3    0   40 o   69.658   2.4893  2242.71  144.715  2349.71  180.564  2050.53  241.979   72.293   2.8226   67.024   4.1011 -0.000000 0.000000 
1 1 1    3    0   41 o   13.840   2.9264  103.016   31.388   80.749   40.492  136.537   49.681   11.569   4.2597   16.111   4.0137 -0.000000 0.000000 
1 1 1    3    0   42 o   63.397   2.7993  1824.54  154.927  2163.14  233.185  1556.95  207.294   68.713   3.8495   58.081   4.0652 -0.000000 0.000000 
1 1 1    3    0   43 o   12.264   5.8374  102.931   72.589  102.931   72.589   0.0000   0.0000   12.264   5.8374   12.264   5.8374 -0.000000 0.000000 
1 1 1    3    1    0 o  169.499   5.1917 12848.53  777.731 13263.21  1100.35 12434.57  1099.40  172.267   7.2224  166.731   7.4600 -0.000000 0.000000 
1 1 1    3    1    1 o   63.500   1.6540  1791.14   93.212  1859.37  132.041  1723.36  131.603   64.706   2.2982   62.294   2.3792 2.412052 3.307908 
1 1 1    3    1    2 o  138.889   2.7985  8634.29  336.821  8271.02  532.469  8876.62  434.883  136.423   4.3956  141.355   3.4648 -4.932617 5.596993 
1 1 1    3    1    3 o  132.783   2.9063  7834.81  342.658  7853.88  484.907  7815.79  484.276  132.944   4.1078  132.621   4.1124 0.3229218 5.812530 
1 1 1    3    1    4 o  119.798   3.3142  6456.62  330.839  6608.74  405.900  6155.52  571.050  121.954   3.7483  117.642   5.4667 4.312653 6.628359 
1 1 1    3    1    5 o  411.243   12.343 76736.80  4488.36 84672.64  6347.98 68803.38  6347.01  432.971   16.512  389.514   18.351 43.45718 24.68597 
1 1 1    3    1    6 o  407.133   17.204 75054.91  6219.44   0.0000   0.0000 75054.91  6219.44  ?   ?   407.133   17.204      ?      ? 
1 1 1    3    1    7 o  472.246   20.177 102198.40  8460.82 102198.40  8460.82   0.0000   0.0000  472.246   20.177  ?   ?       ?      ? 
1 1 1    3    1    8 o  125.320   2.5575  7046.26  278.113  6668.20  436.426  7304.77  360.878  122.442   4.0142  128.197   3.1703 -5.755211 5.115098 
1 1 1    3    1    9 o  237.867   4.1632 25209.66  879.324 25149.17  1243.59 25270.14  1243.51  237.581   5.8950  238.154   5.8804 -0.5728302 8.326447 
1 1 1    3    1   10 o  166.162   4.0946 12146.16  528.701 11997.93  612.071 12581.79  1049.32  164.285   4.1959  168.039   7.0325 -3.754822 8.189100 
1 1 1    3    1   11 o  274.783   6.6002 33227.43  1406.24 34609.60  2803.09 32762.57  1625.61  278.246   11.345  271.320   6.7476 6.925446 13.20037 
1 1 1    3    1   12 o  406.763   10.002 72725.16  3432.55 78538.11  5952.03 69828.46  4201.64  418.202   16.029  395.325   11.970 22.87720 20.00463 
1 1 1    3    1   13 o   30.548   1.3376  441.540   33.931  527.770   43.975  314.662   53.342   34.477   1.4365   26.619   2.2568 7.857313 2.675148 
1 1 1    3    1   14 f  344.937   5.5307 53003.46  1675.87 52679.75  2560.11 53246.19  2216.86  343.948   8.3826  345.927   7.2172 -1.978210 11.06149 
1 1 1    3    1   15 o  268.900   4.6672 32183.67  1114.04 31347.83  1578.25 33013.70  1572.74  265.410   6.6969  272.389   6.5025 -6.979095 9.334427 
1 1 1    3    1   16 o  262.574   6.2117 30758.40  1155.74 30769.08  1291.54 30715.45  2589.24  263.031   5.5299  262.117   11.125 0.9140625 12.42340 
1 1 1    3    1   17 o  224.578   3.8549 22434.89  768.543 21927.23  1088.31 22939.90  1085.46  222.038   5.5200  227.118   5.3824 -5.079285 7.709807 
1 1 1    3    1   18 o  324.451   4.8295 46922.16  1391.19 46146.16  1968.40 47696.66  1966.47  321.759   6.8896  327.142   6.7697 -5.383148 9.658960 
1 1 1    3    1   19 o  237.142   4.3735 25232.13  865.635 25576.97  1061.00 24545.63  1497.01  239.734   4.9843  234.550   7.1880 5.184357 8.746984 
1 1 1    3    1   20 o  139.148   2.6666  8591.48  311.586  8552.82  382.413  8667.83  537.443  138.720   3.1046  139.577   4.3365 -0.8568115 5.333251 
1 1 1    3    1   21 f   41.155   1.1610  741.987   41.858  812.930   65.864  693.920   54.214   42.782   1.7338   39.528   1.5446 3.253696 2.322073 
1 1 1    3    1   22 o   94.825   1.9908  3982.85  157.734  4039.37  275.152  3955.18  192.506   95.304   3.2515   94.345   2.2979 0.9583054 3.981515 
1 1 1    3    1   23 o  148.943   2.5393  9882.79  332.239  9794.94  507.176  9948.82  439.724  148.337   3.8506  149.549   3.3114 -1.212082 5.078597 
1 1 1    3    1   24 o  149.272   2.5202  9887.72  330.946 10123.69  506.151  9711.50  437.398  150.800   3.7800  147.743   3.3341 3.057434 5.040336 
1 1 1    3    1   25 o  284.441   4.5769 36147.82  1145.46 37000.33  1750.27 35509.15  1514.94  287.205   6.8632  281.677   6.0570 5.528168 9.153749 
1 1 1    3    1   26 o  258.176   4.1594 29827.77  944.006 29816.96  1250.05 29842.11  1440.08  258.266   5.4510  258.086   6.2840 0.1805115 8.318773 
1 1 1    3    1   27 o   63.510   1.4651  1791.89   82.586  1813.93  118.814  1771.28  114.875   63.887   2.0944   63.133   2.0492 0.7540779 2.930154 
1 1 1    3    1   28 o   98.677   1.8420  4330.64  159.452  4335.73  245.315  4326.91  209.821   98.712   2.7988   98.641   2.3956 0.7117462E-01 3.683996 
1 1 1    3    1   29 f   56.574   1.3150  1419.93   65.175  1439.58  101.067  1405.95   85.275   56.903   2.0003   56.245   1.7075 0.6579132 2.629923 
1 1 1    3    1   30 o   45.878   1.2590  937.191   50.752  945.195   67.253  926.603   77.351   46.111   1.6426   45.646   1.9085 0.4658585 2.517973 
1 1 1    3    1   31 o  131.235   2.3058  7697.19  265.762  7738.16  351.445  7642.47  406.149  131.700   3.0053  130.770   3.4978 0.9293213 4.611524 
1 1 1    3    1   32 o  123.580   2.6233  6837.65  281.187  6805.21  360.626  6887.95  449.087  123.333   3.2930  123.827   4.0844 -0.4933624 5.246561 
1 1 1    3    1   33 o   80.146   2.1668  2879.62  153.933  2745.18  220.617  3007.17  214.886   78.297   3.1733   81.995   2.9514 -3.698357 4.333684 
1 1 1    3    1   34 o   24.658   1.2447  270.948   27.185  267.732   39.741  273.777   37.269   24.518   1.8255   24.799   1.6925 -0.2807102 2.489348 
1 1 1    3    1   35 o   35.067   1.0787  547.378   33.579  533.360   47.423  561.474   47.554   34.615   1.5429   35.518   1.5078 -0.9026756 2.157327 
1 1 1    3    1   36 o   10.410   2.0736   50.482   19.644   44.225   32.777   53.989   24.539   10.049   3.2340   10.771   2.5962 -0.7220144 4.147128 
1 1 1    3    1   37 o   46.714   1.4923  971.454   61.306  1000.43   94.008  950.012   80.868   47.299   2.2384   46.128   1.9744 1.170490 2.984676 
1 1 1    3    1   38 o   51.207   1.2909  1171.06   58.312  1178.12   78.251  1162.24   87.443   51.396   1.7147   51.018   1.9303 0.3784218 2.581863 
1 1 1    3    1   39 o   46.443   1.2747  962.202   52.086  957.259   69.070  968.718   79.308   46.321   1.6793   46.564   1.9182 -0.2420540 2.549378 
1 1 1    3    1   40 o   28.275   1.2368  357.346   30.628  358.163   40.170  356.213   47.337   28.329   1.5969   28.222   1.8890 0.1066341 2.473550 
1 1 1    3    1   41 o   14.773   2.0080  100.298   24.762  110.624   40.519   94.143   31.283   15.324   3.0846   14.222   2.5718 1.101432 4.016088 
1 1 1    3    1   42 o   37.921   1.7428  649.936   58.646  682.661   84.082  618.934   81.840   38.857   2.4369   36.984   2.4921 1.873356 3.485566 
1 1 1    3    1   43 f   43.530   1.5911  857.749   59.905  865.524   76.740  845.621   95.846   43.868   1.9701   43.192   2.4991 0.6763229 3.182288 
1 1 1    3    2    0 o  162.080   5.0090 11764.50  715.608 12804.96  1013.71 10730.92  1010.34  169.326   6.7668  154.835   7.3871 -0.000000 0.000000 
1 1 1    3    2    1 o   62.312   1.6783  1724.42   92.843  1682.22  131.040  1766.96  131.562   61.546   2.3978   63.077   2.3489 -1.531414 3.356654 
1 1 1    3    2    2 f  430.589   10.224 77077.52  3754.74 108379.40  6500.25 61403.77  4599.72  491.199   14.903  369.980   14.001 121.2190 20.44873 
1 1 1    3    2    3 o  311.413   12.294 43434.77  3399.58   0.0000   0.0000 43434.77  3399.58  ?   ?   311.413   12.294      ?      ? 
1 1 1    3    2    4 o  140.751   2.8330  8869.79  345.559  9121.61  446.240  8492.59  546.147  143.281   3.5075  138.220   4.4499 5.061050 5.666043 
1 1 1    3    2    5 o  218.275   9.3152 21271.40  1805.42 21271.40  1805.42   0.0000   0.0000  218.275   9.3152  ?   ?       ?      ? 
1 1 1    3    2    6 f  201.984   6.0294 18233.04  1078.03 19982.68  1530.78 16511.51  1518.44  211.657   8.1451  192.311   8.8922 19.34576 12.05873 
1 1 1    3    2    7 o  200.869   5.0540 18419.93  770.492 17164.44  1541.34 18838.16  889.619  195.961   8.8582  205.777   4.8688 -9.816422 10.10804 
1 1 1    3    2    8 o  128.983   2.8549  7400.04  326.884  7172.91  459.853  7632.04  464.753  126.980   4.0785  130.986   3.9959 -4.006119 5.709719 
1 1 1    3    2    9 o  289.042   6.0832 37352.00  1561.10 36807.09  2211.09 37893.60  2204.39  286.922   8.6788  291.161   8.5265 -4.239471 12.16641 
1 1 1    3    2   10 o  263.376   6.5300 31410.28  1314.18 30118.30  2621.88 31843.78  1518.73  259.311   11.387  267.441   6.3954 -8.130096 13.05999 
1 1 1    3    2   11 o  181.595   4.4155 14515.99  621.631 14985.38  1237.26 14357.49  718.963  183.452   7.5955  179.738   4.5049 3.714813 8.830903 
1 1 1    3    2   12 f  130.920   2.6537  7647.15  301.814  7777.73  390.278  7452.87  476.043  132.325   3.3216  129.515   4.1394 2.810455 5.307348 
1 1 1    3    2   13 o  346.819   8.1250 51905.94  2203.99 50024.55  2547.07 57512.63  4396.99  335.155   8.5587  358.483   13.813 -23.32758 16.25002 
1 1 1    3    2   14 o   80.186   1.8543  2851.88  130.599  2831.40  172.174  2879.64  200.415   79.849   2.4284   80.523   2.8030 -0.6739273 3.708634 
1 1 1    3    2   15 o   51.015   1.4717  1167.82   65.777  1247.44   88.086  1067.47   98.896   53.002   1.8717   49.028   2.2717 3.974239 2.943446 
1 1 1    3    2   16 o  208.724   3.1756 19372.23  588.250 18727.64  833.983 20010.47  829.856  205.263   4.5757  212.186   4.4046 -6.922852 6.351185 
1 1 1    3    2   17 o  312.364   7.5492 43646.66  1814.39 43671.59  2096.92 43572.36  3619.30  313.086   7.5428  311.643   13.079 1.443604 15.09836 
1 1 1    3    2   18 o  113.213   2.8950  5698.47  235.109  5698.49  263.759  5698.40  518.705  113.260   2.6227  113.166   5.1620 0.9420776E-01 5.790056 
1 1 1    3    2   19 o  140.856   2.7033  8822.25  318.894  8824.25  390.769  8818.26  551.760  140.914   3.1231  140.799   4.4133 0.1148529 5.406568 
1 1 1    3    2   20 o  220.132   3.6057 21647.36  696.560 22054.14  922.366 21107.46  1062.62  222.600   4.6665  217.664   5.4980 4.935516 7.211446 
1 1 1    3    2   21 o   32.302   1.1241  460.852   31.541  475.563   50.479  451.429   40.398   32.722   1.7374   31.883   1.4270 0.8388729 2.248266 
1 1 1    3    2   22 o   64.569   1.3773  1829.72   77.937  1986.20  122.291  1722.69  101.138   66.863   2.0598   62.274   1.8290 4.588627 2.754641 
1 1 1    3    2   23 o   49.357   1.3668  1096.89   56.427  1037.99   96.479  1127.52   69.565   48.330   2.2482   50.384   1.5550 -2.053158 2.733513 
1 1 1    3    2   24 o  105.707   2.2264  5062.02  195.446  4705.25  337.172  5242.56  239.854  102.812   3.6934  108.602   2.4873 -5.789429 4.452816 
1 1 1    3    2   25 o  113.520   2.0294  5732.36  202.260  5727.19  310.085  5736.19  266.840  113.460   3.0779  113.579   2.6458 -0.1199036 4.058810 
1 1 1    3    2   26 o  195.624   3.8241 17160.95  650.181 17389.85  840.877 16820.65  1025.30  197.391   4.7976  193.858   5.9564 3.532776 7.648188 
1 1 1    3    2   27 o   24.956   1.2065  276.596   26.639  277.733   39.412  275.639   36.145   25.002   1.7753   24.909   1.6342 0.9304047E-01 2.412925 
1 1 1    3    2   28 o   70.093   1.4387  2181.66   89.013  2164.08  119.337  2203.71  133.641   69.779   1.9260   70.407   2.1377 -0.6273346 2.877358 
1 1 1    3    2   29 o   41.533   1.1146  766.150   41.090  779.390   59.098  753.761   57.169   41.880   1.5892   41.186   1.5632 0.6937218 2.229200 
1 1 1    3    2   30 o  110.957   1.8559  5484.42  182.838  5459.23  259.951  5509.07  257.214  110.702   2.6445  111.212   2.6047 -0.5097046 3.711892 
1 1 1    3    2   31 o   52.739   2.0279  1260.58   73.763  1272.79   81.936  1208.34  169.428   53.500   1.7248   51.979   3.6709 1.520222 4.055882 
1 1 1    3    2   32 o   52.376   1.6934  1047.61   64.443  937.533   71.193  1546.93  151.626   45.903   1.7467   58.849   2.9017 -12.94664 3.386819 
1 1 1    3    2   33 o   56.527   1.6109  1417.25   79.612  1382.36  103.305  1468.27  124.926   55.695   2.0889   57.359   2.4528 -1.663826 3.221811 
1 1 1    3    2   34 o   91.060   1.7812  3720.88  141.748  3602.27  218.965  3806.44  185.975   89.753   2.7475   92.367   2.2675 -2.614143 3.562381 
1 1 1    3    2   35 o   74.435   1.8124  2524.05  111.553  2345.76  193.857  2612.32  136.399   72.330   3.0184   76.539   2.0070 -4.209190 3.624723 
1 1 1    3    2   36 o   10.935   1.6189   55.507   15.191   57.250   20.865   53.540   22.159   11.133   2.1886   10.737   2.3862 0.3962994 3.237847 
1 1 1    3    2   37 o   70.415   1.5966  2216.86   99.796  2145.13  139.796  2291.40  142.509   69.250   2.2735   71.579   2.2422 -2.329399 3.193128 
1 1 1    3    2   38 o   80.917   1.9265  2934.93  136.525  2906.43  178.532  2975.08  211.869   80.519   2.4971   81.315   2.9343 -0.7963181 3.853017 
1 1 1    3    2   39 o   24.092   1.5473  262.533   32.717  236.579   48.536  284.145   44.291   22.971   2.3796   25.213   1.9784 -2.241621 3.094600 
1 1 1    3    2   40 o   18.332   1.4531  150.140   23.621  157.807   34.538  143.404   32.376   18.769   2.0724   17.895   2.0375 0.8743706 2.906260 
1 1 1    3    2   41 o   7.7875   1.8464   25.039   17.120   41.058   20.482 -12.1059   31.188   9.3661   2.4388   6.2089   2.7729 3.157196 3.692762 
1 1 1    3    2   42 o   19.855   1.9337  178.531   33.973  200.569   49.429  158.799   46.771   21.027   2.6474   18.683   2.8193 2.343893 3.867462 
1 1 1    3    2   43 o   27.284   1.3962  335.472   33.712  303.745   47.592  367.425   47.761   25.970   2.0638   28.598   1.8809 -2.627279 2.792309 
1 1 1    3    3    0 o   97.890   3.3427  4293.84  288.409  4012.41  409.710  4570.27  406.057   94.655   4.9048  101.125   4.5430 -0.000000 0.000000 
1 1 1    3    3    1 o  253.849   6.6087 28804.50  1402.26 28907.02  1716.81 28599.02  2430.49  254.745   7.5898  252.953   10.821 1.791977 13.21739 
1 1 1    3    3    2 o  353.486   7.4254 55856.02  2329.86 54184.66  3294.28 57528.66  3295.55  348.160   10.656  358.813   10.344 -10.65298 14.85071 
1 1 1    3    3    3 o  432.187   9.2427 84019.91  3533.84 92225.58  4996.49 75806.84  4998.74  453.580   12.406  410.794   13.704 42.78616 18.48531 
1 1 1    3    3    4 o  168.087   5.1610 12565.10  770.293 12565.10  770.293   0.0000   0.0000  168.087   5.1610  ?   ?       ?      ? 
1 1 1    3    3    5 o  157.884   4.1457 10976.15  552.080 10728.82  677.924 11463.19  951.294  155.326   4.9153  160.443   6.6774 -5.117279 8.291461 
1 1 1    3    3    6 o  159.221   4.9613 11309.20  700.512 10678.68  992.788 11934.37  988.573  154.778   7.2237  163.663   6.8026 -8.884354 9.922559 
1 1 1    3    3    7 o  326.316   8.4897 48172.99  2310.23 47413.04  4008.75 48550.89  2826.86  323.538   13.954  329.095   9.6738 -5.557312 16.97933 
1 1 1    3    3    8 o   70.251   2.1929  2156.57  129.402  2083.74  157.802  2306.09  226.100   68.482   2.5951   72.020   3.5356 -3.537544 4.385779 
1 1 1    3    3    9 o  150.089   4.6786 10019.20  623.518   0.0000   0.0000 10019.20  623.518  ?   ?   150.089   4.6786      ?      ? 
1 1 1    3    3   10 o  105.485   2.5505  4596.04  214.077  5737.67  425.798  4209.84  247.653  113.619   4.2205   97.352   2.8649 16.26686 5.101051 
1 1 1    3    3   11 o  432.719   8.6640 84803.23  3235.67 78753.19  5121.73 88821.72  4174.15  419.314   13.756  446.123   10.537 -26.80945 17.32806 
1 1 1    3    3   12 o  436.867   8.2874 85162.59  3151.91 84841.28  4071.62 85643.03  4978.99  436.094   10.515  437.640   12.813 -1.546234 16.57483 
1 1 1    3    3   13 o  474.495   8.4412 99395.64  3372.72 96990.61  4133.22 104188.30  5834.66  466.427   9.9797  482.562   13.617 -16.13492 16.88235 
1 1 1    3    3   14 o  514.728   9.8386 117541.40  4425.55 112695.10  5718.61 124777.60  6987.81  501.958   12.830  527.497   14.919 -25.53918 19.67713 
1 1 1    3    3   15 o  181.779   3.0123 14621.68  482.926 14169.79  642.204 15209.76  732.613  178.570   4.0502  184.988   4.4601 -6.419022 6.024693 
1 1 1    3    3   16 o  137.340   2.3483  8375.66  284.216  8348.99  379.093  8409.90  429.493  137.096   3.1141  137.585   3.5156 -0.4890137 4.696526 
1 1 1    3    3   17 o   71.427   1.4606  2265.13   92.099  2260.36  123.689  2271.06  137.974   71.344   1.9525   71.510   2.1729 -0.1665192 2.921273 
1 1 1    3    3   18 f  343.646   5.9008 52736.71  1800.54 52892.47  2549.31 52581.68  2543.40  344.153   8.3423  343.139   8.3475 1.013824 11.80151 
1 1 1    3    3   19 o  128.441   2.5754  7391.62  276.519  7508.23  339.580  7162.14  476.388  129.987   2.9421  126.896   4.2279 3.090759 5.150854 
1 1 1    3    3   20 o  143.493   2.4044  9151.58  303.592  9138.05  403.060  9169.31  461.546  143.383   3.1658  143.602   3.6197 -0.2194366 4.808789 
1 1 1    3    3   21 o  280.812   4.1957 35198.02  1046.08 35813.02  1481.83 34587.07  1476.94  283.268   5.8914  278.357   5.9755 4.911682 8.391364 
1 1 1    3    3   22 o  248.410   4.0550 27551.64  884.186 27490.91  1355.85 27596.57  1166.30  248.070   6.1553  248.749   5.2804 -0.6787720 8.109903 
1 1 1    3    3   23 o   70.760   1.7328  2197.05  105.746  2341.93  173.780  2111.87  133.256   72.580   2.6965   68.939   2.1769 3.641151 3.465512 
1 1 1    3    3   24 o  147.987   2.8305  9745.58  350.201  9778.06  608.467  9729.49  428.240  148.093   4.6272  147.881   3.2613 0.2120972 5.660986 
1 1 1    3    3   25 o   76.002   1.7311  2594.49  109.114  2492.63  190.457  2644.26  133.127   74.861   2.8652   77.142   1.9435 -2.281143 3.462167 
1 1 1    3    3   26 o  173.411   3.2638 13406.18  473.317 13440.56  821.636 13389.10  579.049  173.439   5.3352  173.384   3.7612 0.5497742E-01 6.527654 
1 1 1    3    3   27 o   87.152   1.6642  3374.68  127.917  3359.87  171.082  3393.45  192.634   86.942   2.2161   87.362   2.4833 -0.4202805 3.328323 
1 1 1    3    3   28 o   33.799   1.1403  506.007   34.154  484.329   46.518  531.358   50.305   33.017   1.5867   34.582   1.6383 -1.565041 2.280694 
1 1 1    3    3   29 o   14.472   1.1914   93.174   15.278   91.572   22.230   94.608   21.032   14.354   1.7442   14.591   1.6234 -0.2371082 2.382735 
1 1 1    3    3   30 o   90.765   1.9465  3669.10  148.999  3663.95  183.877  3678.96  254.271   90.726   2.2825   90.805   3.1536 -0.7857513E-01 3.892920 
1 1 1    3    3   31 o  159.448   4.0770 11324.33  500.928 11153.41  577.526 11843.54  1006.55  157.759   4.1228  161.137   7.0349 -3.378525 8.153955 
1 1 1    3    3   32 o   60.452   1.2788  1627.28   68.588  1599.65   98.454  1653.33   95.604   59.949   1.8495   60.954   1.7664 -1.004295 2.557532 
1 1 1    3    3   33 o   82.633   1.6527  3048.10  120.108  3060.92  159.443  3031.29  182.623   82.862   2.1670   82.404   2.4959 0.4573135 3.305356 
1 1 1    3    3   34 o   57.735   1.5934  1476.27   80.071  1434.05  102.808  1541.35  127.658   56.719   2.0413   58.751   2.4471 -2.032085 3.186721 
1 1 1    3    3   35 o   23.693   1.5302  250.317   32.179  256.711   46.320  244.352   44.739   23.984   2.1750   23.401   2.1531 0.5832520 3.060455 
1 1 1    3    3   36 o   80.053   1.7649  2872.07  125.188  2714.74  179.397  3021.41  174.777   77.888   2.5939   82.218   2.3941 -4.329597 3.529879 
1 1 1    3    3   37 o   33.209   1.2881  492.373   37.934  484.178   54.773  499.927   52.586   32.939   1.8727   33.479   1.7689 -0.5406914 2.576104 
1 1 1    3    3   38 o   26.627   1.4161  318.951   32.652  306.476   51.739  327.208   42.093   26.171   2.2264   27.082   1.7504 -0.9110546 2.832142 
1 1 1    3    3   39 o   40.079   1.4547  720.407   51.279  733.224   68.348  703.901   77.561   40.509   1.9001   39.648   2.2031 0.8616753 2.909341 
1 1 1    3    3   40 o   45.187   1.9355  934.144   68.471  949.523   80.244  892.965  131.311   46.055   1.9622   44.319   3.3368 1.736473 3.870966 
1 1 1    3    3   41 o   55.248   1.6675  1370.22   79.978  1347.33  102.478  1405.89  127.919   54.746   2.1081   55.750   2.5841 -1.003822 3.334926 
1 1 1    3    3   42 o   60.272   1.5463  1636.93   82.754  1649.02  116.854  1624.77  117.210   60.500   2.1752   60.044   2.1984 0.4557190 3.092666 
1 1 1    3    3   43 o   43.147   1.4104  837.663   54.034  848.274   76.543  827.122   76.289   43.422   1.9852   42.872   2.0040 0.5501518 2.820851 
1 1 1    3    4    0 o  231.958   7.0612 24095.80  1448.18 23927.91  2051.81 24262.46  2044.28  231.138   10.040  232.779   9.9315 -0.000000 0.000000 
1 1 1    3    4    1 o  250.506   5.3654 27969.64  1192.93 26995.96  1686.34 28944.97  1687.77  246.125   7.7162  254.886   7.4573 -8.761398 10.73085 
1 1 1    3    4    2 o  437.697   9.1279 85971.47  3546.73 83820.39  5014.68 88124.53  5016.99  432.160   13.068  443.233   12.748 -11.07245 18.25582 
1 1 1    3    4    3 o  207.708   5.6111 19473.65  967.039 19932.88  1181.99 18543.98  1681.76  211.616   6.2905  203.800   9.2934 7.815552 11.22216 
1 1 1    3    4    4 o  229.650   6.1010 23674.05  1166.26 23943.13  1425.08 23128.36  2029.44  231.846   6.9224  227.455   10.048 4.391296 12.20199 
1 1 1    3    4    5 o   88.874   4.3650  3511.84  344.469   0.0000   0.0000  3511.84  344.469  ?   ?    88.874   4.3650      ?      ? 
1 1 1    3    4    6 o  284.360   8.5511 36397.64  2159.11 36285.25  3052.69 36510.15  3054.20  283.916   12.109  284.804   12.077 -0.8887634 17.10224 
1 1 1    3    4    7 o  278.339   7.2132 34675.98  1680.58 35278.85  2920.05 34377.38  2055.05  279.573   11.763  277.105   8.3521 2.467987 14.42637 
1 1 1    3    4    8 o  117.722   3.7594  6160.84  392.973   0.0000   0.0000  6160.84  392.973  ?   ?   117.722   3.7594      ?      ? 
1 1 1    3    4    9 o  145.322   4.3689  9907.81  511.547  8130.87  897.834 10761.90  622.462  135.063   7.4864  155.581   4.5058 -20.51794 8.737759 
1 1 1    3    4   10 o  179.672   3.8956 14355.15  621.431 14656.55  881.508 14057.37  876.188  181.549   5.4682  177.795   5.5500 3.753998 7.791261 
1 1 1    3    4   11 o  114.273   2.4003  5827.90  238.962  5948.17  311.080  5654.76  373.234  115.724   3.0273  112.822   3.7256 2.902176 4.800543 
1 1 1    3    4   12 o  492.815   9.4082 108115.50  4043.59 105920.20  5223.10 111399.40  6388.27  486.926   12.080  498.704   14.426 -11.77798 18.81632 
1 1 1    3    4   13 f  698.414   15.011 220762.80  9303.49 212057.09 13164.76 229448.41 13149.50  684.385   21.663  712.444   20.786 -28.05908 30.02278 
1 1 1    3    4   14 o  112.156   2.2905  5722.35  214.088  6007.02  264.651  5183.34  364.164  116.300   2.5628  108.012   3.7970 8.288460 4.580925 
1 1 1    3    4   15 o  294.714   4.9733 38668.53  1301.45 38777.88  1845.68 38560.39  1835.42  295.127   7.0431  294.301   7.0236 0.8265686 9.946637 
1 1 1    3    4   16 o   62.801   1.3510  1745.69   75.186  1664.29  102.460  1840.66  110.673   61.220   1.8848   64.382   1.9359 -3.161892 2.701939 
1 1 1    3    4   17 o  289.620   5.2575 37865.32  1268.99 38793.12  1557.80 36035.27  2187.85  295.186   5.9433  284.055   8.6742 11.13144 10.51502 
1 1 1    3    4   18 o  129.539   2.6547  7458.43  300.688  7455.16  392.405  7463.09  467.983  129.518   3.4121  129.560   4.0679 -0.4129028E-01 5.309466 
1 1 1    3    4   19 f  125.326   2.3425  6983.23  260.576  6915.45  372.833  7047.94  364.335  124.729   3.3664  125.923   3.2584 -1.194000 4.685067 
1 1 1    3    4   20 o  327.470   5.2649 47973.74  1514.85 48269.02  2006.20 47582.08  2310.51  328.803   6.8715  326.138   7.9785 2.666046 10.52970 
1 1 1    3    4   21 o   40.787   1.1787  749.063   42.058  820.443   56.684  661.641   62.731   42.980   1.4853   38.594   1.8305 4.386566 2.357316 
1 1 1    3    4   22 o   68.353   1.7474  2129.85   96.388  1946.11  174.291  2210.80  115.690   66.159   2.9669   70.546   1.8469 -4.387451 3.494769 
1 1 1    3    4   23 o  123.847   3.0715  6610.59  268.905  7206.69  617.501  6471.09  298.717  127.052   5.4736  120.642   2.7885 6.410484 6.142959 
1 1 1    3    4   24 o  129.583   2.2061  7440.06  251.145  7670.73  386.878  7272.06  330.170  131.295   3.3185  127.871   2.9079 3.423790 4.412279 
1 1 1    3    4   25 o   92.418   1.6274  3799.28  133.440  3705.06  191.023  3889.08  186.486   91.296   2.3564   93.541   2.2452 -2.245140 3.254792 
1 1 1    3    4   26 o   78.945   1.5667  2769.02  108.367  2775.46  167.533  2764.39  142.098   79.017   2.3878   78.873   2.0290 0.1441803 3.133401 
1 1 1    3    4   27 o  100.359   1.9696  4479.33  175.496  4557.19  250.310  4404.07  246.122  101.216   2.7851   99.501   2.7857 1.714928 3.939170 
1 1 1    3    4   28 o  234.693   4.3410 24553.08  857.621 24177.89  1053.07 25292.01  1477.88  232.456   5.1019  236.930   7.0248 -4.473877 8.681996 
1 1 1    3    4   29 o   52.172   1.8976  1280.81   71.968  1338.06   82.128  1091.42  149.380   54.869   1.6857   49.474   3.4004 5.395103 3.795289 
1 1 1    3    4   30 o   50.307   1.4330  1100.34   60.979  1045.94   74.701  1209.01  105.569   48.499   1.7346   52.114   2.2814 -3.614376 2.865942 
1 1 1    3    4   31 o   30.397   1.0689  412.526   28.718  385.952   41.774  436.340   39.545   29.463   1.5968   31.332   1.4214 -1.869011 2.137787 
1 1 1    3    4   32 o   60.129   1.2708  1608.87   67.816  1615.61   97.566  1602.58   94.329   60.248   1.8238   60.009   1.7703 0.2391357 2.541663 
1 1 1    3    4   33 o   80.372   1.6165  2890.55  113.809  2822.82  174.821  2940.36  149.932   79.520   2.4759   81.224   2.0789 -1.704216 3.232921 
1 1 1    3    4   34 o   77.013   2.4611  2679.20  141.497  2637.78  293.579  2691.74  161.491   76.372   4.3292   77.653   2.3421 -1.280876 4.922104 
1 1 1    3    4   35 o   63.802   1.7412  1821.92   97.124  1834.27  126.976  1804.51  150.777   64.101   2.2309   63.503   2.6740 0.5978165 3.482365 
1 1 1    3    4   36 o   12.756   2.0723   75.815   23.047   86.952   32.935   65.130   32.262   13.686   2.8044   11.826   3.0518 1.860139 4.144655 
1 1 1    3    4   37 o   34.776   1.2821  538.942   39.563  565.784   56.993  513.979   54.964   35.612   1.8024   33.940   1.8238 1.671471 2.564128 
1 1 1    3    4   38 o   55.327   1.6151  1360.25   77.493  1324.08   98.842  1417.93  124.836   54.426   2.0452   56.228   2.5003 -1.801956 3.230292 
1 1 1    3    4   39 o   20.751   1.3020  193.738   23.802  207.602   32.496  177.689   34.962   21.567   1.6969   19.935   1.9752 1.632710 2.603981 
1 1 1    3    4   40 o   57.932   1.9763  1494.67   83.775  1478.29   94.503  1554.76  181.033   57.482   1.8515   58.382   3.4922 -0.8995781 3.952634 
1 1 1    3    4   41 o   80.194   1.9966  2944.40  139.292  3062.28  182.045  2777.91  216.340   82.341   2.4899   78.046   3.1218 4.295303 3.993112 
1 1 1    3    4   42 o   32.108   1.3690  462.953   39.017  478.832   55.541  447.481   54.823   32.655   1.9155   31.560   1.9563 1.094782 2.737921 
1 1 1    3    5    0 o  242.510   7.3949 26354.72  1585.28 25769.60  2244.94 26936.71  2238.93  239.782   10.591  245.239   10.323 -0.000000 0.000000 
1 1 1    3    5    1 o   81.209   2.1168  2930.76  152.546  3054.76  215.971  2807.30  215.496   82.925   2.9331   79.494   3.0530 3.431580 4.233625 
1 1 1    3    5    2 o  128.048   3.5988  7262.82  385.594  7204.48  471.137  7381.19  671.064  127.310   4.1677  128.786   5.8683 -1.475922 7.197681 
1 1 1    3    5    3 o  267.734   7.0749 32301.40  1578.06 32780.29  1931.86 31341.04  2735.73  271.086   8.0257  264.382   11.654 6.704376 14.14978 
1 1 1    3    5    4 o  393.629   8.2438 69559.33  2881.19 70491.84  4075.30 68627.42  4073.94  396.296   11.581  390.963   11.735 5.332764 16.48765 
1 1 1    3    5    5 o  220.605   4.7365 21704.24  927.776 21934.91  1314.34 21475.16  1309.82  221.777   6.6743  219.434   6.7224 2.343567 9.472938 
1 1 1    3    5    6 o  208.640   5.4392 19232.82  957.084 18743.55  1174.61 20199.34  1650.91  204.957   6.4543  212.323   8.7567 -7.365936 10.87831 
1 1 1    3    5    7 o  390.436   11.812 69515.54  4094.98 69359.70  5798.26 69670.63  5784.11  389.975   16.745  390.898   16.664 -0.9227295 23.62377 
1 1 1    3    5    8 f   20.017   1.7621  177.925   31.319   0.0000   0.0000  177.925   31.319  ?   ?    20.017   1.7621      ?      ? 
1 1 1    3    5    9 o  266.900   5.7469 31764.71  1361.15 30666.23  1932.42 32846.39  1917.58  262.297   8.2970  271.504   7.9541 -9.207153 11.49388 
1 1 1    3    5   10 o  223.462   4.7006 22219.20  931.829 23467.74  1324.82 20996.75  1310.90  229.686   6.4958  217.238   6.7959 12.44843 9.401105 
1 1 1    3    5   11 o  214.040   6.4933 20418.71  1233.76 20196.31  1759.07 20634.03  1730.87  212.882   9.3059  215.198   9.0582 -2.315842 12.98657 
1 1 1    3    5   12 o  100.854   4.8026  4520.27  430.091   0.0000   0.0000  4520.27  430.091  ?   ?   100.854   4.8026      ?      ? 
1 1 1    3    5   13 o  201.837   6.2011 18161.77  1110.37 17382.03  1576.71 18928.96  1563.97  197.518   8.9900  206.155   8.5438 -8.636948 12.40224 
1 1 1    3    5   14 o  395.420   10.271 70379.28  3393.16 70719.80  4155.27 69697.76  5878.49  397.625   11.769  393.215   16.836 4.409546 20.54207 
1 1 1    3    5   15 o  185.752   3.3995 15191.79  533.036 14876.87  655.360 15807.33  916.221  182.970   4.0338  188.533   5.4730 -5.563049 6.798933 
1 1 1    3    5   16 o  175.447   3.2984 13735.60  486.356 13846.20  599.326 13522.30  832.310  176.522   3.8237  174.371   5.3756 2.150757 6.596750 
1 1 1    3    5   17 o  122.256   2.4168  6859.98  245.423  7323.55  304.105  5994.12  415.616  128.397   2.6674  116.116   4.0310 12.28119 4.833644 
1 1 1    3    5   18 o  128.536   2.2166  7307.81  251.650  7030.75  336.416  7659.78  379.183  125.787   3.0120  131.285   3.2527 -5.497147 4.433104 
1 1 1    3    5   19 o  186.452   4.0578 15508.34  671.009 14756.26  953.993 16244.73  943.987  181.953   5.9047  190.951   5.5675 -8.997833 8.115572 
1 1 1    3    5   20 o  258.332   4.1880 29792.83  951.206 29973.53  1262.06 29555.19  1447.30  259.324   5.4809  257.340   6.3338 1.984314 8.376022 
1 1 1    3    5   21 o  154.743   3.4084 10670.12  468.319 10754.66  664.652 10586.76  659.979  155.352   4.8183  154.134   4.8222 1.217850 6.816879 
1 1 1    3    5   22 o  158.525   4.3959 11302.77  576.834 11031.74  1014.03 11432.42  701.369  156.917   7.2778  160.133   4.9326 -3.216721 8.791862 
1 1 1    3    5   23 o  201.758   3.2869 18074.81  582.704 18625.34  896.733 17672.45  766.617  204.354   4.9419  199.163   4.3350 5.191559 6.573760 
1 1 1    3    5   24 o   67.789   1.4565  2029.18   85.916  2105.53  136.931  1979.60  110.337   68.829   2.2405   66.750   1.8616 2.078766 2.912980 
1 1 1    3    5   25 o  199.142   3.0510 17681.45  539.456 18024.73  765.805 17343.32  760.039  201.066   4.2894  197.219   4.3401 3.847092 6.102091 
1 1 1    3    5   26 o  322.556   5.2277 46749.82  1482.30 46827.32  1963.96 46647.25  2259.58  323.136   6.8448  321.977   7.9035 1.159058 10.45544 
1 1 1    3    5   27 o  164.264   3.3093 12046.29  473.843 12036.14  614.160 12061.20  744.811  164.268   4.2106  164.260   5.1066 0.8773804E-02 6.618620 
1 1 1    3    5   28 o   72.018   2.2373  2336.38  126.688  2367.81  148.585  2252.69  242.460   72.969   2.2933   71.067   3.8423 1.902054 4.474621 
1 1 1    3    5   29 o  122.288   2.5554  6653.48  272.951  6565.39  354.303  6782.08  428.107  121.349   3.2882  123.227   3.9126 -1.878281 5.110796 
1 1 1    3    5   30 o  124.974   2.6402  6941.15  288.294  6749.44  373.328  7224.36  453.760  122.922   3.4204  127.025   4.0230 -4.102989 5.280499 
1 1 1    3    5   31 o   96.321   1.9421  4138.67  166.047  4094.03  237.034  4181.69  232.680   95.804   2.7864   96.837   2.7060 -1.033035 3.884131 
1 1 1    3    5   32 o   13.197   1.4176   79.689   15.945   64.757   22.797   93.992   22.312   11.860   2.2470   14.533   1.7290 -2.673148 2.835164 
1 1 1    3    5   33 o  105.774   2.0674  5006.04  194.158  5008.76  276.202  5003.38  272.987  105.798   2.9401  105.750   2.9072 0.4758453E-01 4.134758 
1 1 1    3    5   34 o   97.741   2.3990  4280.58  207.918  4580.30  302.747  4013.01  286.044  100.976   3.3766   94.505   3.4087 6.470299 4.797987 
1 1 1    3    5   35 o   21.922   1.2828  216.169   24.731  192.060   36.128  237.430   33.927   20.754   1.9605   23.090   1.6548 -2.335907 2.565501 
1 1 1    3    5   36 o   60.488   1.7032  1636.36   90.102  1638.07  117.726  1633.94  139.996   60.563   2.1892   60.412   2.6098 0.1512451 3.406385 
1 1 1    3    5   37 o   5.3301   1.6244  -2.4856   13.758  -5.5430   17.856   1.9816   21.583   4.8211   2.1285   5.8392   2.4545 -1.018126 3.248852 
1 1 1    3    5   38 o   87.534   2.4869  3282.54  154.346  3164.07  171.208  3796.67  356.653   84.053   2.2939   91.015   4.4132 -6.961197 4.973750 
1 1 1    3    5   39 o   53.350   1.5845  1292.48   70.055  1324.62   85.597  1227.28  121.921   54.461   1.7700   52.238   2.6285 2.223835 3.168926 
1 1 1    3    5   40 o   31.631   1.2621  453.422   34.832  486.177   46.258  410.532   52.933   32.994   1.5789   30.268   1.9695 2.725050 2.524266 
1 1 1    3    5   41 o   64.941   1.6619  1908.60   91.047  1925.75  112.767  1876.49  154.314   65.518   1.9384   64.363   2.7001 1.155762 3.323847 
1 1 1    3    5   42 o   16.574   1.6189  123.853   23.634  123.219   31.471  124.674   35.793   16.542   2.1426   16.606   2.4275 -0.6414223E-01 3.237816 
1 1 1    3    6    0 o   65.437   3.8745  1922.14  223.317  1922.14  223.317   0.0000   0.0000   65.437   3.8745   65.437   3.8745 -0.000000 0.000000 
1 1 1    3    6    1 f  140.475   3.9965  8917.68  465.992  9175.35  570.541  8401.35  807.631  143.639   4.4733  137.311   6.6240 6.328079 7.993030 
1 1 1    3    6    2 o  222.537   9.6194 22165.80  1900.80   0.0000   0.0000 22165.80  1900.80  ?   ?   222.537   9.6194      ?      ? 
1 1 1    3    6    3 o  125.305   2.9048  6983.35  323.163  6867.50  457.239  7098.97  456.805  124.265   4.1439  126.345   4.0718 -2.080544 5.809597 
1 1 1    3    6    4 o  104.511   2.5177  4856.17  233.626  4928.37  332.067  4785.40  328.752  105.281   3.5521  103.742   3.5689 1.539055 5.035331 
1 1 1    3    6    5 o   36.063   1.8458  576.719   56.425  574.049   69.970  581.684   95.419   35.948   2.1921   36.178   2.9703 -0.2299423 3.691596 
1 1 1    3    6    6 o  137.013   4.4271  8372.71  538.032  7998.74  765.314  8738.16  756.546  133.971   6.4334  140.055   6.0835 -6.083374 8.854255 
1 1 1    3    6    7 o  234.770   10.045 24652.51  2093.99   0.0000   0.0000 24652.51  2093.99  ?   ?   234.770   10.045      ?      ? 
1 1 1    3    6    8 o  285.275   7.2947 35863.72  1754.80 34825.56  2151.52 37926.54  3032.80  279.454   8.6706  291.096   11.733 -11.64227 14.58943 
1 1 1    3    6    9 o  422.232   10.745 79332.41  3813.46 77921.18  4672.39 82148.10  6599.82  417.369   12.608  427.096   17.403 -9.727112 21.48985 
1 1 1    3    6   10 f   50.360   1.9763  1139.31   82.274  1090.46  144.362  1162.80  100.125   49.548   3.2813   51.172   2.2036 -1.623669 3.952539 
1 1 1    3    6   11 f  451.339   19.010 91818.48  7618.46   0.0000   0.0000 91818.48  7618.46  ?   ?   451.339   19.010      ?      ? 
1 1 1    3    6   12 o  166.285   5.1340 12313.38  756.037 13465.97  1076.99 11193.54  1061.57  173.978   6.9716  158.593   7.5384 15.38516 10.26797 
1 1 1    3    6   13 o  256.507   7.7330 29299.43  1761.29 29299.43  1761.29   0.0000   0.0000  256.507   7.7330  ?   ?       ?      ? 
1 1 1    3    6   14 o  158.452   4.2493 11173.80  567.379 11183.42  699.900 11155.38  969.018  158.602   4.9698  158.301   6.8939 0.3004303 8.498505 
1 1 1    3    6   15 o  257.953   6.7792 32350.94  1284.35 34889.90  1487.04 24894.92  2548.28  280.059   5.9798  235.847   12.168 44.21193 13.55832 
1 1 1    3    6   16 o  194.279   4.8121 16879.91  723.960 16947.29  839.979 16685.29  1427.61  195.203   4.8462  193.354   8.3151 1.848602 9.624281 
1 1 1    3    6   17 o   60.825   1.4627  1638.38   75.784  1626.37   94.474  1660.05  126.918   60.517   1.7581   61.134   2.3381 -0.6172028 2.925332 
1 1 1    3    6   18 o  138.633   3.5138  8728.44  347.766  8851.48  390.952  8262.02  761.204  141.128   3.1198  136.138   6.2970 4.989716 7.027501 
1 1 1    3    6   19 o  279.573   6.9664 35902.68  1481.95 36716.31  1713.91 33492.21  2950.01  286.824   6.7296  272.322   12.200 14.50250 13.93286 
1 1 1    3    6   20 o  144.937   3.2312  9355.19  415.763  9602.96  590.298  9111.27  585.684  146.845   4.5272  143.028   4.6117 3.817047 6.462401 
1 1 1    3    6   21 o   96.836   2.3414  4172.09  201.249  4085.33  286.357  4256.76  282.893   95.838   3.3650   97.834   3.2565 -1.995819 4.682723 
1 1 1    3    6   22 o  101.275   2.2357  4595.87  197.709  4766.09  259.923  4362.18  304.556  103.535   2.8273   99.015   3.4640 4.520164 4.471357 
1 1 1    3    6   23 o   58.561   1.8138  1533.26   93.586  1440.94  138.747  1610.32  126.763   56.929   2.7448   60.193   2.3717 -3.263985 3.627518 
1 1 1    3    6   24 o  133.271   2.7694  7944.14  322.218  8095.90  421.224  7730.09  500.274  134.855   3.5177  131.687   4.2784 3.167374 5.538856 
1 1 1    3    6   25 o  203.940   3.8036 18605.07  651.288 18638.68  800.684 18539.37  1119.66  204.435   4.4108  203.446   6.1980 0.9889984 7.607273 
1 1 1    3    6   26 o  166.875   2.7947 12446.29  409.909 12701.30  545.510 12115.55  621.243  168.889   3.6376  164.861   4.2438 4.028549 5.589486 
1 1 1    3    6   27 o   50.944   1.4216  1165.52   61.730  1198.18   77.736  1109.77  101.564   51.929   1.6859   49.960   2.2895 1.969151 2.843209 
1 1 1    3    6   28 o   65.956   2.0953  1923.18  110.051  1905.84  129.325  1968.70  209.531   65.464   2.2248   66.448   3.5513 -0.9843063 4.190627 
1 1 1    3    6   29 o  112.382   3.1200  5770.67  268.499  5889.98  311.247  5423.61  530.854  114.947   3.0495  109.817   5.4440 5.130188 6.239923 
1 1 1    3    6   30 o  104.243   2.0447  4845.40  189.233  4874.12  270.213  4817.77  265.091  104.543   2.9109  103.943   2.8722 0.5998993 4.089349 
1 1 1    3    6   31 o   30.621   1.2157  418.146   32.961  399.310   47.764  435.272   45.542   29.958   1.7956   31.283   1.6395 -1.325508 2.431492 
1 1 1    3    6   32 o   26.838   1.2000  320.481   28.551  321.586   41.596  319.497   39.259   26.880   1.7427   26.796   1.6500 0.8402443E-01 2.399930 
1 1 1    3    6   33 o   31.175   1.4546  431.277   38.013  439.035   65.932  427.414   46.523   31.364   2.3674   30.986   1.6909 0.3782825 2.909259 
1 1 1    3    6   34 o   15.660   1.3703  109.283   18.993  109.699   28.031  108.931   25.825   15.685   2.0127   15.635   1.8602 0.5007267E-01 2.740650 
1 1 1    3    6   35 o   13.921   1.5472  103.700   15.834   54.746   27.342  128.405   19.423   10.853   2.8138   16.990   1.2875 -6.136889 3.094341 
1 1 1    3    6   36 o   34.368   1.3053  523.420   39.702  582.834   58.759  473.507   53.856   36.152   1.8304   32.583   1.8615 3.569065 2.610678 
1 1 1    3    6   37 o   81.492   1.7835  2980.25  128.896  2884.25  184.941  3070.93  179.743   80.190   2.5973   82.793   2.4450 -2.602356 3.567063 
1 1 1    3    6   38 o   29.502   2.0063  399.261   39.485  403.381   43.490  379.929   94.199   30.076   1.6285   28.928   3.6673 1.147713 4.012609 
1 1 1    3    6   39 o   44.458   1.9972  832.178   65.380  789.261   73.264  1000.01  144.879   42.006   1.9643   46.911   3.4781 -4.905193 3.994459 
1 1 1    3    6   40 o   26.514   1.4583  304.743   32.122  286.538   38.566  345.981   58.042   25.309   1.7161   27.719   2.3582 -2.409426 2.916541 
1 1 1    3    6   41 o   31.813   1.8996  475.837   46.235  494.712   53.906  423.315   89.921   33.224   1.8273   30.402   3.3310 2.821289 3.799260 
1 1 1    3    6   42 f   21.008   1.9487  203.596   31.828  206.977   37.180  194.322   61.576   21.462   1.9509   20.553   3.3740 0.9090672 3.897436 
1 1 1    3    7    0 o  308.710   13.242 42987.34  3614.66 42987.34  3614.66   0.0000   0.0000  308.710   13.242  308.710   13.242 -0.000000 0.000000 
1 1 1    3    7    1 o  146.674   4.6879  9605.67  610.089 10047.94  863.901  9165.66  861.696  150.060   6.4836  143.287   6.7727 6.772446 9.375822 
1 1 1    3    7    2 o  144.261   3.2708  9268.28  418.657  8860.93  592.593  9674.21  591.548  141.087   4.7303  147.436   4.5186 -6.349609 6.541623 
1 1 1    3    7    3 o  182.329   4.0131 14824.69  648.937 14019.63  919.241 15624.50  916.237  177.372   5.8366  187.286   5.5096 -9.914963 8.026278 
1 1 1    3    7    4 o  237.702   6.3033 25422.72  1250.58 25721.67  1532.45 24826.69  2163.82  240.115   7.1876  235.289   10.357 4.826065 12.60669 
1 1 1    3    7    5 o  280.057   8.4534 35223.98  2102.14 35278.00  2974.70 35170.09  2971.06  280.272   11.953  279.842   11.957 0.4299927 16.90679 
1 1 1    3    7    6 o  294.332   12.512 38868.58  3270.09   0.0000   0.0000 38868.58  3270.09  ?   ?   294.332   12.512      ?      ? 
1 1 1    3    7    7 o  261.043   11.144 30464.83  2583.10 30464.83  2583.10   0.0000   0.0000  261.043   11.144  ?   ?       ?      ? 
1 1 1    3    7    8 o  219.842   5.7584 21465.35  1062.13 21346.27  1302.17 21702.07  1835.92  219.043   6.6950  220.641   9.3710 -1.597305 11.51685 
1 1 1    3    7    9 o  322.352   9.6557 46521.54  2763.12 45461.40  3912.03 47576.93  3903.27  318.653   13.826  326.050   13.482 -7.396942 19.31138 
1 1 1    3    7   10 o  197.239   6.0499 17327.38  1059.45 17119.14  1502.89 17533.10  1493.72  196.055   8.6330  198.423   8.4780 -2.367355 12.09980 
1 1 1    3    7   11 o  312.998   8.1362 43960.69  2127.51 44409.04  2607.99 43068.76  3678.40  315.696   9.3036  310.300   13.350 5.395966 16.27232 
1 1 1    3    7   12 o  165.436   3.9744 11721.14  514.427 11254.41  594.041 13120.72  1028.69  159.148   4.2037  171.724   6.7463 -12.57593 7.948843 
1 1 1    3    7   13 o  311.182   9.2258 43194.71  2549.20 43194.71  2549.20   0.0000   0.0000  311.182   9.2258  ?   ?       ?      ? 
1 1 1    3    7   14 o  478.871   11.980 105404.70  4363.90 107377.00  5042.32 99518.83  8710.60  489.965   11.590  467.776   20.971 22.18887 23.96081 
1 1 1    3    7   15 o  188.112   4.0184 15744.97  671.060 15462.81  952.236 16023.34  945.840  186.433   5.7522  189.791   5.6125 -3.358322 8.036700 
1 1 1    3    7   16 o  234.232   4.4906 24534.67  914.620 24921.60  1184.58 23963.50  1439.22  236.611   5.6383  231.853   6.9908 4.757660 8.981188 
1 1 1    3    7   17 o  160.561   3.5166 11472.09  501.314 11481.17  713.824 11463.27  704.205  160.622   5.0050  160.501   4.9412 0.1204681 7.033173 
1 1 1    3    7   18 o  157.348   4.0380 10761.69  536.393 11893.52  933.612 10204.00  655.353  163.295   6.4389  151.402   4.8748 11.89302 8.076077 
1 1 1    3    7   19 o  123.530   3.4381  6790.63  353.917  6807.24  618.750  6782.55  431.469  123.579   5.6388  123.481   3.9352 0.9888458E-01 6.876141 
1 1 1    3    7   20 o  169.111   4.7350 13340.67  657.973 14448.52  812.084 11223.63  1122.60  180.029   5.0801  158.193   7.9920 21.83580 9.469902 
1 1 1    3    7   21 o  127.601   2.7006  7385.16  297.888  7974.15  389.310  6553.23  462.680  133.898   3.2744  121.304   4.2956 12.59335 5.401281 
1 1 1    3    7   22 f  110.505   2.6089  5435.32  255.801  5434.11  368.913  5436.44  355.003  110.488   3.7603  110.522   3.6174 -0.3456879E-01 5.217817 
1 1 1    3    7   23 o  134.243   2.7902  8051.46  327.068  8168.26  427.222  7886.07  508.380  135.464   3.5518  133.022   4.3041 2.441391 5.580339 
1 1 1    3    7   24 f  139.817   2.8924  8729.63  353.184  8814.02  460.903  8609.60  549.704  140.685   3.6896  138.948   4.4555 1.737610 5.784806 
1 1 1    3    7   25 f  211.921   3.9802 20066.96  707.906 20044.06  869.295 20112.03  1219.72  211.982   4.6183  211.861   6.4837 0.1208191 7.960387 
1 1 1    3    7   26 o  182.435   4.4716 14987.98  581.400 15035.06  651.647 14804.26  1287.32  183.668   3.9957  181.202   8.0009 2.466354 8.943150 
1 1 1    3    7   27 o   40.190   1.7180  723.152   51.570  727.276   58.846  709.499  107.067   40.458   1.6381   39.923   3.0203 0.5351830 3.435916 
1 1 1    3    7   28 f   74.819   2.0630  2489.20  137.059  2489.20  137.059   0.0000   0.0000   74.819   2.0630  ?   ?       ?      ? 
1 1 1    3    7   29 o   14.540   2.0483   93.161   23.499   89.363   27.566  103.257   44.950   14.170   2.1908   14.910   3.4616 -0.7399607 4.096645 
1 1 1    3    7   30 f  201.527   5.5681 18801.61  933.497 19125.03  1143.87 18156.73  1615.23  205.352   6.2733  197.702   9.2011 7.650101 11.13618 
1 1 1    3    7   31 o   28.733   1.9056  392.963   44.531  300.196   74.968  443.539   55.355   25.903   3.2594   31.563   1.9751 -5.659367 3.811110 
1 1 1    3    7   32 o   17.116   1.4913  129.893   22.372  126.548   29.209  134.642   34.800   16.855   1.9516   17.376   2.2554 -0.5211582 2.982562 
1 1 1    3    7   33 o   76.813   2.4399  2703.93  145.836  2766.68  170.599  2533.60  281.060   78.718   2.4407   74.907   4.2256 3.810120 4.879844 
1 1 1    3    7   34 o   23.472   1.3222  239.837   26.685  224.197   33.313  267.843   44.579   22.438   1.6721   24.506   2.0487 -2.068333 2.644396 
1 1 1    3    7   35 o   68.462   1.7939  2104.66  107.121  2140.19  139.699  2053.96  166.884   69.217   2.2730   67.707   2.7759 1.510597 3.587737 
1 1 1    3    7   36 o   35.472   1.3440  556.640   39.636  547.812   48.051  575.436   70.113   35.067   1.5432   35.878   2.2008 -0.8104439 2.687955 
1 1 1    3    7   37 o   47.155   1.9983  979.533   73.103  959.146   84.433  1040.57  146.100   46.330   2.0524   47.980   3.4293 -1.650463 3.996520 
1 1 1    3    7   38 o   72.359   1.8544  2333.74  117.485  2248.37  152.669  2457.71  183.973   70.808   2.4282   73.909   2.8033 -3.100845 3.708712 
1 1 1    3    7   39 f   40.695   1.9860  696.520   67.669  607.114   81.084  901.686  122.829   36.752   2.4847   44.638   3.0989 -7.885704 3.972023 
1 1 1    3    7   40 o   24.729   1.7106  275.872   37.551  275.409   52.468  276.358   53.765   24.712   2.3911   24.746   2.4469 -0.3348923E-01 3.421183 
1 1 1    3    7   41 o   49.150   1.7771  1094.27   77.449  1132.54  108.062  1053.85  111.057   50.065   2.4308   48.236   2.5929 1.828514 3.554180 
1 1 1    3    7   42 o   17.209   2.2906  153.006   29.802  170.637   35.164  108.059   56.146   19.473   2.0337   14.945   4.1050 4.527562 4.581186 
1 1 1    3    8    0 o   98.455   4.9368  4340.40  429.111   0.0000   0.0000  4340.40  429.111   98.455   4.9368   98.455   4.9368 -0.000000 0.000000 
1 1 1    3    8    1 o  135.516   3.1035  8166.98  373.423  8078.25  528.839  8255.22  527.365  134.781   4.4189  136.252   4.3590 -1.471359 6.207006 
1 1 1    3    8    2 o  314.654   9.4149 44267.87  2630.48   0.0000   0.0000 44267.87  2630.48  ?   ?   314.654   9.4149      ?      ? 
1 1 1    3    8    3 o  369.815   15.718 61820.93  5161.48   0.0000   0.0000 61820.93  5161.48  ?   ?   369.815   15.718      ?      ? 
1 1 1    3    8    4 o   87.232   3.1779  3384.06  246.054  3283.42  348.727  3483.83  347.224   85.938   4.5700   88.526   4.4173 -2.587929 6.355852 
1 1 1    3    8    5 o  285.384   8.6592 36540.76  2188.00 33406.09  3096.26 39667.50  3092.34  273.028   12.772  297.740   11.697 -24.71225 17.31841 
1 1 1    3    8    6 o  632.136   27.091 183912.00 15206.04   0.0000   0.0000 183912.00 15206.04  ?   ?   632.136   27.091      ?      ? 
1 1 1    3    8    7 o  158.588   4.2918 11133.22  571.378 11028.68  700.211 11341.55  988.476  157.521   5.0062  159.655   6.9726 -2.134125 8.583675 
1 1 1    3    8    8 o  138.405   3.7812  8403.30  441.005  8170.89  540.342  8866.98  763.215  135.602   4.4876  141.208   6.0870 -5.605774 7.562439 
1 1 1    3    8    9 o  270.902   8.1943 32798.07  1968.48 30905.37  2787.19 34681.73  2780.52  263.051   11.933  278.754   11.234 -15.70279 16.38860 
1 1 1    3    8   10 o  197.062   5.3477 17506.21  876.974 17947.27  1075.17 16629.49  1515.88  200.904   6.0270  193.219   8.8355 7.685730 10.69532 
1 1 1    3    8   11 o  275.304   7.1101 33574.38  1645.19 33090.55  2016.56 34537.40  2845.00  272.563   8.3322  278.046   11.523 -5.482697 14.22020 
1 1 1    3    8   12 o  181.705   4.7994 13982.40  747.993 12137.79  923.566 17498.97  1275.19  165.165   6.2974  198.245   7.2442 -33.07991 9.598722 
1 1 1    3    8   13 o   56.691   2.0590  1620.28   86.479  1846.58  102.526  1062.23  160.999   64.486   1.7905   48.895   3.7083 15.59142 4.117939 
1 1 1    3    8   14 o  384.901   8.1072 66269.60  2770.78 66022.60  3921.07 66515.94  3915.88  384.177   11.494  385.624   11.436 -1.447296 16.21446 
1 1 1    3    8   15 o   96.852   2.7753  4155.28  227.165  4217.05  387.194  4122.87  280.518   97.380   4.4779   96.323   3.2798 1.056923 5.550539 
1 1 1    3    8   16 o  182.276   4.7900 14739.18  733.937 15029.08  1266.19 14592.49  900.680  183.505   7.7708  181.048   5.6026 2.456863 9.579926 
1 1 1    3    8   17 o  135.841   3.4575  7782.52  401.026  9806.04  692.631  6762.11  491.854  148.400   5.2564  123.282   4.4932 25.11800 6.915039 
1 1 1    3    8   18 o   31.721   7.0728  446.163  213.051  400.441  385.521  466.267  255.634   31.659   11.098   31.783   8.7714 -0.1231842 14.14558 
1 1 1    3    8   19 o   73.159   2.5048  2374.53  162.443  2486.51  238.295  2277.31  222.026   74.764   3.5895   71.554   3.4945 3.210579 5.009609 
1 1 1    3    8   20 o   52.210   1.8030  1196.03   77.380  1171.49   92.768  1252.15  140.288   51.351   2.0345   53.069   2.9771 -1.717968 3.605917 
1 1 1    3    8   21 o   93.950   2.3257  3926.64  193.864  3920.43  279.630  3932.38  269.009   93.875   3.3547   94.025   3.2221 -0.1502609 4.651408 
1 1 1    3    8   22 o  133.597   2.7638  7994.40  321.784  8209.28  419.961  7688.86  500.774  135.824   3.4822  131.370   4.2930 4.454117 5.527688 
1 1 1    3    8   23 o  109.384   3.1446  5316.67  293.647  5268.81  367.041  5401.78  489.454  108.766   3.8005  110.003   5.0110 -1.236290 6.289153 
1 1 1    3    8   24 o   21.562   1.4841  209.854   27.489  146.873   38.331  276.544   39.443   18.176   2.3749   24.949   1.7805 -6.772089 2.968240 
1 1 1    3    8   25 o   58.374   1.9743  1495.96   93.954  1467.31  111.940  1564.26  172.829   57.459   2.1940   59.288   3.2829 -1.829479 3.948598 
1 1 1    3    8   26 o  181.510   4.8871 14820.79  746.515 14835.87  920.134 14791.74  1276.94  182.014   5.6933  181.007   7.9449 1.006683 9.774206 
1 1 1    3    8   27 o  131.090   2.7494  7651.10  315.403  7579.15  411.605  7753.44  490.890  130.396   3.5549  131.784   4.1950 -1.387680 5.498718 
1 1 1    3    8   28 o   49.282   1.7127  1077.93   74.611  1109.50  111.578  1052.39  100.346   49.929   2.5168   48.635   2.3236 1.293228 3.425392 
1 1 1    3    8   29 o   68.152   2.4517  2131.14  139.834  2260.22  174.219  1897.41  234.434   71.209   2.7553   65.094   4.0560 6.115135 4.903325 
1 1 1    3    8   30 o  124.473   4.1721  7019.43  460.914  7028.64  661.920  7010.77  642.189  124.515   5.9869  124.430   5.8123 0.8443451E-01 8.344202 
1 1 1    3    8   31 o   71.059   2.4187  2209.50  141.907  2404.40  257.218  2124.22  170.144   73.152   3.9600   68.966   2.7784 4.185196 4.837440 
1 1 1    3    8   32 o   50.053   2.1045  1125.52   89.997  1137.55  113.196  1104.85  148.378   50.473   2.5257   49.632   3.3669 0.8412056 4.208916 
1 1 1    3    8   33 o   53.805   1.7844  1293.21   85.062  1297.72  124.588  1289.27  116.419   53.882   2.6040   53.729   2.4403 0.1535568 3.568734 
1 1 1    3    8   34 o   96.592   2.2077  4189.44  186.408  4201.77  243.409  4171.96  289.879   96.856   2.8303   96.328   3.3890 0.5273285 4.415422 
1 1 1    3    8   35 o   60.625   1.7099  1653.44   90.638  1707.79  119.406  1579.56  139.227   61.848   2.1743   59.403   2.6396 2.445484 3.419754 
1 1 1    3    8   36 o   11.732   2.2632   63.013   22.571   62.822   26.575   63.506   42.756   11.608   2.6381   11.856   3.6781 -0.2480154 4.526362 
1 1 1    3    8   37 o   47.755   1.5796  1019.18   66.130  1011.86   86.748  1029.34  102.177   47.580   2.0533   47.930   2.4008 -0.3504143 3.159126 
1 1 1    3    8   38 o   61.833   1.6997  1692.75   92.201  1580.98  119.909  1854.43  144.214   59.401   2.2734   64.264   2.5273 -4.863190 3.399308 
1 1 1    3    8   39 f   56.222   1.8595  1427.30   92.512  1291.77  130.763  1563.11  130.902   53.505   2.7524   58.940   2.5012 -5.434509 3.719095 
1 1 1    3    8   40 o   16.195   1.9863  122.326   27.468   95.190   38.778  149.650   38.913   14.178   3.1608   18.211   2.4064 -4.032700 3.972590 
1 1 1    3    8   41 o   39.970   1.7220  723.174   61.032  761.651   85.997  684.128   86.631   41.065   2.3585   38.875   2.5097 2.189671 3.443933 
1 1 1    3    8   42 o   52.508   1.7946  1249.75   83.527  1235.40  114.532  1266.06  122.080   52.215   2.4703   52.800   2.6039 -0.5847893 3.589222 
1 1 1    3    9    0 o   51.084   3.5374  1175.59  158.689   0.0000   0.0000  1175.59  158.689   51.084   3.5374   51.084   3.5374 -0.000000 0.000000 
1 1 1    3    9    1 o  123.517   5.7747  6786.29  633.349   0.0000   0.0000  6786.29  633.349  ?   ?   123.517   5.7747      ?      ? 
1 1 1    3    9    2 o  178.160   5.5414 14140.97  876.535 13898.43  1239.31 14383.73  1239.90  176.626   7.9021  179.693   7.7709 -3.067368 11.08283 
1 1 1    3    9    3 o  309.129   9.2856 42820.27  2547.16 41065.80  3602.66 44573.89  3601.78  302.739   13.402  315.520   12.856 -12.78110 18.57123 
1 1 1    3    9    4 o  357.762   15.117 57443.31  4802.25   0.0000   0.0000 57443.31  4802.25  ?   ?   357.762   15.117      ?      ? 
1 1 1    3    9    5 o   36.299   2.0808  588.058   65.772  570.319  102.869  600.325   85.541   35.833   3.2331   36.766   2.6202 -0.9335098 4.161561 
1 1 1    3    9    6 o  456.634   13.687 94207.78  5539.62 87839.96  7834.75 100573.80  7833.65  440.931   20.011  472.337   18.678 -31.40656 27.37343 
1 1 1    3    9    7 o  124.021   5.7472  6838.49  632.901  6838.49  632.901   0.0000   0.0000  124.021   5.7472  ?   ?       ?      ? 
1 1 1    3    9    8 o  115.163   3.3337  5889.22  321.201  5880.32  393.018  5907.11  557.392  115.050   3.8471  115.276   5.4455 -0.2259369 6.667356 
1 1 1    3    9    9 o  224.936   6.8685 22578.42  1369.67 21136.47  1938.22 24016.78  1935.80  217.725   10.026  232.147   9.3910 -14.42213 13.73696 
1 1 1    3    9   10 o  456.710   19.322 94281.98  7835.89 94281.98  7835.89   0.0000   0.0000  456.710   19.322  ?   ?       ?      ? 
1 1 1    3    9   11 o  246.023   7.3781 26953.31  1611.79 26953.31  1611.79   0.0000   0.0000  246.023   7.3781  ?   ?       ?      ? 
1 1 1    3    9   13 o  254.581   6.7265 29282.90  1419.75 27891.70  2472.65 29967.14  1734.09  249.772   11.149  259.389   7.5290 -9.617615 13.45304 
1 1 1    3    9   14 o  186.657   4.1505 15512.82  687.803 15225.94  974.276 15797.84  971.131  184.931   5.9332  188.383   5.8056 -3.452240 8.301080 
1 1 1    3    9   15 o   95.484   2.7319  4035.96  220.773  4108.88  375.448  3997.42  272.950   96.123   4.3988   94.846   3.2410 1.277054 5.463868 
1 1 1    3    9   16 o  250.479   6.5609 28437.13  1368.41 27093.20  2362.52 29115.64  1678.67  245.579   10.834  255.380   7.4028 -9.800446 13.12181 
1 1 1    3    9   17 o  212.892   4.5474 20224.42  859.280 19632.12  1217.72 20811.85  1212.71  209.769   6.5376  216.014   6.3225 -6.244934 9.094757 
1 1 1    3    9   18 o  150.811   3.3551 10130.60  449.199  9974.76  638.359 10283.45  632.212  149.657   4.8038  151.966   4.6852 -2.309662 6.710268 
1 1 1    3    9   19 o  149.053   3.0272  9916.37  393.328 10020.86  511.311  9764.90  615.591  150.060   3.8374  148.046   4.6829 2.013977 6.054318 
1 1 1    3    9   20 o   80.361   1.8825  2849.91  133.105  2726.81  175.175  3018.06  204.741   78.328   2.5187   82.394   2.7985 -4.066422 3.765009 
1 1 1    3    9   21 o  155.488   4.2357 10871.76  553.702 11015.90  683.701 10597.04  943.883  157.166   4.8992  153.809   6.9111 3.356934 8.471464 
1 1 1    3    9   22 o   78.519   1.8728  2750.22  128.899  2800.25  170.106  2682.75  197.537   79.370   2.4137   77.668   2.8643 1.702301 3.745665 
1 1 1    3    9   23 o  100.375   2.2246  4516.67  194.870  4682.10  255.833  4288.02  300.762  102.603   2.8081   98.146   3.4512 4.456825 4.449246 
1 1 1    3    9   24 o  140.906   3.6315  8863.66  399.715  8860.65  465.500  8872.13  779.914  141.055   3.7166  140.756   6.2401 0.2995758 7.263086 
1 1 1    3    9   25 o   97.046   2.3888  4185.01  205.654  4380.50  298.764  4008.97  283.514   99.195   3.3920   94.897   3.3646 4.297691 4.777675 
1 1 1    3    9   26 o   63.282   1.6964  1784.03   94.524  1805.85  126.204  1756.15  142.656   63.731   2.2302   62.834   2.5569 0.8973427 3.392837 
1 1 1    3    9   27 o  154.738   3.1654 10674.91  428.344 10531.25  557.596 10881.76  669.066  153.561   4.0893  155.914   4.8328 -2.352844 6.330776 
1 1 1    3    9   28 o   95.053   4.7214  4053.01  398.496   0.0000   0.0000  4053.01  398.496  ?   ?    95.053   4.7214      ?      ? 
1 1 1    3    9   29 f  108.774   3.7499  5332.75  362.020  5307.52  519.175  5356.63  505.064  108.497   5.3890  109.050   5.2160 -0.5536270 7.499859 
1 1 1    3    9   30 o   18.427   2.2100  171.680   30.324  192.988   36.023  119.864   56.175   20.822   1.9483   16.032   3.9675 4.789875 4.420090 
1 1 1    3    9   31 o  105.333   2.3433  4963.77  216.141  4930.53  282.729  5010.52  335.286  104.986   3.0329  105.680   3.5730 -0.6940536 4.686687 
1 1 1    3    9   32 o   35.000   1.9977  551.970   60.248  565.564   77.005  530.516   96.739   35.593   2.4365   34.407   3.1664 1.185822 3.995362 
1 1 1    3    9   33 o   67.901   1.9656  2061.86  118.410  2111.13  171.794  2017.28  163.434   68.665   2.8176   67.137   2.7415 1.528587 3.931300 
1 1 1    3    9   34 o   38.075   2.4327  648.106   82.247  648.106   82.247   0.0000   0.0000   38.075   2.4327  ?   ?       ?      ? 
1 1 1    3    9   35 o   19.996   2.0259  181.780   34.988  190.853   45.235  168.269   55.200   20.653   2.4667   19.340   3.2144 1.312746 4.051740 
1 1 1    3    9   36 o   86.269   2.2791  3354.76  174.514  3407.21  251.139  3305.79  242.678   86.907   3.2544   85.630   3.1917 1.277382 4.558278 
1 1 1    3    9   37 o   76.581   1.9278  2617.30  129.423  2523.46  168.751  2751.35  201.683   74.990   2.5343   78.172   2.9056 -3.182549 3.855509 
1 1 1    3    9   38 o   29.558   1.6537  391.942   43.393  381.960   61.261  401.994   61.473   29.177   2.3646   29.939   2.3124 -0.7622700 3.307375 
1 1 1    3    9   39 o   34.749   1.6810  542.860   51.690  484.355   71.824  605.721   74.449   32.790   2.4668   36.707   2.2842 -3.916580 3.361930 
1 1 1    3    9   40 o   21.184   2.6084  206.383   47.678  175.829   63.274  246.517   72.519   19.201   3.8453   23.167   3.5254 -3.965611 5.216780 
1 1 1    3    9   41 o   60.270   1.7375  1635.84   90.887  1609.39  116.418  1677.14  145.441   59.761   2.1939   60.778   2.6950 -1.016987 3.475040 
1 1 1    3   10    0 o   75.401   4.1949  2548.49  278.870   0.0000   0.0000  2548.49  278.870   75.401   4.1949   75.401   4.1949 -0.000000 0.000000 
1 1 1    3   10    1 o  155.525   4.9268 10765.60  680.007 10350.33  961.174 11181.73  962.176  152.515   7.0975  158.535   6.8351 -6.020020 9.853590 
1 1 1    3   10    2 o   97.216   3.4419  4207.89  296.370  4542.62  418.634  3871.57  419.629  101.103   4.6632   93.329   5.0636 7.773964 6.883735 
1 1 1    3   10    3 o  286.610   8.5834 36588.55  2184.41 36588.55  2184.41   0.0000   0.0000  286.610   8.5834  ?   ?       ?      ? 
1 1 1    3   10    4 o  212.968   9.2049 20210.64  1740.67   0.0000   0.0000 20210.64  1740.67  ?   ?   212.968   9.2049      ?      ? 
1 1 1    3   10    5 o  649.121   19.633 193460.09 11289.66 208214.59 15967.35 178710.59 15964.63  674.713   26.652  623.528   28.835 51.18481 39.26542 
1 1 1    3   10    6 o  392.832   11.716 69323.46  4084.45 71980.06  5777.68 66669.42  5774.89  400.443   16.249  385.221   16.883 15.22275 23.43215 
1 1 1    3   10    7 o  399.143   11.921 71600.61  4222.97 69113.25  5973.08 74086.46  5971.27  392.126   17.155  406.160   16.557 -14.03357 23.84173 
1 1 1    3   10    8 o  234.382   10.050 24499.67  2091.60   0.0000   0.0000 24499.67  2091.60  ?   ?   234.382   10.050      ?      ? 
1 1 1    3   10    9 o  394.185   16.673 69977.63  5835.85 69977.63  5835.85   0.0000   0.0000  394.185   16.673  ?   ?       ?      ? 
1 1 1    3   10   10 o  274.295   11.691 33659.25  2847.45 33659.25  2847.45   0.0000   0.0000  274.295   11.691  ?   ?       ?      ? 
1 1 1    3   10   11 o  178.432   5.5815 14210.24  881.953 13025.42  1248.05 15392.10  1246.49  170.963   8.2214  185.902   7.5513 -14.93837 11.16301 
1 1 1    3   10   12 f  208.118   9.0072 19319.01  1664.50   0.0000   0.0000 19319.01  1664.50  ?   ?   208.118   9.0072      ?      ? 
1 1 1    3   10   13 o  346.438   8.8160 53104.62  2575.39 51346.90  3155.53 56611.17  4456.94  338.601   10.495  354.275   14.168 -15.67334 17.63200 
1 1 1    3   10   14 o   54.788   2.0672  1290.22   90.516  1433.17  174.634  1237.70  105.844   56.787   3.4633   52.788   2.2581 3.999069 4.134439 
1 1 1    3   10   15 o  214.492   4.5483 20509.39  866.259 20571.60  1226.95 20447.55  1223.21  214.816   6.4324  214.167   6.4323 0.6486359 9.096688 
1 1 1    3   10   16 o  251.927   6.4371 28245.06  1363.94 29061.48  2354.36 27832.64  1673.34  254.282   10.427  249.573   7.5510 4.708801 12.87423 
1 1 1    3   10   17 o  117.730   2.6797  6164.55  280.120  6231.30  397.425  6098.64  394.888  118.364   3.7814  117.096   3.7979 1.267700 5.359400 
1 1 1    3   10   18 o  135.400   2.7717  8215.89  326.202  8453.16  423.720  7870.64  511.111  137.853   3.4616  132.947   4.3296 4.906219 5.543316 
1 1 1    3   10   19 o   39.210   1.3734  682.782   47.429  681.274   63.146  684.735   71.842   39.162   1.8159   39.258   2.0609 -0.9626770E-01 2.746813 
1 1 1    3   10   20 o  177.717   3.5037 14207.20  540.323 14703.19  700.920 13480.79  848.251  181.666   4.3452  173.769   5.4975 7.896576 7.007385 
1 1 1    3   10   21 o   82.989   2.4055  3083.40  158.291  3106.77  186.283  3022.68  300.243   83.601   2.5094   82.378   4.1047 1.223419 4.810982 
1 1 1    3   10   22 o   18.993   1.7014  154.862   28.136  120.927   36.386  205.328   44.372   16.493   2.4846   21.493   2.3251 -4.999962 3.402815 
1 1 1    3   10   23 o  244.741   6.4761 27012.99  1332.50 26806.11  1637.64 27418.28  2292.16  244.107   7.5553  245.376   10.520 -1.269119 12.95223 
1 1 1    3   10   24 o  216.487   4.2943 21055.62  808.588 21389.71  1048.06 20564.35  1270.92  218.799   5.3946  214.175   6.6829 4.624893 8.588513 
1 1 1    3   10   25 o   85.708   1.9969  3242.23  150.632  3084.29  198.289  3457.75  231.627   83.269   2.6818   88.147   2.9593 -4.878906 3.993740 
1 1 1    3   10   26 f  132.364   3.6822  7811.79  406.643  7941.95  711.314  7748.59  495.618  132.990   6.0236  131.738   4.2369 1.252319 7.364488 
1 1 1    3   10   27 o  100.237   3.4418  4481.21  306.336   0.0000   0.0000  4481.21  306.336  ?   ?   100.237   3.4418      ?      ? 
1 1 1    3   10   28 o  117.100   3.5135  6322.69  341.676  6647.86  421.592  5700.35  583.246  121.885   3.8954  112.314   5.8483 9.571327 7.026909 
1 1 1    3   10   29 o   18.578   2.3209  160.257   36.358  173.930   47.425  140.766   56.624   19.752   2.7041   17.405   3.7728 2.346878 4.641747 
1 1 1    3   10   30 o   53.222   2.0104  1304.59   85.598  1361.38  102.336  1172.33  156.185   55.284   2.0847   51.159   3.4382 4.125046 4.020823 
1 1 1    3   10   31 o   42.528   1.9583  828.862   65.371  853.911   76.965  763.994  123.856   43.780   1.9798   41.275   3.3794 2.505253 3.916687 
1 1 1    3   10   32 o   45.633   1.5418  930.691   62.041  946.300   83.402  911.352   92.832   46.075   2.0386   45.190   2.3135 0.8848381 3.083502 
1 1 1    3   10   33 o   41.214   1.8258  757.496   59.001  755.113   68.814  764.109  114.644   41.162   1.8828   41.266   3.1287 -0.1048965 3.651554 
1 1 1    3   10   34 o  116.521   4.0280  6261.72  416.610  6182.35  594.351  6338.39  584.131  115.728   5.7839  117.314   5.6076 -1.586075 8.055940 
1 1 1    3   10   35 o   69.489   1.9991  2166.98  123.302  2221.94  177.374  2115.58  171.525   70.337   2.8400   68.640   2.8143 1.697006 3.998201 
1 1 1    3   10   36 o   14.634   2.3358  101.634   23.369   90.253   58.031  103.837   25.530   14.016   4.2744   15.252   1.8852 -1.236019 4.671659 
1 1 1    3   10   37 o   38.862   2.1037  692.000   67.631  648.027  117.554  713.756   82.685   37.813   3.5012   39.911   2.3332 -2.098583 4.207355 
1 1 1    3   10   38 o   20.571   2.1315  191.956   37.772  188.327   60.980  194.215   48.113   20.367   3.3720   20.775   2.6082 -0.4084873 4.262939 
1 1 1    3   10   39 o   18.117   1.6952  152.022   25.612  161.005   31.807  135.458   43.193   18.952   1.8901   17.283   2.8146 1.669029 3.390310 
1 1 1    3   10   40 o   16.181   2.4131  114.318   30.906  100.587   36.262  150.777   59.088   14.633   2.8934   17.729   3.8626 -3.096515 4.826152 
1 1 1    3   10   41 o   45.647   1.6214  934.990   64.543  910.982   83.285  971.088  102.123   44.983   2.0851   46.310   2.4835 -1.326447 3.242754 
1 1 1    3   11    0 o  100.475   5.0111  4517.73  444.535   0.0000   0.0000  4517.73  444.535  100.475   5.0111  100.475   5.0111 -0.000000 0.000000 
1 1 1    3   11    1 o  403.480   12.071 73235.24  4317.89 77897.52  6106.14 68572.13  6106.69  416.495   16.511  390.465   17.613 26.02957 24.14200 
1 1 1    3   11    2 o   99.593   3.0610  4451.38  253.394  4536.25  309.763  4279.74  440.545  101.056   3.4521   98.129   5.0560 2.926758 6.122088 
1 1 1    3   11    3 o  298.652   12.669 39865.07  3359.69 39865.07  3359.69   0.0000   0.0000  298.652   12.669  ?   ?       ?      ? 
1 1 1    3   11    4 o  202.249   6.2049 18222.68  1113.94 17657.24  1573.95 18790.14  1576.76  199.096   8.9031  205.403   8.6452 -6.307266 12.40985 
1 1 1    3   11    5 o   61.817   2.6613  1701.24  145.686  1835.49  205.324  1565.12  206.746   64.280   3.5973   59.354   3.9228 4.925892 5.322510 
1 1 1    3   11    6 o  230.618   6.0022 23509.49  1162.76 23142.46  1423.89 24244.16  2014.50  228.055   7.0316  233.182   9.7294 -5.126434 12.00437 
1 1 1    3   11    7 o  459.221   19.434 95431.36  7924.51 95431.36  7924.51   0.0000   0.0000  459.221   19.434  ?   ?       ?      ? 
1 1 1    3   11    8 o  293.073   8.8131 38297.41  2293.44 38297.41  2293.44   0.0000   0.0000  293.073   8.8131  ?   ?       ?      ? 
1 1 1    3   11    9 o  397.602   16.844 71307.59  5946.73 71307.59  5946.73   0.0000   0.0000  397.602   16.844  ?   ?       ?      ? 
1 1 1    3   11   10 o  487.744   20.718 108092.70  8972.92 108092.70  8972.92   0.0000   0.0000  487.744   20.718  ?   ?       ?      ? 
1 1 1    3   11   11 o  217.236   6.7028 21135.07  1286.67 18759.25  1820.07 23508.60  1819.19  204.925   10.002  229.547   8.9253 -24.62219 13.40561 
1 1 1    3   11   12 o  172.936   5.4130 13341.89  831.207 13328.06  1176.57 13355.66  1174.44  172.846   7.6661  173.027   7.6442 -0.1812439 10.82604 
1 1 1    3   11   13 o  223.390   9.6497 22332.20  1914.09   0.0000   0.0000 22332.20  1914.09  ?   ?   223.390   9.6497      ?      ? 
1 1 1    3   11   14 o  234.024   7.1341 24566.12  1481.95 25352.96  2099.09 23784.22  2092.50  237.795   9.9413  230.253   10.235 7.541779 14.26811 
1 1 1    3   11   15 o  234.306   6.2408 24575.19  1219.67 24629.19  2126.89 24548.72  1488.79  234.145   10.230  234.467   7.1510 -0.3215485 12.48155 
1 1 1    3   11   16 o  274.789   7.0616 33835.77  1628.88 33626.85  1998.73 34248.94  2810.73  274.071   8.2131  275.507   11.489 -1.436066 14.12312 
1 1 1    3   11   17 o  233.037   6.1281 24754.48  1188.24 25473.62  1459.06 23338.25  2047.57  238.641   6.8856  227.433   10.139 11.20793 12.25615 
1 1 1    3   11   18 o  203.375   5.3593 18496.67  915.934 18413.68  1125.47 18659.42  1576.17  203.006   6.2437  203.744   8.7123 -0.7382355 10.71855 
1 1 1    3   11   19 o   79.835   2.2998  2843.20  145.341  2853.03  170.684  2817.25  277.199   80.122   2.3992   79.548   3.9244 0.5733948 4.599679 
1 1 1    3   11   20 o  104.195   2.8709  4943.97  232.379  5066.64  271.557  4608.45  449.109  106.745   2.8650  101.645   4.9760 5.099602 5.741864 
1 1 1    3   11   21 o  205.827   5.4264 18953.92  940.095 18753.51  1155.60 19346.09  1616.55  204.632   6.3599  207.023   8.7940 -2.391006 10.85275 
1 1 1    3   11   22 o  109.796   3.0623  5265.08  287.582  4987.71  357.042  5777.40  485.241  105.817   3.7999  113.775   4.8032 -7.957397 6.124526 
1 1 1    3   11   23 o  159.697   3.5190 11382.37  498.978 11495.52  709.604 11271.70  701.786  160.481   4.9797  158.912   4.9735 1.568893 7.037998 
1 1 1    3   11   24 o  101.192   2.4300  4556.74  218.240  4760.66  312.485  4362.56  304.930  103.403   3.4034   98.980   3.4695 4.423355 4.860081 
1 1 1    3   11   25 o  109.171   3.1505  5262.59  288.614  5503.63  502.608  5144.01  352.531  110.916   5.1033  107.425   3.6958 3.491287 6.300965 
1 1 1    3   11   26 o  123.591   3.9688  6820.08  435.541   0.0000   0.0000  6820.08  435.541  ?   ?   123.591   3.9688      ?      ? 
1 1 1    3   11   27 o   85.545   2.0148  3270.42  151.009  3318.25  198.853  3205.28  232.098   86.314   2.5946   84.777   3.0833 1.537704 4.029677 
1 1 1    3   11   28 o   75.731   2.5322  2679.06  146.013  2800.70  169.964  2336.41  285.271   79.301   2.4138   72.161   4.4521 7.140022 5.064367 
1 1 1    3   11   29 o  106.046   3.2526  5156.79  287.648  5353.00  354.937  4781.33  490.996  109.313   3.6567  102.779   5.3801 6.534821 6.505156 
1 1 1    3   11   30 o   42.812   2.0852  878.086   67.937  944.673   79.801  702.745  129.495   46.057   1.9513   39.567   3.6858 6.489498 4.170480 
1 1 1    3   11   31 o   34.575   1.9111  547.337   52.154  563.869   61.602  505.496   98.000   35.575   1.9501   33.575   3.2872 2.000290 3.822153 
1 1 1    3   11   32 f   46.495   1.9598  951.809   77.694  913.452   96.301  1023.33  131.495   45.222   2.3982   47.768   3.1002 -2.546059 3.919509 
1 1 1    3   11   33 o   37.610   1.8233  622.356   56.310  606.024   67.383  660.164  102.522   36.857   2.0590   38.363   3.0097 -1.505917 3.646614 
1 1 1    3   11   34 f  105.892   2.3920  5088.62  220.522  5275.54  288.213  4824.66  342.494  108.415   2.9939  103.369   3.7315 5.046066 4.784069 
1 1 1    3   11   35 o   26.301   1.7419  311.778   40.422  286.808   58.965  333.915   55.520   25.286   2.6262   27.317   2.2889 -2.031412 3.483719 
1 1 1    3   11   36 o   51.986   2.3855  1284.31   99.520  1066.66  175.947  1386.70  120.679   48.356   4.0977   55.616   2.4437 -7.260029 4.771045 
1 1 1    3   11   37 o   22.057   2.3189  239.652   33.854  198.351   75.057  250.200   37.931   20.445   4.2722   23.669   1.8048 -3.224169 4.637746 
1 1 1    3   11   38 o   60.291   1.9491  1650.00  103.667  1459.83  148.239  1832.01  145.029   56.804   2.9390   63.778   2.5610 -6.973965 3.898235 
1 1 1    3   11   39 o   38.020   1.7558  655.043   59.061  601.562   84.424  706.305   82.654   36.461   2.6076   39.578   2.3519 -3.116539 3.511609 
1 1 1    3   11   40 o   44.243   1.8122  889.074   70.941  853.675  103.447  920.502   97.471   43.365   2.6865   45.120   2.4329 -1.754704 3.624423 
1 1 1    3   11   41 o   18.042   2.6597  152.818   40.756  133.795   52.835  180.770   64.045   16.687   3.6661   19.397   3.8542 -2.710836 5.319319 
1 1 1    3   12    0 o  115.223   5.5353  5939.00  563.348   0.0000   0.0000  5939.00  563.348  115.223   5.5353  115.223   5.5353 -0.000000 0.000000 
1 1 1    3   12    1 o  441.373   13.187 87848.01  5167.40 86069.55  7308.06 89626.23  7307.57  436.835   18.841  445.911   18.456 -9.075623 26.37429 
1 1 1    3   12    2 o  220.748   9.5228 21724.74  1866.59 21724.74  1866.59   0.0000   0.0000  220.748   9.5228  ?   ?       ?      ? 
1 1 1    3   12    3 f  192.215   8.3966 16459.13  1433.09   0.0000   0.0000 16459.13  1433.09  ?   ?   192.215   8.3966      ?      ? 
1 1 1    3   12    4 o  145.158   4.6642  9379.98  600.799  9756.38  849.039  9002.47  850.279  148.083   6.4571  142.233   6.7325 5.849564 9.328475 
1 1 1    3   12    5 o  179.729   4.8184 14328.58  725.333 14231.44  887.416 14524.08  1258.96  178.888   5.5868  180.569   7.8521 -1.681534 9.636746 
1 1 1    3   12    6 o  124.743   5.8084  6921.56  643.365  6921.56  643.365   0.0000   0.0000  124.743   5.8084  ?   ?       ?      ? 
1 1 1    3   12    7 o  276.566   8.3160 34091.05  2042.19 34091.05  2042.19   0.0000   0.0000  276.566   8.3160  ?   ?       ?      ? 
1 1 1    3   12    8 f  491.999   14.825 110097.10  6473.06 114183.20  9150.79 106004.80  9157.80  501.364   20.555  482.634   21.369 18.72961 29.65056 
1 1 1    3   12    9 o  121.413   5.7243  6556.93  617.125  6556.93  617.125   0.0000   0.0000  121.413   5.7243  ?   ?       ?      ? 
1 1 1    3   12   10 o  295.400   12.597 39200.83  3304.16   0.0000   0.0000 39200.83  3304.16  ?   ?   295.400   12.597      ?      ? 
1 1 1    3   12   11 o  351.527   14.984 55889.98  4676.95   0.0000   0.0000 55889.98  4676.95  ?   ?   351.527   14.984      ?      ? 
1 1 1    3   12   12 o  434.426   13.181 86468.68  5075.87 80766.24  7176.74 92176.28  7179.99  419.639   19.260  449.212   18.001 -29.57315 26.36259 
1 1 1    3   12   13 o  208.714   6.4386 19526.01  1191.29 20806.60  1684.98 18246.15  1684.49  215.622   8.8007  201.806   9.4005 13.81540 12.87714 
1 1 1    3   12   14 o   61.952   2.6566  1702.09  145.841  1863.69  211.914  1556.67  201.019   64.740   3.6864   59.164   3.8264 5.575874 5.313291 
1 1 1    3   12   15 o  135.844   4.4467  8241.47  535.756  7824.18  760.178  8653.31  755.192  132.404   6.4659  139.283   6.1063 -6.878281 8.893487 
1 1 1    3   12   16 o  100.300   3.2036  4592.08  261.814  4194.68  465.366  4776.12  316.685   96.977   5.4043  103.622   3.4418 -6.644890 6.407232 
1 1 1    3   12   17 o   66.829   1.8190  1985.16  107.929  1969.38  153.379  2000.64  151.901   66.565   2.5950   67.093   2.5498 -0.5275192 3.638023 
1 1 1    3   12   18 o  217.977   4.3137 21109.20  821.048 20565.33  1062.12 21916.80  1294.28  214.628   5.5731  221.326   6.5858 -6.697754 8.627443 
1 1 1    3   12   19 o  112.869   3.1887  5613.19  305.028  5891.42  520.717  5467.84  376.361  114.914   5.1032  110.824   3.8246 4.089790 6.377323 
1 1 1    3   12   20 o  108.952   3.6395  5284.95  352.098  5284.95  352.098   0.0000   0.0000  108.952   3.6395  ?   ?       ?      ? 
1 1 1    3   12   21 o   44.218   1.6951  869.748   59.815  870.487   70.550  867.859  112.807   44.264   1.7950   44.172   2.8761 0.9187317E-01 3.390292 
1 1 1    3   12   22 f   77.027   2.2384  2568.87  139.055  2475.57  163.760  2810.02  263.278   74.622   2.4715   79.433   3.7327 -4.811676 4.476772 
1 1 1    3   12   23 o  131.729   4.1646  7766.57  486.940  8048.67  691.430  7489.00  685.877  134.117   5.8060  129.341   5.9721 4.776245 8.329187 
1 1 1    3   12   24 o  157.697   4.9287 11192.88  690.078 11101.64  979.762 11282.71  972.118  157.042   7.0262  158.352   6.9137 -1.310028 9.857309 
1 1 1    3   12   25 o  102.822   2.5045  4715.54  228.535  4642.66  327.211  4784.95  319.327  102.038   3.6115  103.607   3.4711 -1.568947 5.009080 
1 1 1    3   12   26 o   73.377   2.0307  2398.44  131.913  2398.22  194.219  2398.63  179.729   73.364   2.9814   73.390   2.7580 -0.2539063E-01 4.061463 
1 1 1    3   12   27 o  126.828   3.4344  7222.82  336.422  7215.85  389.534  7243.28  667.385  127.091   3.4518  126.566   5.9385 0.5255280 6.868803 
1 1 1    3   12   28 o   85.114   2.6334  3297.45  172.604  3355.68  200.475  3130.59  339.343   86.766   2.6021   83.461   4.5790 3.305885 5.266710 
1 1 1    3   12   29 o   73.717   2.4536  2497.45  138.974  2564.47  161.649  2307.56  272.100   75.836   2.4006   71.598   4.2800 4.237503 4.907228 
1 1 1    3   12   30 o   66.876   2.3627  2078.00  121.143  2156.65  141.205  1858.67  235.791   69.535   2.2870   64.217   4.1352 5.318382 4.725439 
1 1 1    3   12   31 o  109.549   3.3006  5554.96  302.865  5818.71  376.558  5071.75  509.678  113.719   3.7292  105.380   5.4470 8.339653 6.601225 
1 1 1    3   12   32 f   43.455   1.7804  806.302   64.415  742.275   77.220  952.788  116.800   40.788   2.1321   46.122   2.8520 -5.333736 3.560884 
1 1 1    3   12   33 o   45.031   1.6834  901.038   67.113  985.619   99.493  830.420   90.910   46.958   2.3862   43.104   2.3753 3.854008 3.366839 
1 1 1    3   12   34 o   39.283   1.5268  686.747   52.880  666.487   70.267  713.206   80.300   38.631   2.0485   39.936   2.2645 -1.304867 3.053541 
1 1 1    3   12   35 o   48.986   2.1555  1054.02   87.328  1153.45  157.904  1010.21  104.816   50.495   3.5218   47.477   2.4863 3.017326 4.311004 
1 1 1    3   12   36 o   48.567   1.7731  1058.05   76.423  1066.03  110.123  1050.64  106.143   48.736   2.5448   48.398   2.4699 0.3379250 3.546284 
1 1 1    3   12   37 o   36.704   1.7647  614.305   56.629  514.224   82.441  703.713   77.921   33.784   2.7482   39.623   2.2147 -5.838627 3.529494 
1 1 1    3   12   38 o   30.087   1.7734  410.656   47.024  385.163   69.522  432.155   63.843   29.187   2.6826   30.987   2.3203 -1.799742 3.546847 
1 1 1    3   12   39 o   42.461   1.5327  809.616   57.728  779.583   79.488  843.137   83.976   41.634   2.1502   43.288   2.1847 -1.654770 3.065357 
1 1 1    3   12   40 o   55.022   2.3851  1406.94  109.946  1440.26  135.906  1343.84  187.036   56.307   2.7182   53.736   3.9199 2.570755 4.770133 
1 1 1    3   13    1 o  304.402   9.1533 41536.27  2473.07 40187.20  3497.67 42885.00  3497.22  299.412   13.156  309.393   12.730 -9.981445 18.30665 
1 1 1    3   13    2 o  266.786   11.391 31830.07  2698.39   0.0000   0.0000 31830.07  2698.39  ?   ?   266.786   11.391      ?      ? 
1 1 1    3   13    3 o  100.310   3.5634  4493.82  315.167  3879.39  445.381  5110.09  446.047   93.401   5.3703  107.218   4.6852 -13.81714 7.126757 
1 1 1    3   13    4 o  190.391   5.9267 16125.18  1001.95 16125.18  1001.95   0.0000   0.0000  190.391   5.9267  ?   ?       ?      ? 
1 1 1    3   13    6 o  208.469   6.3806 19387.05  1180.34 18538.88  1666.23 20241.40  1672.29  203.872   9.2043  213.066   8.8392 -9.194061 12.76130 
1 1 1    3   13    7 o  214.143   6.5361 20464.16  1242.56 19925.84  1753.66 21006.91  1760.85  211.303   9.3466  216.984   9.1392 -5.680984 13.07230 
1 1 1    3   13    8 f  252.910   7.6494 28646.93  1717.60 28068.49  2424.96 29229.29  2433.17  250.329   10.910  255.491   10.725 -5.161560 15.29876 
1 1 1    3   13    9 o  418.227   11.060 79954.21  3848.02 81360.39  4711.66 77137.62  6668.30  425.324   12.476  411.129   18.266 14.19519 22.12025 
1 1 1    3   13   10 o  281.729   12.019 35674.38  3006.76 35674.38  3006.76   0.0000   0.0000  281.729   12.019  ?   ?       ?      ? 
1 1 1    3   13   11 o   66.089   2.7247  1940.56  159.796  1905.03  221.338  1979.23  230.939   65.459   3.8081   66.719   3.8982 -1.260414 5.449499 
1 1 1    3   13   12 o   74.970   2.5330  2491.41  158.853  2476.76  194.135  2521.09  276.338   74.655   2.9286   75.285   4.1338 -0.6300812 5.066027 
1 1 1    3   13   13 o  166.314   5.2598 12372.50  775.407 13217.23  1097.09 11529.30  1096.09  172.029   7.1822  160.600   7.6863 11.42892 10.51966 
1 1 1    3   13   14 o  181.437   4.8279 14539.83  737.339 14195.69  903.353 15226.73  1276.26  178.427   5.7018  184.447   7.7926 -6.020554 9.655811 
1 1 1    3   13   15 o   65.484   2.7527  1920.83  158.902  2147.11  222.142  1683.73  227.393   69.471   3.6012   61.498   4.1642 7.972942 5.505383 
1 1 1    3   13   16 o   84.328   2.7581  3183.40  194.721  3221.00  239.253  3109.63  335.125   85.106   3.1660   83.551   4.5172 1.555344 5.516231 
1 1 1    3   13   17 o  199.175   5.2583 17656.74  875.615 18176.53  1529.84 17403.50  1067.82  201.017   8.5709  197.332   6.0942 3.685013 10.51663 
1 1 1    3   13   18 o  234.019   6.0748 24575.51  1194.13 24419.45  1466.30 24882.85  2057.68  233.433   7.0742  234.604   9.8777 -1.171158 12.14962 
1 1 1    3   13   19 o   90.095   2.5962  3767.59  180.529  3942.21  211.538  3299.51  346.346   94.167   2.5299   86.022   4.5343 8.144966 5.192355 
1 1 1    3   13   20 o   23.625   2.9196  236.287   58.158  173.159   72.844  347.275   96.587   19.329   4.3494   27.921   3.8959 -8.592205 5.839158 
1 1 1    3   13   21 o   55.636   1.6952  1375.87   83.737  1406.12  119.117  1346.31  117.739   56.241   2.3853   55.031   2.4095 1.209835 3.390455 
1 1 1    3   13   22 o  150.614   3.3388 10121.65  446.469 10336.01  632.976  9909.40  629.842  152.207   4.6835  149.021   4.7599 3.186218 6.677699 
1 1 1    3   13   23 o  250.871   6.5716 28419.38  1386.59 28046.11  1702.91 29153.71  2388.52  249.346   7.6914  252.396   10.658 -3.049500 13.14317 
1 1 1    3   13   24 o   18.834   1.4801  157.811   24.734  153.533   35.343  161.918   34.627   18.583   2.1419   19.085   2.0433 -0.5019226 2.960243 
1 1 1    3   13   25 o   34.435   1.5013  526.926   45.884  542.927   66.060  512.011   63.778   34.940   2.1293   33.931   2.1169 1.009033 3.002515 
1 1 1    3   13   26 o  138.369   2.8816  8567.46  348.156  8544.60  452.790  8600.53  544.544  138.249   3.6885  138.489   4.4282 -0.2405396 5.763199 
1 1 1    3   13   27 o   71.455   2.4823  2395.57  133.678  2509.26  154.969  2065.01  264.253   75.067   2.3249   67.842   4.3867 7.225143 4.964683 
1 1 1    3   13   28 o   49.675   1.9566  1076.07   76.417  1047.92   88.768  1156.64  150.176   48.510   2.0608   50.841   3.3266 -2.330940 3.913260 
1 1 1    3   13   29 o   98.575   2.8741  4344.03  251.567  4344.03  251.567   0.0000   0.0000   98.575   2.8741  ?   ?       ?      ? 
1 1 1    3   13   30 o   23.991   1.8066  274.129   34.885  304.837   42.794  213.306   60.227   26.162   1.8422   21.821   3.1084 4.341164 3.613284 
1 1 1    3   13   31 o   87.208   2.0659  3404.08  157.994  3386.56  207.545  3428.22  243.646   87.002   2.6866   87.414   3.1390 -0.4112701 4.131718 
1 1 1    3   13   32 o   82.239   2.0032  3044.04  144.173  3115.22  189.843  2947.05  221.607   83.449   2.5621   81.029   3.0800 2.419716 4.006345 
1 1 1    3   13   33 o   38.938   2.3054  682.213   79.109  679.739  119.243  684.157  105.727   38.843   3.4573   39.032   3.0506 -0.1888962 4.610703 
1 1 1    3   13   34 o   84.105   2.7845  3194.49  193.412  3267.12  344.829  3161.15  233.621   84.449   4.5986   83.761   3.1411 0.6882477 5.568982 
1 1 1    3   13   35 o   99.437   2.2653  4420.18  197.732  4194.56  258.108  4740.70  307.637   96.490   3.0126  102.384   3.3839 -5.894440 4.530610 
1 1 1    3   13   36 o   26.287   1.8950  302.642   41.763  287.197   50.673  335.347   73.739   25.318   2.2540   27.257   3.0468 -1.938232 3.789917 
1 1 1    3   13   37 o   67.022   2.0108  2032.95  119.390  1896.43  170.064  2165.61  167.646   64.752   2.9578   69.292   2.7248 -4.539749 4.021574 
1 1 1    3   13   38 f   12.587   1.9657   74.049   19.814   75.383   23.276   70.540   37.759   12.956   2.0233   12.218   3.3708 0.7380562 3.931426 
1 1 1    3   13   39 o   49.692   2.0723  1113.71   81.456  1099.77   95.380  1151.31  156.574   49.411   2.1739   49.972   3.5286 -0.5609169 4.144526 
1 1 1    3   13   40 o   62.481   1.9992  1785.57  110.485  1642.83  158.359  1920.95  154.222   59.953   2.9747   65.010   2.6717 -5.056808 3.998357 
1 1 1    3   14    0 o  150.730   6.8667 10162.56  914.699   0.0000   0.0000 10162.56  914.699  150.730   6.8667  150.730   6.8667 -0.000000 0.000000 
1 1 1    3   14    1 o  359.383   15.227 58080.59  4859.17 58080.59  4859.17   0.0000   0.0000  359.383   15.227  ?   ?       ?      ? 
1 1 1    3   14    3 o  499.503   21.277 113716.60  9436.98 113716.60  9436.98   0.0000   0.0000  499.503   21.277  ?   ?       ?      ? 
1 1 1    3   14    4 o   21.567   2.5743  206.245   47.893  177.965   63.225  244.320   73.362   19.685   3.7541   23.449   3.5234 -3.764036 5.148536 
1 1 1    3   14    5 o  164.667   5.1879 12093.58  757.668 11394.00  1069.17 12799.32  1073.86  159.863   7.5321  169.471   7.1362 -9.608505 10.37579 
1 1 1    3   14    6 o   37.235   1.6760  497.191   49.442  363.032   56.511  935.056  102.093   28.590   2.2261   45.881   2.5060 -17.29109 3.351940 
1 1 1    3   14    7 o  182.198   5.6655 14817.85  916.535 14898.05  1292.14 14736.63  1300.25  182.700   7.9650  181.697   8.0593 1.003891 11.33105 
1 1 1    3   14    8 o  171.487   5.4027 13140.16  821.320 13925.48  1156.99 12342.42  1166.10  176.689   7.3746  166.285   7.8976 10.40314 10.80543 
1 1 1    3   14    9 o  210.299   6.4319 19810.44  1198.71 18332.86  1690.40 21305.02  1700.09  202.345   9.4083  218.252   8.7726 -15.90707 12.86372 
1 1 1    3   14   10 o  110.440   5.2999  5431.36  519.733  5431.36  519.733   0.0000   0.0000  110.440   5.2999  ?   ?       ?      ? 
1 1 1    3   14   11 o  130.885   4.2806  7638.23  497.425  7709.98  700.487  7565.24  706.481  131.510   5.9987  130.260   6.1081 1.250122 8.561154 
1 1 1    3   14   12 o  488.777   15.127 111939.00  6564.99 110881.60  9281.91 112997.60  9286.70  486.346   21.493  491.207   21.292 -4.861511 30.25406 
1 1 1    3   14   13 o  157.649   7.0968 11116.83  993.438   0.0000   0.0000 11116.83  993.438  ?   ?   157.649   7.0968      ?      ? 
1 1 1    3   14   14 o  102.342   3.1062  4668.25  265.887  4675.72  325.535  4653.27  460.837  102.519   3.5761  102.166   5.0799 0.3526535 6.212407 
1 1 1    3   14   15 o  240.555   6.5024 26385.65  1299.54 27038.40  1591.80 25081.11  2250.31  245.693   7.2964  235.417   10.765 10.27634 13.00487 
1 1 1    3   14   16 o  107.647   3.7267  5170.57  356.207  5200.40  505.149  5141.07  502.369  107.955   5.2697  107.338   5.2709 0.6176834 7.453369 
1 1 1    3   14   17 o  164.592   5.2125 12088.87  761.801 12088.87  761.801   0.0000   0.0000  164.592   5.2125  ?   ?       ?      ? 
1 1 1    3   14   18 o  164.132   5.3066 12149.17  770.213 11129.22  1104.31 13115.29  1074.78  157.292   7.9068  170.972   7.0796 -13.68002 10.61313 
1 1 1    3   14   19 o  219.086   5.7393 21613.02  1054.57 21649.92  1817.76 21594.31  1294.73  218.705   9.3604  219.467   6.6439 -0.7624054 11.47862 
1 1 1    3   14   20 o   70.624   1.9523  2221.01  122.197  2061.45  172.725  2380.90  172.900   68.077   2.8574   73.171   2.6612 -5.093925 3.904665 
1 1 1    3   14   21 o  160.213   3.6306 11469.97  516.064 10975.47  731.669 11959.51  727.995  156.752   5.2567  163.674   5.0092 -6.921875 7.261189 
1 1 1    3   14   22 o  126.908   2.8733  7181.42  323.777  7230.02  459.684  7133.57  456.117  127.334   4.0657  126.482   4.0613 0.8515854 5.746602 
1 1 1    3   14   23 o  139.524   2.8846  8732.51  350.021  8926.15  454.337  8449.76  548.998  141.512   3.6158  137.535   4.4954 3.976532 5.769109 
1 1 1    3   14   24 o   37.010   1.7608  613.159   56.083  624.834   71.414  594.371   90.592   37.483   2.1457   36.536   2.7924 0.9466362 3.521550 
1 1 1    3   14   25 o   65.583   2.3769  1913.06  131.430  1897.90  161.900  1942.36  225.074   65.258   2.7940   65.907   3.8460 -0.6484909 4.753752 
1 1 1    3   14   26 o   12.973   1.6400   77.112   18.185   75.180   25.118   79.241   26.361   12.802   2.2938   13.145   2.3445 -0.3420811 3.280004 
1 1 1    3   14   27 o   14.746   2.2747  104.031   24.599  108.228   27.659   88.148   53.803   15.593   1.9977   13.899   4.0873 1.693312 4.549417 
1 1 1    3   14   28 o   24.865   1.6795  275.107   37.081  275.107   37.081   0.0000   0.0000   24.865   1.6795  ?   ?       ?      ? 
1 1 1    3   14   29 o   57.439   2.1534  1470.95  109.831  1470.95  109.831   0.0000   0.0000   57.439   2.1534  ?   ?       ?      ? 
1 1 1    3   14   30 o   53.787   1.5858  1289.28   74.764  1280.83   98.028  1301.02  115.594   53.598   2.0598   53.976   2.4118 -0.3782120 3.171684 
1 1 1    3   14   31 o   79.727   1.9445  2819.13  136.217  2674.59  178.309  3021.72  211.096   77.331   2.5968   82.123   2.8949 -4.792030 3.888917 
1 1 1    3   14   32 o   50.475   2.1537  1141.20   90.471  1150.05  158.628  1136.94  110.141   50.524   3.5358   50.425   2.4599 0.9933853E-01 4.307367 
1 1 1    3   14   33 o   72.603   2.5279  2362.00  151.742  2442.96  270.878  2324.97  183.182   73.267   4.1637   71.939   2.8677 1.327568 5.055717 
1 1 1    3   14   34 o   11.363   1.7542   56.024   17.708   86.058   27.760   35.417   22.995   13.868   2.2543   8.8583   2.6882 5.010135 3.508327 
1 1 1    3   14   35 f   15.128   1.7935  103.033   22.949   98.785   29.155  109.953   37.209   14.855   2.2103   15.400   2.8252 -0.5450029 3.587049 
1 1 1    3   14   36 o   55.102   1.7117  1370.54   82.673  1411.87  109.520  1315.80  126.048   56.127   2.1975   54.076   2.6251 2.051422 3.423488 
1 1 1    3   14   37 o   48.994   1.6461  1069.90   71.113  996.239   94.061  1168.18  108.645   47.067   2.2507   50.922   2.4028 -3.854626 3.292278 
1 1 1    3   14   38 o   46.948   1.9685  952.760   75.053  888.913   88.361  1118.15  142.214   44.434   2.2395   49.462   3.2381 -5.027939 3.937084 
1 1 1    3   14   39 o   59.234   1.7299  1561.03   89.773  1438.37  116.148  1743.04  141.486   56.447   2.3173   62.021   2.5691 -5.574032 3.459818 
1 1 1    3   15    2 o  297.087   8.9742 39713.43  2367.21 40233.89  3348.40 39193.39  3347.07  299.058   12.609  295.115   12.773 3.942749 17.94838 
1 1 1    3   15    3 o   86.000   4.5101  3289.18  344.406  3289.18  344.406   0.0000   0.0000   86.000   4.5101  ?   ?       ?      ? 
1 1 1    3   15    4 o   81.584   3.0983  2959.87  224.333  2835.70  315.584  3086.71  318.953   79.853   4.4508   83.316   4.3113 -3.463631 6.196585 
1 1 1    3   15    5 o  147.032   4.7426  9668.61  615.516  8435.43  868.089 10915.41  872.873  137.536   7.1082  156.528   6.2802 -18.99231 9.485146 
1 1 1    3   15    6 o  172.628   5.4035 13303.10  828.161 13022.25  1167.74 13587.31  1174.69  170.788   7.7002  174.468   7.5826 -3.680725 10.80693 
1 1 1    3   15    7 o  164.327   5.2201 12074.83  760.135 12883.52  1070.79 11253.31  1079.25  169.917   7.0971  158.737   7.6570 11.17961 10.44023 
1 1 1    3   15    9 o  263.797   6.9274 31235.58  1526.99 31235.92  1867.86 31234.91  2651.39  264.287   7.9595  263.306   11.340 0.9811707 13.85485 
1 1 1    3   15   10 o  173.373   5.4126 13439.98  832.844 12903.51  1173.45 13984.51  1182.24  169.867   7.7799  176.880   7.5273 -7.012939 10.82528 
1 1 1    3   15   11 o   78.442   2.5963  2721.79  169.837  2693.29  206.713  2781.00  297.933   77.838   2.9908   79.045   4.2448 -1.207161 5.192623 
1 1 1    3   15   12 o  131.730   3.7224  7718.87  409.929  7681.02  500.870  7795.67  713.418  131.339   4.2948  132.121   6.0812 -0.7819977 7.444870 
1 1 1    3   15   13 o  164.284   5.1898 12088.46  756.781 11675.07  1067.32 12506.43  1073.21  161.438   7.4457  167.129   7.2318 -5.691284 10.37962 
1 1 1    3   15   14 o   78.009   4.2940  2710.34  297.436   0.0000   0.0000  2710.34  297.436  ?   ?    78.009   4.2940      ?      ? 
1 1 1    3   15   16 o   92.080   4.7019  3780.23  384.435  3780.23  384.435   0.0000   0.0000   92.080   4.7019  ?   ?       ?      ? 
1 1 1    3   15   17 o  202.543   8.9271 18525.43  1605.52   0.0000   0.0000 18525.43  1605.52  ?   ?   202.543   8.9271      ?      ? 
1 1 1    3   15   18 o  138.418   4.5121  8584.57  554.460  8372.12  782.951  8798.30  785.305  136.686   6.4510  140.150   6.3105 -3.463715 9.024241 
1 1 1    3   15   19 o  127.458   3.5547  7164.62  378.720  7518.11  665.179  6995.07  460.678  129.638   5.7786  125.277   4.1413 4.360680 7.109332 
1 1 1    3   15   20 o   60.364   1.7801  1620.05   95.407  1615.34  135.650  1624.66  134.214   60.276   2.5345   60.451   2.5004 -0.1746902 3.560282 
1 1 1    3   15   21 o   98.848   2.3979  4354.86  210.022  4710.58  298.448  4005.89  295.604  102.861   3.2676   94.835   3.5104 8.025764 4.795858 
1 1 1    3   15   22 o   73.540   1.9829  2408.45  129.392  2328.48  184.240  2486.28  181.761   72.331   2.8686   74.749   2.7385 -2.418968 3.965892 
1 1 1    3   15   23 o   56.813   1.6271  1418.80   81.039  1336.49  105.257  1538.60  126.990   54.820   2.1624   58.806   2.4320 -3.985962 3.254297 
1 1 1    3   15   24 o  157.836   7.2836 11331.69  1020.79 11331.69  1020.79   0.0000   0.0000  157.836   7.2836  ?   ?       ?      ? 
1 1 1    3   15   25 o   48.375   2.0210  1067.66   71.768  1087.39   81.607  1000.31  150.762   49.445   1.8588   47.306   3.5892 2.138851 4.041913 
1 1 1    3   15   26 o   22.196   1.4319  217.177   27.690  208.938   35.553  229.880   44.145   21.671   1.8477   22.721   2.1881 -1.050562 2.863827 
1 1 1    3   15   27 o   63.848   2.1863  1816.49  123.951  1816.49  123.951   0.0000   0.0000   63.848   2.1863  ?   ?       ?      ? 
1 1 1    3   15   28 o   86.276   2.6113  3324.73  200.043  3324.73  200.043   0.0000   0.0000   86.276   2.6113  ?   ?       ?      ? 
1 1 1    3   15   29 o   54.080   1.5729  1297.79   74.616  1262.33   97.594  1347.68  115.763   53.213   2.0655   54.947   2.3727 -1.733517 3.145750 
1 1 1    3   15   30 o   57.522   1.8031  1480.25   92.042  1443.05  131.225  1516.27  129.135   56.802   2.6017   58.242   2.4970 -1.440056 3.606122 
1 1 1    3   15   31 o   75.727   2.5235  2581.11  159.482  2595.17  277.837  2574.20  194.764   75.687   4.1341   75.768   2.8949 -0.8026886E-01 5.046933 
1 1 1    3   15   32 o   12.909   1.7865   75.329   19.960   46.721   26.849  110.671   29.842   10.078   2.8649   15.741   2.1351 -5.663487 3.572976 
1 1 1    3   15   33 f   47.965   1.6808  1039.39   70.911  935.494  104.126  1129.25   96.836   45.675   2.5674   50.254   2.1701 -4.578842 3.361679 
1 1 1    3   15   34 o   58.617   1.7192  1535.06   88.497  1505.22  116.320  1576.07  136.364   57.982   2.2593   59.252   2.5919 -1.270275 3.438369 
1 1 1    3   15   35 o   11.828   2.4694   64.834   27.011   59.143   46.202   67.788   33.293   11.630   3.8459   12.026   3.0986 -0.3961811 4.938835 
1 1 1    3   15   36 o   25.663   1.5192  298.990   32.698  306.888   40.429  284.054   55.597   26.204   1.7376   25.122   2.4924 1.082014 3.038316 
1 1 1    3   15   37 o   13.099   2.2479   71.075   26.430   38.289   32.873  131.009   44.447   9.4970   3.2450   16.702   3.1115 -7.204680 4.495777 
1 1 1    3   15   38 o   66.587   2.0362  2021.70  120.220  1932.73  171.740  2107.18  168.345   65.094   2.9713   68.079   2.7849 -2.984436 4.072329 
1 1 1    3   15   39 o   12.513   1.9340   76.290   20.462   85.343   25.420   59.626   34.488   13.766   2.0797   11.260   3.2614 2.505725 3.868066 
1 1 1    3   16    1 o  237.793   10.267 25367.62  2167.78   0.0000   0.0000 25367.62  2167.78  ?   ?   237.793   10.267      ?      ? 
1 1 1    3   16    2 o  135.851   6.2612  8226.11  755.280   0.0000   0.0000  8226.11  755.280  ?   ?   135.851   6.2612      ?      ? 
1 1 1    3   16    4 o  244.270   7.4830 26843.76  1619.94 28724.06  2290.30 24961.36  2291.58  252.944   10.197  235.595   10.954 17.34946 14.96599 
1 1 1    3   16    5 o  273.565   11.765 33739.02  2857.85   0.0000   0.0000 33739.02  2857.85  ?   ?   273.565   11.765      ?      ? 
1 1 1    3   16    6 o   74.392   2.9303  2460.10  193.399  2320.77  269.949  2607.03  277.210   72.227   4.2092   76.556   4.0780 -4.329704 5.860634 
1 1 1    3   16    7 o  128.676   4.2210  7383.36  481.633  6897.28  676.722  7882.33  685.630  124.369   6.1279  132.983   5.8064 -8.614395 8.441929 
1 1 1    3   16    8 o  138.746   3.9050  8598.97  450.822  8635.73  549.614  8523.38  788.148  139.294   4.4437  138.198   6.4227 1.095642 7.810091 
1 1 1    3   16    9 o  279.164   8.5003 35331.58  2106.89 34727.20  2974.22 35940.33  2984.98  276.728   12.104  281.600   11.938 -4.872620 17.00063 
1 1 1    3   16   10 o   82.477   2.8454  3142.35  190.376  3333.64  230.931  2736.59  336.338   86.590   3.0035   78.364   4.8336 8.225891 5.690759 
1 1 1    3   16   11 o  184.762   6.2552 15476.94  1010.90 14506.66  1540.84 16210.18  1339.46  179.409   9.6722  190.115   7.9347 -10.70563 12.51045 
1 1 1    3   16   15 o   63.310   3.8085  1784.68  214.099  1784.68  214.099   0.0000   0.0000   63.310   3.8085  ?   ?       ?      ? 
1 1 1    3   16   16 o  165.181   7.4356 12260.45  1090.58   0.0000   0.0000 12260.45  1090.58  ?   ?   165.181   7.4356      ?      ? 
1 1 1    3   16   17 o   46.023   2.3206  990.623   86.624  1075.96  105.901  818.086  150.582   49.196   2.4243   42.850   3.9577 6.346325 4.641157 
1 1 1    3   16   18 o  140.476   4.6070  8860.18  572.850  9679.47  811.183  8045.11  809.086  147.025   6.2136  133.926   6.8037 13.09932 9.214053 
1 1 1    3   16   19 o  158.048   5.0687 11219.13  711.302 11146.09  1007.46 11291.74  1004.41  157.526   7.2026  158.570   7.1336 -1.043411 10.13734 
1 1 1    3   16   20 o  176.419   5.4622 13928.43  855.658   0.0000   0.0000 13928.43  855.658  ?   ?   176.419   5.4622      ?      ? 
1 1 1    3   16   21 o   35.855   1.9679  562.637   53.671  553.995   61.428  590.523  110.343   35.304   1.9595   36.406   3.4134 -1.102394 3.935852 
1 1 1    3   16   22 o  104.236   3.6686  4868.74  339.370  5097.67  485.042  4649.21  474.998  106.648   5.1220  101.824   5.2536 4.824043 7.337241 
1 1 1    3   16   23 o  217.710   5.8424 21507.66  1068.73 21120.16  1310.12 22278.39  1847.70  215.834   6.8361  219.585   9.4764 -3.750595 11.68480 
1 1 1    3   16   24 o   66.643   2.2201  1945.85  112.457  1912.94  128.637  2052.54  231.615   65.556   2.2099   67.729   3.8513 -2.173065 4.440250 
1 1 1    3   16   25 o  150.158   4.7297 10143.03  630.615 10143.03  630.615   0.0000   0.0000  150.158   4.7297  ?   ?       ?      ? 
1 1 1    3   16   26 o   97.563   3.4252  4263.27  296.729  4263.27  296.729   0.0000   0.0000   97.563   3.4252  ?   ?       ?      ? 
1 1 1    3   16   27 o   28.342   1.5510  383.366   34.366  418.187   41.113  302.599   62.614   30.660   1.5101   26.024   2.7097 4.636457 3.102050 
1 1 1    3   16   28 o  137.359   3.1724  8536.87  386.823  8785.66  548.002  8289.81  546.105  139.387   4.4277  135.331   4.5446 4.056381 6.344869 
1 1 1    3   16   29 o   70.425   2.3847  2238.35  141.109  2199.46  241.187  2258.59  173.997   69.816   3.8906   71.033   2.7586 -1.216995 4.769329 
1 1 1    3   16   30 o   67.013   1.9527  2013.74  116.024  1958.99  167.215  2064.58  161.120   66.115   2.8483   67.912   2.6719 -1.796677 3.905398 
1 1 1    3   16   31 o   82.745   1.9798  3024.27  143.901  2783.16  187.626  3368.69  224.249   78.831   2.6805   86.659   2.9143 -7.828400 3.959536 
1 1 1    3   16   32 o   43.959   1.5187  851.995   58.227  804.636   74.717  925.239   92.919   42.447   1.9824   45.471   2.3014 -3.023949 3.037429 
1 1 1    3   16   33 o   45.403   1.5824  909.206   63.252  824.489   83.078  1026.03   97.559   42.932   2.1793   47.874   2.2950 -4.941193 3.164877 
1 1 1    3   16   34 o   83.729   2.8644  3213.38  197.139  3165.67  350.874  3235.40  238.310   82.825   4.7710   84.632   3.1712 -1.807739 5.728733 
1 1 1    3   16   35 o   21.224   1.8851  202.720   34.342  202.346   43.345  203.352   56.287   21.236   2.2987   21.212   2.9885 0.2423286E-01 3.770277 
1 1 1    3   16   36 f   46.686   1.9486  968.829   73.572  942.928   87.075  1033.46  137.550   45.802   2.1410   47.570   3.2564 -1.767681 3.897209 
1 1 1    3   16   37 o   21.170   1.5780  188.594   28.006  164.728   33.608  242.827   50.662   19.155   1.9759   23.186   2.4608 -4.030867 3.155904 
1 1 1    3   16   38 o   30.716   2.3979  426.476   65.400   0.0000   0.0000  426.476   65.400  ?   ?    30.716   2.3979      ?      ? 
1 1 1    3   17    2 o  202.140   6.2563 18313.78  1122.32 19011.99  1587.72 17616.48  1586.69  206.027   8.6789  198.253   9.0133 7.773712 12.51256 
1 1 1    3   17    3 o  116.162   3.9268  6013.01  405.029  6028.58  572.795  5997.44  572.799  116.313   5.5461  116.011   5.5606 0.3018646 7.853591 
1 1 1    3   17    4 o   88.250   4.6144  3466.89  361.586   0.0000   0.0000  3466.89  361.586  ?   ?    88.250   4.6144      ?      ? 
1 1 1    3   17    5 f  195.011   8.5728 17052.19  1484.45   0.0000   0.0000 17052.19  1484.45  ?   ?   195.011   8.5728      ?      ? 
1 1 1    3   17    6 o   60.619   3.8470  1635.08  207.072   0.0000   0.0000  1635.08  207.072  ?   ?    60.619   3.8470      ?      ? 
1 1 1    3   17    7 o  173.063   7.7257 13423.34  1187.21   0.0000   0.0000 13423.34  1187.21  ?   ?   173.063   7.7257      ?      ? 
1 1 1    3   17    8 o  120.341   4.0765  6487.82  433.745  7087.27  608.519  5868.71  618.417  126.048   5.4369  114.634   6.0755 11.41405 8.153047 
1 1 1    3   17    9 o  272.715   7.0279 33112.56  1611.14 32213.75  1970.44 34925.60  2798.54  267.867   8.2844  277.563   11.355 -9.696503 14.05578 
1 1 1    3   17   10 o  149.892   3.7171  9669.00  432.512  9316.73  497.761 10754.63  873.827  144.677   3.8747  155.108   6.3446 -10.43095 7.434227 
1 1 1    3   17   11 f  178.634   5.5402 14246.23  878.765 14246.23  878.765   0.0000   0.0000  178.634   5.5402  ?   ?       ?      ? 
1 1 1    3   17   12 o   70.539   3.9589  2215.55  247.964  2215.55  247.964   0.0000   0.0000   70.539   3.9589  ?   ?       ?      ? 
1 1 1    3   17   13 o   99.482   4.8899  4414.19  431.942  4414.19  431.942   0.0000   0.0000   99.482   4.8899  ?   ?       ?      ? 
1 1 1    3   17   14 o   40.526   1.9113  660.202   63.370  564.529   74.224  917.457  121.712   35.638   2.3456   45.414   3.0183 -9.776493 3.822523 
1 1 1    3   17   15 o  146.018   4.7090  9559.87  610.473  9617.13  858.551  9501.30  868.209  146.473   6.6012  145.563   6.7172 0.9094086 9.417902 
1 1 1    3   17   16 o  131.209   4.3481  7710.46  506.581  7715.97  716.901  7704.97  715.928  131.255   6.1512  131.163   6.1472 0.9288025E-01 8.696229 
1 1 1    3   17   17 o  102.320   3.6212  4675.15  328.912  4807.25  465.478  4543.41  464.826  103.771   5.0517  100.868   5.1898 2.903107 7.242494 
1 1 1    3   17   18 o   33.469   2.6083  504.684   76.361  408.637  108.729  598.168  107.269   30.280   4.0440   36.659   3.2954 -6.378891 5.216655 
1 1 1    3   17   19 o  107.484   3.7064  5166.40  353.635  4991.05  495.780  5348.03  504.566  105.621   5.2863  109.347   5.1967 -3.726120 7.412859 
1 1 1    3   17   20 o  133.594   6.2492  8019.62  741.306   0.0000   0.0000  8019.62  741.306  ?   ?   133.594   6.2492      ?      ? 
1 1 1    3   17   21 o   47.224   2.0708  1097.21   71.333  1196.30   82.679  808.693  141.083   51.878   1.7948   42.570   3.7324 9.308247 4.141508 
1 1 1    3   17   22 o  110.400   3.8016  5484.74  372.581  5568.16  524.274  5399.62  529.585  111.267   5.3065  109.533   5.4451 1.734116 7.603122 
1 1 1    3   17   23 o   54.966   2.2235  1313.25  103.882  1234.05  127.751  1467.83  178.483   52.618   2.7343   57.313   3.5072 -4.695351 4.447069 
1 1 1    3   17   24 o   29.034   1.8513  380.056   47.176  426.490   64.953  328.213   68.632   30.943   2.3640   27.125   2.8496 3.818375 3.702505 
1 1 1    3   17   25 o   34.996   2.2557  542.540   68.013  569.607  111.673  526.581   85.751   35.653   3.5275   34.338   2.8124 1.315323 4.511402 
1 1 1    3   17   26 o   14.815   2.5606  100.996   31.612  104.152   56.731   99.575   38.071   14.977   4.1315   14.653   3.0261 0.3236971 5.121236 
1 1 1    3   17   27 o  106.009   5.3018  5120.99  499.063   0.0000   0.0000  5120.99  499.063  ?   ?   106.009   5.3018      ?      ? 
1 1 1    3   17   28 o   28.894   2.1325  373.347   48.121  376.091   94.016  372.374   56.014   28.900   3.6637   28.888   2.1837 0.1237106E-01 4.265081 
1 1 1    3   17   29 o   72.371   2.0121  2352.49  128.962  2204.41  184.844  2492.94  180.010   70.117   2.9689   74.625   2.7166 -4.507271 4.024220 
1 1 1    3   17   30 o   24.401   1.5702  267.367   33.798  298.346   47.373  235.252   48.234   25.858   2.0633   22.943   2.3676 2.914631 3.140494 
1 1 1    3   17   31 o   17.767   1.7429  157.484   23.678  183.286   29.246  108.399   40.339   20.279   1.6242   15.254   3.0842 5.025157 3.485734 
1 1 1    3   17   32 o   25.935   1.8557  302.202   42.141  299.186   65.059  304.382   55.314   25.800   2.8399   26.069   2.3895 -0.2698059 3.711485 
1 1 1    3   17   33 o   40.472   1.5507  722.635   55.240  657.256   72.495  813.149   85.300   38.330   2.1300   42.614   2.2543 -4.284557 3.101436 
1 1 1    3   17   34 o   68.062   2.1431  1997.82  118.436  1868.58  139.459  2332.18  224.319   64.505   2.4348   71.618   3.5274 -7.112938 4.286136 
1 1 1    3   17   35 f   41.178   1.4178  754.505   51.605  702.633   69.072  820.036   77.636   39.596   1.9646   42.760   2.0448 -3.163700 2.835600 
1 1 1    3   17   36 o   33.534   1.6033  500.471   47.309  465.009   62.085  549.572   73.054   32.153   2.1746   34.915   2.3564 -2.762039 3.206514 
1 1 1    3   17   37 o   24.402   2.1576  278.699   43.856  251.145   74.233  293.474   54.357   23.322   3.5846   25.482   2.4023 -2.160295 4.315151 
1 1 1    3   17   38 o   34.767   2.1454  550.062   62.878  564.057  107.716  542.828   77.441   34.938   3.4721   34.597   2.5209 0.3416138 4.290736 
1 1 1    3   18    0 o  172.624   7.7381 13372.03  1180.67   0.0000   0.0000 13372.03  1180.67  172.624   7.7381  172.624   7.7381 -0.000000 0.000000 
1 1 1    3   18    1 o   77.420   4.2802  2668.88  294.241  2668.88  294.241   0.0000   0.0000   77.420   4.2802  ?   ?       ?      ? 
1 1 1    3   18    2 o   45.197   2.3197  895.919   92.446  1030.55  140.880  794.105  122.513   48.137   3.2960   42.256   3.2652 5.880852 4.639471 
1 1 1    3   18    3 o  222.196   9.6919 22248.48  1912.20 22248.48  1912.20   0.0000   0.0000  222.196   9.6919  ?   ?       ?      ? 
1 1 1    3   18    4 o  156.570   7.0648 10970.87  982.190 10970.87  982.190   0.0000   0.0000  156.570   7.0648  ?   ?       ?      ? 
1 1 1    3   18    5 o  106.856   5.2098  5091.69  494.322  5091.69  494.322   0.0000   0.0000  106.856   5.2098  ?   ?       ?      ? 
1 1 1    3   18    6 o  196.410   8.6553 17338.85  1509.49   0.0000   0.0000 17338.85  1509.49  ?   ?   196.410   8.6553      ?      ? 
1 1 1    3   18    7 o   49.319   3.6338  1082.33  159.134   0.0000   0.0000  1082.33  159.134  ?   ?    49.319   3.6338      ?      ? 
1 1 1    3   18    8 o  173.421   7.7539 13495.47  1194.01   0.0000   0.0000 13495.47  1194.01  ?   ?   173.421   7.7539      ?      ? 
1 1 1    3   18   10 o  210.212   9.1694 19927.77  1711.53 19927.77  1711.53   0.0000   0.0000  210.212   9.1694  ?   ?       ?      ? 
1 1 1    3   18   11 o   75.260   4.0708  2522.84  272.037  2522.84  272.037   0.0000   0.0000   75.260   4.0708  ?   ?       ?      ? 
1 1 1    3   18   12 o   40.984   2.2596  743.135   80.487  727.309  103.186  767.726  128.624   40.439   2.8737   41.530   3.4880 -1.091106 4.519298 
1 1 1    3   18   13 o   93.649   2.7504  3741.60  217.921  3402.50  265.230  4446.14  382.304   87.431   3.4164   99.868   4.3112 -12.43727 5.500780 
1 1 1    3   18   14 o  111.957   3.5972  5875.81  326.246  6363.88  398.216  4879.48  568.959  119.531   3.7519  104.383   6.1386 15.14776 7.194366 
1 1 1    3   18   15 o  243.049   10.644 26890.32  2297.01   0.0000   0.0000 26890.32  2297.01  ?   ?   243.049   10.644      ?      ? 
1 1 1    3   18   16 o   85.385   3.2414  3254.73  245.444  3072.19  347.508  3436.44  346.714   82.982   4.7162   87.787   4.4479 -4.805222 6.482780 
1 1 1    3   18   17 f  103.760   3.3095  4958.98  281.211  5234.04  343.094  4395.95  490.863  108.404   3.5644   99.117   5.5774 9.287064 6.619048 
1 1 1    3   18   18 o  211.430   9.2980 20339.90  1745.59 20339.90  1745.59   0.0000   0.0000  211.430   9.2980  ?   ?       ?      ? 
1 1 1    3   18   19 o  146.945   4.0756  9626.45  501.527  9499.66  612.817  9883.60  872.748  145.745   4.7353  148.145   6.6346 -2.399384 8.151177 
1 1 1    3   18   20 o   87.692   3.3065  3442.14  257.457  3470.30  365.294  3414.35  362.916   88.049   4.6723   87.335   4.6799 0.7139282 6.613024 
1 1 1    3   18   21 o  141.646   4.3045  9414.14  497.799  8127.77  864.690 10051.82  608.806  133.587   7.2897  149.706   4.5799 -16.11937 8.609053 
1 1 1    3   18   22 o   80.213   2.1387  2867.90  152.235  2940.42  219.983  2801.25  210.892   81.182   3.0517   79.244   2.9971 1.937569 4.277371 
1 1 1    3   18   23 o  102.638   2.8641  4795.94  228.113  4877.07  265.968  4570.23  443.629  104.554   2.8649  100.722   4.9603 3.831909 5.728203 
1 1 1    3   18   24 o   52.362   2.1977  1252.71   93.704  1157.69  167.178  1296.24  113.149   50.804   3.7060   53.921   2.3632 -3.117535 4.395331 
1 1 1    3   18   25 o   27.577   1.3936  345.497   33.401  295.748   50.323  384.673   44.656   25.756   2.2004   29.398   1.7107 -3.642101 2.787134 
1 1 1    3   18   27 o   59.285   2.2779  1543.71  110.218  1663.13  203.528  1494.16  131.106   60.755   3.7728   57.816   2.5538 2.938828 4.555861 
1 1 1    3   18   28 o   70.141   1.9815  2195.97  123.102  2425.31  179.375  1991.78  169.251   73.604   2.7446   66.678   2.8587 6.925568 3.962906 
1 1 1    3   18   29 o   14.906   2.2340  102.152   27.844  108.393   46.024   98.548   34.970   15.220   3.4811   14.592   2.8008 0.6280699 4.467974 
1 1 1    3   18   30 o  120.783   3.5302  6589.68  353.889  7043.23  631.035  6381.60  427.430  123.060   5.7750  118.505   4.0620 4.555435 7.060482 
1 1 1    3   18   31 o   63.978   1.9366  1840.11  109.444  1816.55  162.709  1859.58  147.903   63.565   2.8828   64.391   2.5868 -0.8267937 3.873250 
1 1 1    3   18   32 o   66.945   1.7855  1989.13  104.928  1875.40  136.837  2151.45  163.471   64.686   2.3823   69.203   2.6603 -4.516846 3.571093 
1 1 1    3   18   33 o   45.302   1.9529  913.070   75.875  882.643   94.952  966.820  126.201   44.346   2.4114   46.257   3.0725 -1.910973 3.905785 
1 1 1    3   18   34 o   14.717   2.0046  100.274   25.175   90.582   33.988  112.053   37.470   13.915   2.8468   15.520   2.8231 -1.604950 4.009261 
1 1 1    3   18   35 o   49.162   1.7235  1091.92   74.993  1102.57  102.335  1079.57  110.216   49.456   2.3304   48.868   2.5400 0.5878792 3.447072 
1 1 1    3   18   36 o   24.331   2.1710  270.735   44.993  269.320   74.814  271.537   56.315   24.182   3.4842   24.479   2.5908 -0.2971783 4.341904 
1 1 1    3   18   37 o   15.600   1.6609  115.494   21.306   74.766   30.257  155.548   30.006   12.583   2.7821   18.617   1.8151 -6.034593 3.321812 
1 1 1    3   19    0 o   72.480   4.1720  2358.88  266.467   0.0000   0.0000  2358.88  266.467   72.480   4.1720   72.480   4.1720 -0.000000 0.000000 
1 1 1    3   19    1 o  115.154   5.5371  5918.46  566.167   0.0000   0.0000  5918.46  566.167  ?   ?   115.154   5.5371      ?      ? 
1 1 1    3   19    3 o  125.773   4.1859  7067.09  467.442  7176.15  661.105  6958.06  661.020  126.749   5.8741  124.797   5.9652 1.952728 8.371886 
1 1 1    3   19    4 o  228.243   7.0618 23564.36  1429.42 24884.61  2021.04 22242.90  2021.97  234.761   9.6954  221.725   10.270 13.03665 14.12356 
1 1 1    3   19    5 o  105.476   3.6736  4964.30  344.019  5009.23  484.643  4918.67  488.413  105.961   5.1510  104.990   5.2391 0.9710693 7.347128 
1 1 1    3   19    6 o   8.2159   2.2726   6.1118   28.177   40.993   34.889 -59.3104   47.781   9.9414   3.3433   6.4905   3.0793 3.450911 4.545283 
1 1 1    3   19    7 o   63.846   3.8135  1814.72  216.195  1814.72  216.195   0.0000   0.0000   63.846   3.8135  ?   ?       ?      ? 
1 1 1    3   19    8 o  212.014   9.2655 20287.72  1744.29 20287.72  1744.29   0.0000   0.0000  212.014   9.2655  ?   ?       ?      ? 
1 1 1    3   19    9 o  177.495   7.8517 14165.78  1237.48 14165.78  1237.48   0.0000   0.0000  177.495   7.8517  ?   ?       ?      ? 
1 1 1    3   19   10 o   36.764   3.5590  601.738  116.182   0.0000   0.0000  601.738  116.182  ?   ?    36.764   3.5590      ?      ? 
1 1 1    3   19   11 o   99.658   3.5223  4432.23  311.625  4308.46  436.692  4560.65  444.829   98.238   5.0062  101.078   4.9562 -2.839767 7.044607 
1 1 1    3   19   12 o  213.524   6.6620 20666.68  1262.31 21431.36  1782.05 19896.60  1788.33  217.579   9.2239  209.469   9.6149 8.110214 13.32393 
1 1 1    3   19   13 o   45.512   2.4032  941.526   94.403  1023.37  123.360  825.862  146.651   47.965   2.8964   43.058   3.8357 4.907047 4.806422 
1 1 1    3   19   14 o   65.103   2.8683  1900.90  164.045  1579.92  231.565  2224.28  232.428   59.530   4.3808   70.676   3.7036 -11.14580 5.736556 
1 1 1    3   19   15 o   67.028   2.8848  2005.48  171.290  2167.42  242.528  1844.31  241.954   69.742   3.9164   64.314   4.2369 5.428276 5.769667 
1 1 1    3   19   16 o   44.204   2.1521  847.046   79.616  805.110   96.422  936.899  141.140   42.546   2.5523   45.862   3.4659 -3.315762 4.304212 
1 1 1    3   19   17 o   82.306   3.2415  3040.98  235.630  3350.66  330.013  2718.90  336.547   86.634   4.2900   77.979   4.8605 8.654457 6.482962 
1 1 1    3   19   18 o   43.017   2.3779  876.998   81.619  960.841   98.987  698.939  144.254   46.474   2.3987   39.561   4.1066 6.913536 4.755829 
1 1 1    3   19   19 o   24.558   2.7807  356.219   43.293  414.620   49.285  158.908   90.590   30.540   1.8175   18.576   5.2561 11.96393 5.561446 
1 1 1    3   19   20 o  115.923   3.9411  6058.67  405.591  5936.27  566.743  6187.16  580.695  114.726   5.5634  117.119   5.5839 -2.392563 7.882297 
1 1 1    3   19   21 o  173.124   7.8177 13743.93  1201.77 13743.93  1201.77   0.0000   0.0000  173.124   7.8177  ?   ?       ?      ? 
1 1 1    3   19   22 o   72.624   3.8068  2362.95  245.489   0.0000   0.0000  2362.95  245.489  ?   ?    72.624   3.8068      ?      ? 
1 1 1    3   19   23 o   79.363   2.8615  2833.76  201.330  2650.81  284.565  3017.12  284.882   76.764   4.1748   81.961   3.9145 -5.197052 5.722940 
1 1 1    3   19   24 o   58.745   1.8166  1539.12   93.700  1246.89  128.978  1865.73  136.354   52.823   2.7499   64.668   2.3746 -11.84542 3.633252 
1 1 1    3   19   25 o   97.296   2.9402  4180.54  239.208  4010.89  290.135  4540.63  422.703   94.520   3.4569  100.073   4.7570 -5.553780 5.880419 
1 1 1    3   19   26 o   22.884   1.7693  226.241   35.194  172.703   45.663  304.587   55.238   19.653   2.6167   26.115   2.3821 -6.462471 3.538561 
1 1 1    3   19   27 o   41.175   1.4466  756.562   51.204  757.699   64.796  754.673   83.555   41.240   1.7695   41.110   2.2890 0.1301117 2.893156 
1 1 1    3   19   28 o   25.765   2.3897  320.873   35.921  328.198   38.885  278.236   93.815   27.147   1.6131   24.382   4.4990 2.764870 4.779467 
1 1 1    3   19   29 o   87.266   2.2593  3429.66  175.044  3374.69  247.686  3484.51  247.414   86.557   3.2227   87.975   3.1672 -1.418671 4.518505 
1 1 1    3   19   30 o   54.808   1.8382  1340.86   89.231  1443.14  132.028  1254.86  121.068   56.718   2.6216   52.898   2.5775 3.819981 3.676464 
1 1 1    3   19   31 f   51.031   2.1805  1204.49   95.483  1321.41  124.198  1035.49  149.312   54.257   2.5779   47.806   3.5175 6.451702 4.361012 
1 1 1    3   19   32 o   22.105   1.7695  209.044   33.443  183.870   41.128  258.174   57.455   20.254   2.2868   23.956   2.7010 -3.701447 3.539094 
1 1 1    3   19   33 o   93.770   2.1980  3983.68  179.813  3985.27  233.691  3981.37  281.527   93.969   2.8007   93.571   3.3884 0.3985214 4.396048 
1 1 1    3   19   34 o   35.366   1.5739  576.767   48.081  484.865   73.196  646.517   63.768   32.759   2.5163   37.972   1.8913 -5.212242 3.147829 
1 1 1    3   19   35 o   49.529   2.3967  1188.53   95.953  954.934  165.177  1307.50  117.882   45.270   4.1092   53.789   2.4681 -8.519772 4.793459 
1 1 1    3   19   36 o   10.456   2.3225   51.690   25.660   13.638   45.183   69.806   31.176   8.7717   3.6074   12.140   2.9264 -3.368225 4.645082 
1 1 1    3   20    1 o  244.635   7.6001 27234.00  1642.79 30284.65  2323.57 24185.02  2322.94  258.674   10.116  230.596   11.345 28.07870 15.20014 
1 1 1    3   20    2 f   62.697   2.7630  1753.09  153.445  1611.63  216.948  1894.69  217.059   60.155   4.0616   65.239   3.7470 -5.084274 5.525998 
1 1 1    3   20    3 o   88.840   4.6483  3518.74  366.678  3518.74  366.678   0.0000   0.0000   88.840   4.6483  ?   ?       ?      ? 
1 1 1    3   20    4 o  167.988   5.3377 12677.53  795.516 13263.45  1124.54 12090.57  1125.53  171.920   7.3665  164.055   7.7264 7.864700 10.67535 
1 1 1    3   20    5 o   43.998   2.9694  861.011  116.006  861.011  116.006   0.0000   0.0000   43.998   2.9694  ?   ?       ?      ? 
1 1 1    3   20    6 o  104.427   5.1343  4868.84  476.078  4868.84  476.078   0.0000   0.0000  104.427   5.1343  ?   ?       ?      ? 
1 1 1    3   20    7 o  166.801   7.4649 12503.33  1105.63 12503.33  1105.63   0.0000   0.0000  166.801   7.4649  ?   ?       ?      ? 
1 1 1    3   20    8 o   85.689   3.2081  3275.71  243.963  3306.88  340.415  3242.79  349.810   86.115   4.4519   85.262   4.6205 0.8529663 6.416244 
1 1 1    3   20    9 o  155.593   5.0394 10895.10  694.547 11643.57  975.937 10126.98  988.661  161.093   6.8227  150.093   7.4183 11.00037 10.07872 
1 1 1    3   20   10 o   98.980   3.4971  4371.32  307.242  4216.62  428.582  4534.87  440.683   97.178   4.9669  100.783   4.9244 -3.605400 6.994244 
1 1 1    3   20   11 o   96.685   2.9447  4110.73  237.746  4007.51  288.793  4327.79  418.795   94.886   3.4277   98.484   4.7891 -3.598190 5.889337 
1 1 1    3   20   12 o   36.767   1.7420  595.452   54.729  581.307   68.253  620.925   91.594   36.167   2.1253   37.366   2.7606 -1.199474 3.483938 
1 1 1    3   20   13 o  114.347   3.9207  5849.83  397.945  6006.80  561.377  5691.27  564.191  115.903   5.4548  112.791   5.6334 3.111862 7.841497 
1 1 1    3   20   14 f  125.936   5.9751  7109.33  668.160   0.0000   0.0000  7109.33  668.160  ?   ?   125.936   5.9751      ?      ? 
1 1 1    3   20   15 o  108.967   3.8010  5316.85  367.733  5225.37  520.106  5408.29  520.001  108.022   5.4224  109.913   5.3281 -1.890755 7.602061 
1 1 1    3   20   16 o   32.040   2.2612  454.048   61.227  446.852   75.468  467.906  104.729   31.687   2.6822   32.393   3.6411 -0.7053127 4.522392 
1 1 1    3   20   17 o   27.888   2.3078  352.124   52.422  332.779   94.109  360.827   63.122   27.301   3.8821   28.475   2.4965 -1.174253 4.615557 
1 1 1    3   20   18 o  105.017   3.7241  4959.32  347.238  5032.23  490.882  4886.29  491.255  105.800   5.2252  104.234   5.3078 1.566063 7.448195 
1 1 1    3   20   19 o   58.481   3.8895  1530.44  201.972  1530.44  201.972   0.0000   0.0000   58.481   3.8895  ?   ?       ?      ? 
1 1 1    3   20   21 f   20.758   2.6277  277.000   39.981  356.649   46.766   60.674   77.072   28.310   1.8604   13.207   4.9152 15.10276 5.255480 
1 1 1    3   20   22 o   54.492   2.2524  1362.21  100.867  1237.26  176.124  1423.20  123.045   52.498   3.7782   56.485   2.4532 -3.987125 4.504817 
1 1 1    3   20   23 o   67.100   1.9114  2011.44  113.765  1888.56  159.416  2138.96  162.401   65.003   2.7619   69.197   2.6431 -4.194626 3.822866 
1 1 1    3   20   24 o   15.991   1.8686  138.137   24.797  238.608   34.062   24.849   36.169   23.153   1.6568   8.8299   3.3498 14.32285 3.737157 
1 1 1    3   20   25 o   50.994   2.1605  1163.57   80.764  1161.74   91.341  1170.14  172.901   51.044   2.0153   50.945   3.8222 0.9874725E-01 4.320923 
1 1 1    3   20   26 o   37.712   1.4184  632.280   45.812  626.858   57.516  641.689   75.770   37.514   1.7267   37.911   2.2508 -0.3974342 2.836855 
1 1 1    3   20   27 o  141.502   3.9471  9192.98  470.559  9141.61  580.461  9291.46  803.672  141.724   4.6126  141.280   6.4064 0.4433746 7.894154 
1 1 1    3   20   28 o   76.541   1.8699  2624.68  124.884  2616.89  162.160  2636.04  195.776   76.470   2.3882   76.613   2.8779 -0.1425476 3.739747 
1 1 1    3   20   29 o   50.126   1.5947  1130.87   69.706  1162.20   91.139  1086.71  108.202   51.007   2.0123   49.246   2.4745 1.761444 3.189404 
1 1 1    3   20   30 o   73.349   2.2397  2391.04  131.124  2344.40  154.050  2513.69  249.817   72.325   2.3988   74.372   3.7829 -2.047798 4.479337 
1 1 1    3   20   31 o   32.418   1.4463  477.242   39.844  496.659   50.191  444.152   65.522   33.361   1.6943   31.475   2.3444 1.885937 2.892551 
1 1 1    3   20   32 o   16.948   2.0971  110.769   26.310  176.700   58.339   93.936   29.478   19.429   3.5109   14.468   2.2945 4.960505 4.194175 
1 1 1    3   20   33 o   24.100   2.4368  262.003   52.146   0.0000   0.0000  262.003   52.146  ?   ?    24.100   2.4368      ?      ? 
1 1 1    3   20   34 f   29.670   1.7757  398.422   46.706  379.053   66.735  417.018   65.389   28.944   2.5966   30.396   2.4227 -1.451839 3.551340 
1 1 1    3   20   35 o   15.113   2.1232  107.346   27.869   66.300   38.508  152.488   40.384   11.868   3.4488   18.358   2.4774 -6.490171 4.246412 
1 1 1    3   21    0 o  272.245   11.831 33595.16  2847.65   0.0000   0.0000 33595.16  2847.65  272.245   11.831  272.245   11.831 -0.000000 0.000000 
1 1 1    3   21    1 o   91.215   4.7389  3712.23  383.822  3712.23  383.822   0.0000   0.0000   91.215   4.7389  ?   ?       ?      ? 
1 1 1    3   21    2 o  142.786   4.6688  9152.49  590.578  8444.86  835.263  9859.93  835.144  137.206   6.8559  148.367   6.3393 -11.16127 9.337554 
1 1 1    3   21    3 o  182.633   8.1329 15026.67  1318.90 15026.67  1318.90   0.0000   0.0000  182.633   8.1329  ?   ?       ?      ? 
1 1 1    3   21    4 o   64.628   3.9410  1860.84  226.155  1860.84  226.155   0.0000   0.0000   64.628   3.9410  ?   ?       ?      ? 
1 1 1    3   21    5 o   77.617   4.2930  2685.95  295.869  2685.95  295.869   0.0000   0.0000   77.617   4.2930  ?   ?       ?      ? 
1 1 1    3   21    6 o  123.204   5.8630  6793.02  641.403   0.0000   0.0000  6793.02  641.403  ?   ?   123.204   5.8630      ?      ? 
1 1 1    3   21    7 o  154.011   4.2535 10582.20  546.982 10513.42  667.415 10722.90  954.587  153.464   4.8978  154.557   6.9557 -1.093338 8.507083 
1 1 1    3   21    8 o   65.629   2.8106  1920.70  163.564  1959.86  226.868  1878.31  236.031   66.333   3.8517   64.925   4.0942 1.408333 5.621269 
1 1 1    3   21    9 o   69.506   2.8199  2148.53  174.033  2148.53  174.033   0.0000   0.0000   69.506   2.8199  ?   ?       ?      ? 
1 1 1    3   21   10 o   88.987   2.7700  3450.19  206.159  3305.69  249.901  3758.04  364.761   86.183   3.2656   91.791   4.4753 -5.608589 5.540078 
1 1 1    3   21   11 o  191.990   6.0749 16694.15  1033.82 17697.71  1455.87 15673.38  1468.30  197.943   8.2832  186.038   8.8885 11.90500 12.14977 
1 1 1    3   21   12 o  112.235   3.8728  5641.79  385.763  5791.75  542.499  5488.40  548.657  113.762   5.3705  110.708   5.5813 3.054405 7.745569 
1 1 1    3   21   13 o   83.687   3.1880  3140.78  235.921  3352.27  327.137  2911.58  340.552   86.662   4.2512   80.712   4.7518 5.950592 6.375968 
1 1 1    3   21   14 o   53.985   2.0867  1277.91   96.960  1221.38  121.673  1376.28  160.497   52.391   2.6155   55.580   3.2521 -3.188843 4.173357 
1 1 1    3   21   15 o   70.686   2.6730  2323.75  152.923  2480.63  185.611  1992.23  269.824   74.640   2.8006   66.731   4.5537 7.909012 5.345988 
1 1 1    3   21   16 o   52.259   2.5365  1211.15  117.270  1127.22  157.809  1314.66  175.248   50.254   3.5365   54.263   3.6371 -4.009411 5.073046 
1 1 1    3   21   17 o   29.284   3.7458  383.484   97.400  383.484   97.400   0.0000   0.0000   29.284   3.7458  ?   ?       ?      ? 
1 1 1    3   21   19 o   28.077   3.6998  352.850   92.239   0.0000   0.0000  352.850   92.239  ?   ?    28.077   3.6998      ?      ? 
1 1 1    3   21   20 o   99.644   3.6272  4493.62  320.883  4580.74  453.835  4406.53  453.760  100.628   5.0792   98.660   5.1797 1.968719 7.254442 
1 1 1    3   21   21 o   42.303   2.4471  772.054   89.917  662.407  113.638  955.656  147.050   38.453   3.3282   46.153   3.5882 -7.700195 4.894103 
1 1 1    3   21   22 o   71.103   4.3078  2282.29  271.977   0.0000   0.0000  2282.29  271.977  ?   ?    71.103   4.3078      ?      ? 
1 1 1    3   21   23 o   11.159   2.8422   23.623   23.816   99.519   76.890   15.569   25.048   15.087   4.9600   7.2305   2.7769 7.856338 5.684463 
1 1 1    3   21   24 o  101.258   3.0623  4630.89  257.001  4606.48  311.741  4682.67  454.064  101.204   3.4691  101.312   5.0474 -0.1084824 6.124627 
1 1 1    3   21   25 o   70.575   1.9771  2230.57  123.869  2297.46  176.288  2165.35  174.086   71.625   2.7719   69.525   2.8199 2.100151 3.954147 
1 1 1    3   21   26 o   37.146   2.3876  660.091   67.887  705.856   79.841  540.661  128.978   39.753   2.2619   34.538   4.2056 5.215042 4.775280 
1 1 1    3   21   27 o   82.997   2.6956  3181.88  188.042  3327.04  234.488  2920.33  314.756   85.995   3.0709   80.000   4.4310 5.995247 5.391103 
1 1 1    3   21   28 f   20.604   1.8451  188.161   33.386  176.144   43.564  205.264   51.970   19.826   2.4745   21.381   2.7375 -1.554159 3.690141 
1 1 1    3   21   29 o   6.5262   1.7150   7.3980   8.9354   4.5691   9.4346   32.029   27.839   4.2837   1.6873   8.7688   2.9863 -4.485143 3.430015 
1 1 1    3   21   30 o   26.106   1.8190  309.083   41.441  288.314   63.559  324.441   54.656   25.304   2.8288   26.908   2.2875 -1.603819 3.637955 
1 1 1    3   21   31 o   14.370   1.9555  108.207   22.092   63.316   38.931  129.529   26.831   11.713   3.4852   17.026   1.7747 -5.313832 3.911056 
1 1 1    3   21   32 o   27.028   2.3103  337.092   53.564  318.415   86.376  348.763   68.278   26.309   3.6974   27.747   2.7712 -1.438145 4.620663 
1 1 1    3   21   33 o   46.536   2.1165  850.840   80.299  1370.54  156.456  664.992   93.561   54.774   3.2169   38.298   2.7512 16.47521 4.232944 
1 1 1    3   21   34 o   22.792   2.5159  184.262   43.301  389.462   95.116  130.618   48.633   29.009   3.6926   16.574   3.4182 12.43577 5.031800 
1 1 1    3   21   35 o   58.156   2.7503  1668.13  124.140  1372.90  229.174  1790.73  147.684   53.544   4.8203   62.768   2.6498 -9.224449 5.500576 
1 1 1    3   22    2 o  114.437   5.5451  5853.02  563.459  5853.02  563.459   0.0000   0.0000  114.437   5.5451  ?   ?       ?      ? 
1 1 1    3   22    3 o  132.572   4.3830  7868.46  515.872  7705.13  729.468  8031.86  729.638  131.184   6.2624  133.960   6.1341 -2.775299 8.766084 
1 1 1    3   22    4 o   73.144   4.1798  2384.24  271.469  2384.24  271.469   0.0000   0.0000   73.144   4.1798  ?   ?       ?      ? 
1 1 1    3   22    5 o   75.722   4.2665  2555.84  286.865  2555.84  286.865   0.0000   0.0000   75.722   4.2665  ?   ?       ?      ? 
1 1 1    3   22    6 o  120.654   5.7780  6512.41  619.023   0.0000   0.0000  6512.41  619.023  ?   ?   120.654   5.7780      ?      ? 
1 1 1    3   22    7 o   74.659   2.5335  2446.87  157.474  2382.98  190.687  2583.88  279.244   73.186   2.9343   76.132   4.1308 -2.945145 5.066918 
1 1 1    3   22    8 o   50.930   1.9931  1144.56   84.011  1128.41  101.454  1179.78  149.848   50.381   2.2679   51.478   3.2783 -1.096874 3.986271 
1 1 1    3   22    9 o  145.910   4.1736  9630.16  504.756  9793.47  615.481  9294.70  882.103  148.074   4.6811  143.745   6.9110 4.329163 8.347136 
1 1 1    3   22   10 o   62.796   2.4514  1779.13  125.296  1814.11  150.575  1700.39  225.922   63.857   2.6556   61.734   4.1214 2.122787 4.902883 
1 1 1    3   22   11 o   68.051   2.6284  2147.34  144.084  2277.82  173.928  1861.93  257.234   71.544   2.7378   64.557   4.4874 6.987068 5.256700 
1 1 1    3   22   12 o   18.372   2.7114  161.912   38.949  172.314   45.652  134.086   74.667   19.677   2.6128   17.066   4.7519 2.611385 5.422851 
1 1 1    3   22   13 o  159.026   4.5403 11568.99  597.361 11885.49  729.575 10925.24  1040.50  162.839   5.0458  155.212   7.5497 7.627014 9.080656 
1 1 1    3   22   14 o  190.345   6.1098 16631.71  1030.70 17647.37  1450.73 15596.52  1464.62  196.441   8.3170  184.249   8.9523 12.19272 12.21953 
1 1 1    3   22   15 o   71.268   2.6127  2313.97  152.713  2388.79  185.304  2155.59  269.614   73.199   2.8510   69.338   4.3791 3.861038 5.225414 
1 1 1    3   22   16 o   85.804   4.4407  3302.90  338.335  3302.90  338.335   0.0000   0.0000   85.804   4.4407  ?   ?       ?      ? 
1 1 1    3   22   17 o  111.656   5.3605  5625.99  531.462  5625.99  531.462   0.0000   0.0000  111.656   5.3605  ?   ?       ?      ? 
1 1 1    3   22   18 o   12.216   2.5981   52.221   25.574   40.702   28.414  101.340   58.677   9.5938   3.0021   14.838   4.2412 -5.244150 5.196220 
1 1 1    3   22   19 o  105.269   5.3238  5028.08  497.628  5028.08  497.628   0.0000   0.0000  105.269   5.3238  ?   ?       ?      ? 
1 1 1    3   22   20 o   55.971   2.8534  1411.78  141.561  1511.93  200.650  1312.52  199.749   57.975   3.8977   53.967   4.1685 4.008736 5.706860 
1 1 1    3   22   21 o   13.650   2.8119   90.667   31.470   98.885   34.315   47.192   78.927   14.640   2.7405   12.660   4.9109 1.979671 5.623841 
1 1 1    3   22   22 o   32.329   2.9040  471.560   83.313  494.650  119.229  449.528  116.465   33.109   4.0556   31.549   4.1574 1.559134 5.807917 
1 1 1    3   22   23 o   69.827   4.1132  2204.64  255.030   0.0000   0.0000  2204.64  255.030  ?   ?    69.827   4.1132      ?      ? 
1 1 1    3   22   24 o   31.085   2.5327  456.634   57.358  397.773  119.036  474.433   65.458   29.578   4.5323   32.592   2.2619 -3.013697 5.065352 
1 1 1    3   22   25 o   23.532   1.7132  249.749   35.412  210.486   50.537  287.620   49.634   21.685   2.6246   25.379   2.2025 -3.694376 3.426326 
1 1 1    3   22   26 o  114.050   2.6762  5894.60  270.981  6031.13  384.615  5760.02  381.850  115.380   3.7541  112.720   3.8151 2.660118 5.352446 
1 1 1    3   22   27 o   24.635   1.8439  274.872   39.686  289.490   52.537  255.444   60.564   25.431   2.3266   23.839   2.8612 1.592043 3.687763 
1 1 1    3   22   28 o   59.060   2.4711  1581.76  129.213  1436.12  181.759  1730.57  183.725   56.259   3.6384   61.861   3.3448 -5.601971 4.942239 
1 1 1    3   22   29 o   58.050   2.2474  1570.86  109.666  1358.55  180.174  1695.81  138.218   54.648   3.7131   61.452   2.5331 -6.803837 4.494830 
1 1 1    3   22   30 o   28.654   1.6741  371.636   42.108  309.177   59.748  433.277   59.355   26.214   2.5668   31.094   2.1498 -4.879635 3.348154 
1 1 1    3   22   31 o   32.845   1.5700  488.928   44.829  465.296   70.015  505.348   58.361   32.120   2.4549   33.569   1.9579 -1.449280 3.140052 
1 1 1    3   22   32 o   26.812   1.6941  325.580   40.160  300.087   57.822  349.339   55.821   25.770   2.5269   27.854   2.2570 -2.083752 3.388125 
1 1 1    3   22   33 o   57.212   2.2142  1520.02  108.218  1589.84  137.661  1407.08  175.088   59.213   2.6183   55.211   3.5714 4.001186 4.428354 
1 1 1    3   22   34 o   18.266   3.0082  142.749   39.979  200.126   91.554  129.230   44.441   19.994   5.1312   16.538   3.1411 3.455729 6.016338 
1 1 1    3   23    1 o   68.940   4.1048  2119.30  251.270   0.0000   0.0000  2119.30  251.270  ?   ?    68.940   4.1048      ?      ? 
1 1 1    3   23    2 o   35.537   3.5937  562.572  113.396   0.0000   0.0000  562.572  113.396  ?   ?    35.537   3.5937      ?      ? 
1 1 1    3   23    4 o  136.331   4.4976  8346.42  544.122  8001.31  768.523  8693.31  770.489  133.474   6.4845  139.187   6.2342 -5.712555 8.995222 
1 1 1    3   23    5 o   68.414   4.0670  2087.76  247.061  2087.76  247.061   0.0000   0.0000   68.414   4.0670  ?   ?       ?      ? 
1 1 1    3   23    6 o  136.771   3.9106  8419.10  444.588  8495.08  542.343  8263.43  776.281  137.933   4.4281  135.609   6.4468 2.324295 7.821115 
1 1 1    3   23    7 o   32.923   2.1528  493.437   52.718  502.877   60.267  462.680  108.788   33.635   2.0180   32.212   3.8035 1.422886 4.305669 
1 1 1    3   23    8 o   71.600   4.0864  2288.29  259.798  2288.29  259.798   0.0000   0.0000   71.600   4.0864  ?   ?       ?      ? 
1 1 1    3   23    9 o   92.421   3.0449  3897.54  230.690  4038.21  280.110  3600.98  406.708   95.189   3.3140   89.653   5.1090 5.536140 6.089701 
1 1 1    3   23   10 o   23.959   2.2313  234.700   44.154  202.939   52.178  314.814   82.868   21.350   2.7524   26.568   3.5128 -5.217926 4.462626 
1 1 1    3   23   11 o   62.670   2.7016  1748.82  150.335  1748.82  150.335   0.0000   0.0000   62.670   2.7016  ?   ?       ?      ? 
1 1 1    3   23   12 o   28.140   2.5049  406.886   46.324  442.050   52.514  283.560   98.346   31.528   1.8759   24.752   4.6453 6.775404 5.009724 
1 1 1    3   23   13 o   59.640   2.6985  1591.53  142.598  1596.17  195.521  1586.26  208.424   59.749   3.6854   59.533   3.9428 0.2160072 5.397021 
1 1 1    3   23   14 o  153.430   7.0140 10726.44  955.563 10726.44  955.563   0.0000   0.0000  153.430   7.0140  ?   ?       ?      ? 
1 1 1    3   23   15 o   46.909   3.3551  983.231  139.747  983.231  139.747   0.0000   0.0000   46.909   3.3551  ?   ?       ?      ? 
1 1 1    3   23   16 o   82.401   3.1843  3068.19  232.016  3261.51  321.113  2857.03  335.607   85.190   4.2451   79.612   4.7475 5.577896 6.368646 
1 1 1    3   23   17 o   27.078   1.5853  318.449   36.506  299.490   44.928  355.289   62.627   25.935   1.9510   28.222   2.4992 -2.286732 3.170499 
1 1 1    3   23   18 o   12.643   3.4504   45.743   55.503   67.881   79.085   24.255   77.914   13.608   4.9944   11.678   4.7621 1.930328 6.900890 
1 1 1    3   23   19 o   61.943   2.5201  1745.30  127.097  1780.55  152.883  1666.43  228.685   63.115   2.7280   60.770   4.2380 2.344711 5.040099 
1 1 1    3   23   20 o   36.729   2.8885  613.480   92.887  496.347  131.089  731.593  131.636   33.123   4.4571   40.334   3.6755 -7.210899 5.777088 
1 1 1    3   23   21 o   92.973   3.6135  3952.79  297.603  3758.06  428.217  4134.71  413.896   90.648   5.3201   95.298   4.8913 -4.650024 7.226936 
1 1 1    3   23   22 o   20.608   3.6152  201.417   65.833  200.734   94.176  202.070   92.064   20.571   5.1638   20.646   5.0611 -0.7519913E-01 7.230432 
1 1 1    3   23   23 o   25.323   4.6739  300.709  101.226   0.0000   0.0000  300.709  101.226  ?   ?    25.323   4.6739      ?      ? 
1 1 1    3   23   24 o   40.849   2.2348  737.303   66.849  773.199  144.742  727.570   75.369   41.328   3.9442   40.369   2.1026 0.9589882 4.469642 
1 1 1    3   23   25 o   71.515   2.4687  2369.87  148.456  2515.07  186.072  2115.58  246.248   74.832   2.8003   68.199   4.0664 6.632996 4.937351 
1 1 1    3   23   26 o   32.541   1.8422  473.412   52.383  466.170   68.037  483.955   82.086   32.264   2.3748   32.817   2.8170 -0.5524483 3.684474 
1 1 1    3   23   27 o   43.018   2.0161  858.392   73.558  734.430  118.167  936.818   93.990   40.306   3.3018   45.731   2.3147 -5.425190 4.032280 
1 1 1    3   23   28 o   50.318   2.0666  1145.07   89.194  1155.16  112.783  1128.21  145.740   50.718   2.5043   49.918   3.2880 0.7999191 4.133134 
1 1 1    3   23   29 o   35.843   1.6825  577.349   53.494  547.212   75.566  607.623   75.739   34.894   2.4388   36.792   2.3184 -1.897202 3.364948 
1 1 1    3   23   30 o   31.085   1.6944  437.248   46.407  373.322   65.296  502.497   65.967   28.748   2.5580   33.423   2.2228 -4.675129 3.388820 
1 1 1    3   23   31 o   21.568   1.6226  218.578   29.358  177.384   47.402  244.212   37.393   19.788   2.6978   23.348   1.8037 -3.559202 3.245186 
1 1 1    3   23   32 o   13.504   2.0457   86.090   23.794   88.169   33.564   83.990   33.736   13.679   2.8556   13.330   2.9301 0.3486710 4.091484 
1 1 1    3   23   33 o   43.273   1.7598  852.596   67.281  776.955   96.794  923.308   93.587   41.353   2.6360   45.192   2.3322 -3.838963 3.519635 
1 1 1    3   24    0 o   93.021   4.8879  3888.27  401.183   0.0000   0.0000  3888.27  401.183   93.021   4.8879   93.021   4.8879 -0.000000 0.000000 
1 1 1    3   24    2 o   53.582   2.7394  1285.80  129.837  1202.04  187.742  1362.58  179.754   51.889   4.0747   55.275   3.6624 -3.385818 5.478728 
1 1 1    3   24    4 o  146.081   6.7614  9626.73  877.032   0.0000   0.0000  9626.73  877.032  ?   ?   146.081   6.7614      ?      ? 
1 1 1    3   24    5 o  186.298   8.3848 15802.92  1387.04   0.0000   0.0000 15802.92  1387.04  ?   ?   186.298   8.3848      ?      ? 
1 1 1    3   24    6 o   9.1368   2.5631   38.166   21.638   38.166   21.638   0.0000   0.0000   9.1368   2.5631  ?   ?       ?      ? 
1 1 1    3   24    7 o   89.711   3.3631  3611.32  267.352  3835.68  375.603  3380.90  380.633   92.570   4.5695   86.851   4.9357 5.719711 6.726189 
1 1 1    3   24    8 o   39.738   1.8763  699.792   65.297  683.245   85.099  723.484  101.825   39.178   2.4462   40.297   2.8457 -1.118637 3.752617 
1 1 1    3   24    9 o   25.315   2.4026  305.706   41.374  316.718   46.620  264.866   89.778   26.684   1.9676   23.946   4.3838 2.737415 4.805148 
1 1 1    3   24   10 o   79.302   3.1229  2824.96  219.524  2930.43  305.587  2712.50  315.560   80.862   4.2560   77.741   4.5714 3.120819 6.245886 
1 1 1    3   24   11 o  133.824   6.2624  8116.12  744.142  8116.12  744.142   0.0000   0.0000  133.824   6.2624  ?   ?       ?      ? 
1 1 1    3   24   12 o   16.550   3.7521  127.386   53.869  127.386   53.869   0.0000   0.0000   16.550   3.7521  ?   ?       ?      ? 
1 1 1    3   24   13 o   68.504   2.7711  2093.13  168.558  2093.13  168.558   0.0000   0.0000   68.504   2.7711  ?   ?       ?      ? 
1 1 1    3   24   14 o   53.288   2.3876  1329.74  100.186  1408.85  119.201  1139.40  184.901   56.219   2.3879   50.357   4.1352 5.862141 4.775106 
1 1 1    3   24   15 o   53.992   2.2952  1252.53  102.808  1166.66  123.066  1450.89  187.040   51.117   2.7113   56.867   3.7042 -5.749393 4.590450 
1 1 1    3   24   16 o  116.920   3.9572  6149.20  410.836  6149.20  410.836   0.0000   0.0000  116.920   3.9572  ?   ?       ?      ? 
1 1 1    3   24   17 o   74.886   3.1353  2535.42  208.237  2389.42  293.802  2682.80  295.187   72.683   4.5524   77.089   4.3124 -4.405945 6.270620 
1 1 1    3   24   18 o   51.887   2.3734  1201.15  100.290  1190.83  119.753  1225.37  183.520   51.624   2.6125   52.150   3.9632 -0.5263138 4.746752 
1 1 1    3   24   19 o   50.235   2.0047  1095.15   87.599  968.815  111.081  1302.95  142.460   46.541   2.6879   53.929   2.9750 -7.387634 4.009437 
1 1 1    3   24   20 o   56.419   2.2232  1340.83  101.785  1226.15  119.339  1646.95  194.971   52.365   2.5666   60.474   3.6309 -8.108784 4.446443 
1 1 1    3   24   21 o  114.390   3.3828  5813.15  328.860  5466.80  404.669  6486.74  564.339  109.869   4.1480  118.911   5.3448 -9.041649 6.765574 
1 1 1    3   24   22 f   66.892   2.5009  2030.95  140.115  2062.82  172.536  1969.25  240.115   67.836   2.8644   65.949   4.1004 1.887314 5.001823 
1 1 1    3   24   23 f   73.778   3.0136  2447.02  197.424  2447.02  197.424   0.0000   0.0000   73.778   3.0136  ?   ?       ?      ? 
1 1 1    3   24   24 o   32.354   3.1476  471.714   90.427  471.714   90.427   0.0000   0.0000   32.354   3.1476  ?   ?       ?      ? 
1 1 1    3   24   25 o   4.1543   1.8882  -9.3524   15.206   0.0000   0.0000  -9.3524   15.206  ?   ?    4.1543   1.8882      ?      ? 
1 1 1    3   24   26 o   11.045   2.3715   53.026   24.888   43.187   31.669   68.915   40.246   9.8945   3.1783   12.195   3.5206 -2.300232 4.742980 
1 1 1    3   24   27 o   22.589   1.7698  229.829   35.396  240.577   49.038  218.138   51.144   23.154   2.3852   22.024   2.6152 1.129875 3.539534 
1 1 1    3   24   28 o   57.863   1.8401  1508.20   94.036  1309.69  130.854  1720.20  135.227   53.882   2.7350   61.845   2.4625 -7.962570 3.680248 
1 1 1    3   24   29 o   10.204   2.2630   45.936   22.857   36.475   30.442   58.162   34.606   9.2357   3.1229   11.173   3.2759 -1.936923 4.525929 
1 1 1    3   24   30 o   18.585   1.6737  154.515   26.531  151.333   33.051  160.281   44.492   18.356   2.0277   18.813   2.6634 -0.4569092 3.347418 
1 1 1    3   24   31 o   16.542   1.7185  120.857   24.649  111.324   31.157  136.804   40.298   15.714   2.2330   17.370   2.6126 -1.656881 3.436923 
1 1 1    3   24   32 o   27.332   1.8893  332.688   45.371  289.906   59.254  393.320   70.540   25.259   2.6419   29.405   2.7016 -4.146708 3.778693 
1 1 1    3   25    0 o   62.683   3.8149  1769.51  210.535   0.0000   0.0000  1769.51  210.535   62.683   3.8149   62.683   3.8149 -0.000000 0.000000 
1 1 1    3   25    1 o  124.563   4.2278  7003.51  467.467  7221.62  662.430  6787.13  659.776  126.523   5.8964  122.603   6.0605 3.920059 8.455617 
1 1 1    3   25    2 o   23.258   2.6520  231.434   45.115  273.750   96.278  219.528   51.068   24.315   4.6284   22.201   2.5905 2.113436 5.304090 
1 1 1    3   25    3 o   74.780   3.0531  2506.80  202.455  2664.79  287.159  2350.66  285.477   77.143   4.1922   72.416   4.4397 4.726845 6.106154 
1 1 1    3   25    4 o  126.105   6.0285  7189.56  675.032  7189.56  675.032   0.0000   0.0000  126.105   6.0285  ?   ?       ?      ? 
1 1 1    3   25    5 f   44.455   2.2918  910.511   82.169  954.528   98.908  812.467  147.617   46.298   2.4059   42.611   3.9015 3.687756 4.583691 
1 1 1    3   25    6 o   84.668   3.2919  3239.83  245.760  3483.21  337.274  2964.33  358.844   88.148   4.3091   81.187   4.9777 6.960701 6.583774 
1 1 1    3   25   10 o   77.172   3.0373  2658.96  208.127  2658.96  208.127   0.0000   0.0000   77.172   3.0373  ?   ?       ?      ? 
1 1 1    3   25   11 o   89.881   3.3034  3613.70  263.643  3613.70  263.643   0.0000   0.0000   89.881   3.3034  ?   ?       ?      ? 
1 1 1    3   25   12 o   46.771   2.3990  1026.53   90.528  1105.33  109.985  861.001  159.408   49.781   2.4882   43.762   4.1023 6.018658 4.797925 
1 1 1    3   25   13 o   60.611   2.3306  1556.61  118.203  1399.83  141.969  1910.88  213.411   55.969   2.8567   65.252   3.6833 -9.283318 4.661248 
1 1 1    3   25   14 o   30.899   2.3584  407.835   58.112  384.262   67.652  474.184  113.499   29.334   2.5973   32.464   3.9374 -3.129980 4.716858 
1 1 1    3   25   15 o   14.435   2.3660   97.140   29.912  116.209   42.735   78.825   41.881   15.834   3.1503   13.036   3.5310 2.798575 4.732046 
1 1 1    3   25   16 f   30.624   3.0734  452.065   76.783  562.928  103.055  313.730  115.118   35.428   3.2759   25.819   5.2012 9.609526 6.146847 
1 1 1    3   25   17 o   36.117   2.2664  587.070   59.796  588.513   67.608  581.886  128.148   36.327   2.0960   35.908   4.0192 0.4192734 4.532879 
1 1 1    3   25   18 o   14.198   2.7940   83.534   25.861   82.672   27.264   91.274   81.671   13.608   2.2564   14.788   5.1122 -1.179900 5.588000 
1 1 1    3   25   19 o   73.279   2.6559  2433.10  158.916  2450.61  190.962  2393.66  286.596   73.941   2.9085   72.618   4.4447 1.323502 5.311776 
1 1 1    3   25   20 o   73.854   2.6335  2431.37  161.141  2378.84  194.592  2546.00  287.450   72.808   3.0100   74.900   4.3221 -2.092026 5.266938 
1 1 1    3   25   21 o   56.782   2.5747  1510.87  117.149  1595.21  140.837  1321.46  211.053   59.673   2.6580   53.891   4.4105 5.781998 5.149496 
1 1 1    3   25   22 o   17.584   3.7193  145.144   56.258  145.144   56.258   0.0000   0.0000   17.584   3.7193  ?   ?       ?      ? 
1 1 1    3   25   23 o   29.999   3.0816  394.724   71.446  120.599   90.181  856.819  117.086   16.370   5.3712   43.628   3.0224 -27.25784 6.163144 
1 1 1    3   25   24 o   56.241   2.7391  1412.89  133.584  1037.92  177.441  1903.42  202.950   47.665   4.1924   64.816   3.5263 -17.15083 5.478264 
1 1 1    3   25   25 f   37.840   2.3598  640.462   72.047  630.112   85.337  666.147  134.436   37.460   2.5656   38.220   3.9614 -0.7594872 4.719577 
1 1 1    3   25   26 o   39.837   1.8030  720.770   58.433  732.163   70.165  694.986  105.550   40.459   1.9531   39.215   3.0313 1.244118 3.605978 
1 1 1    3   25   27 o   16.994   2.7768  133.053   29.734  132.952   31.790  133.755   84.054   17.219   2.0791   16.768   5.1497 0.4511623 5.553595 
1 1 1    3   25   28 o   20.632   2.7090  200.355   34.395  200.439   37.225  199.866   89.930   21.131   1.9839   20.132   5.0418 0.9985352 5.418053 
1 1 1    3   25   29 o   30.275   2.4354  413.910   65.469  413.910   65.469   0.0000   0.0000   30.275   2.4354  ?   ?       ?      ? 
1 1 1    3   25   30 o   44.601   2.3779  925.557   84.535  941.225  100.272  887.059  157.175   45.610   2.4759   43.593   4.0605 2.016930 4.755835 
1 1 1    3   25   31 o   19.095   1.9339  163.929   32.790  163.929   32.790   0.0000   0.0000   19.095   1.9339  ?   ?       ?      ? 
1 1 1    3   26    0 f   55.266   4.0294  1383.45  195.321   0.0000   0.0000  1383.45  195.321   55.266   4.0294   55.266   4.0294 -0.000000 0.000000 
1 1 1    3   26    1 o   73.334   3.0187  2410.30  196.514  2471.90  281.954  2352.11  274.039   74.243   4.2770   72.425   4.2613 1.818611 6.037467 
1 1 1    3   26    2 o   43.540   2.3794  861.915   89.555  924.347  116.781  772.786  139.533   45.523   2.8890   41.556   3.7815 3.967506 4.758780 
1 1 1    3   26    3 f   41.918   2.9613  844.000  100.533  466.212  145.268  1191.24  139.272   32.171   5.0853   51.665   3.0359 -19.49375 5.922545 
1 1 1    3   26    4 o   50.759   2.6652  1153.66  119.958  1231.56  170.601  1077.48  168.708   52.466   3.6620   49.051   3.8735 3.414181 5.330489 
1 1 1    3   26    5 f   27.131   2.5833  329.282   62.178  325.939   85.956  332.952   90.053   26.990   3.5866   27.271   3.7188 -0.2809448 5.166534 
1 1 1    3   26    6 o   20.868   2.5073  211.745   38.830  226.315   45.431  172.253   74.795   22.540   2.2700   19.196   4.4713 3.344410 5.014525 
1 1 1    3   26    7 o   56.049   2.6069  1401.30  129.739  1401.30  129.739   0.0000   0.0000   56.049   2.6069  ?   ?       ?      ? 
1 1 1    3   26    8 o   40.236   2.4242  721.885   86.612  721.885   86.612   0.0000   0.0000   40.236   2.4242  ?   ?       ?      ? 
1 1 1    3   26    9 f   77.608   3.1217  2723.25  214.363  2897.15  297.984  2536.74  308.605   80.243   4.1822   74.972   4.6357 5.270546 6.243423 
1 1 1    3   26   10 o   78.510   3.1889  2795.04  221.012  3093.83  309.764  2485.22  315.428   82.887   4.2088   74.133   4.7918 8.753387 6.377752 
1 1 1    3   26   11 o   72.798   3.1105  2406.39  199.731  2657.30  278.361  2140.12  286.751   76.816   4.0811   68.779   4.6953 8.036530 6.220990 
1 1 1    3   26   12 o   69.762   3.0168  2194.77  186.615  2039.55  260.440  2358.55  267.529   67.202   4.3645   72.321   4.1660 -5.119003 6.033622 
1 1 1    3   26   13 f   55.104   2.3122  1302.18  105.906  1203.00  126.843  1530.44  192.433   51.871   2.7540   58.337   3.7149 -6.466629 4.624384 
1 1 1    3   26   14 o  108.126   3.2052  5151.71  291.510  4869.98  354.763  5737.36  511.496  103.994   3.8419  112.257   5.1315 -8.263824 6.410323 
1 1 1    3   26   15 o   22.608   3.5184  241.529   68.733  229.185   97.119  253.917   97.288   22.003   5.0746   23.214   4.8750 -1.211212 7.036787 
1 1 1    3   26   16 o   53.356   2.3186  1230.28  102.701  1149.50  123.092  1415.34  186.305   50.677   2.7355   56.035   3.7444 -5.358013 4.637122 
1 1 1    3   26   17 o   29.942   1.8786  400.731   49.837  393.873   68.013  408.683   73.236   29.673   2.5813   30.212   2.7300 -0.5392666 3.757142 
1 1 1    3   26   18 o   12.358   3.0355   56.644   32.702   53.861   35.735   70.986   81.111   10.936   3.3576   13.781   5.0580 -2.844997 6.071004 
1 1 1    3   26   19 o   63.224   2.4596  1759.70  128.967  1688.68  155.222  1918.01  231.753   61.365   2.8487   65.082   4.0103 -3.716690 4.919129 
1 1 1    3   26   20 o   17.947   3.8995  151.565   60.365  151.565   60.365   0.0000   0.0000   17.947   3.8995  ?   ?       ?      ? 
1 1 1    3   26   21 o   24.822   3.3581  278.220   74.014  278.220   74.014   0.0000   0.0000   24.822   3.3581  ?   ?       ?      ? 
1 1 1    3   26   22 o   23.559   1.9422  249.353   40.597  262.221   57.766  236.794   57.067   24.165   2.6922   22.953   2.8001 1.212132 3.884377 
1 1 1    3   26   23 o   45.820   2.3533  926.329   88.387  890.908  105.396  1010.29  162.263   44.530   2.6655   47.109   3.8791 -2.579205 4.706604 
1 1 1    3   26   24 o   46.468   2.4949  1007.97   93.080  1049.25  111.600  913.609  168.717   48.313   2.6014   44.623   4.2581 3.690540 4.989883 
1 1 1    3   26   25 o   31.448   2.3671  416.319   61.118  369.098   72.050  537.481  115.412   28.600   2.8372   34.296   3.7898 -5.696209 4.734193 
1 1 1    3   26   26 o   83.157   2.9192  3199.43  201.332  3195.69  244.932  3207.24  353.525   83.703   3.2955   82.611   4.8194 1.092201 5.838412 
1 1 1    3   26   27 o   29.909   2.8372  455.509   61.794  498.912   72.977  345.553  116.155   33.239   2.4726   26.578   5.1074 6.660582 5.674440 
1 1 1    3   26   28 o   14.588   3.0531   86.012   36.975   70.594   41.916  140.087   78.497   12.249   3.6092   16.927   4.9254 -4.677623 6.106252 
1 1 1    3   26   29 o   17.395   2.1798  147.175   29.436  156.448   35.201  125.610   53.679   18.639   2.1269   16.150   3.8057 2.489279 4.359667 
1 1 1    3   27    0 o   49.228   3.9592  1102.85  170.488   0.0000   0.0000  1102.85  170.488   49.228   3.9592   49.228   3.9592 -0.000000 0.000000 
1 1 1    3   27    1 o   79.526   3.2053  2857.54  225.477  2564.82  317.993  3153.52  319.758   75.362   4.7521   83.691   4.3028 -8.329872 6.410665 
1 1 1    3   27    2 o   29.403   2.3734  369.172   57.395  434.948  106.485  342.239   68.139   31.123   3.8532   27.683   2.7721 3.440180 4.746735 
1 1 1    3   27    3 o   19.884   3.2038  189.887   54.989  154.616   85.352  214.916   71.900   18.214   5.0837   21.554   3.9005 -3.339243 6.407613 
1 1 1    3   27    4 o   78.037   3.0437  2723.53  210.905  2723.53  210.905   0.0000   0.0000   78.037   3.0437  ?   ?       ?      ? 
1 1 1    3   27    5 o  100.186   5.1511  4552.19  458.234  4552.19  458.234   0.0000   0.0000  100.186   5.1511  ?   ?       ?      ? 
1 1 1    3   27    6 o   39.193   2.0155  684.321   70.142  684.321   70.142   0.0000   0.0000   39.193   2.0155  ?   ?       ?      ? 
1 1 1    3   27    7 o   37.630   1.7937  630.755   57.808  626.742   72.622  637.694   95.506   37.495   2.1813   37.766   2.8480 -0.2712708 3.587378 
1 1 1    3   27    8 o   14.385   3.4717   96.546   43.836   96.546   43.836   0.0000   0.0000   14.385   3.4717  ?   ?       ?      ? 
1 1 1    3   27    9 o  125.319   3.6278  6990.20  381.741  6690.63  464.894  7610.30  668.861  121.726   4.3011  128.912   5.8433 -7.185982 7.255601 
1 1 1    3   27   10 o   34.410   2.5322  555.077   67.741  583.119   79.834  482.971  128.017   36.136   2.4881   32.684   4.4111 3.451588 5.064382 
1 1 1    3   27   11 o   11.249   2.9955   31.558   33.252   21.993   36.818   73.889   77.454   8.6945   3.3593   13.803   4.9606 -5.108770 5.990992 
1 1 1    3   27   12 o   35.427   2.3712  554.702   67.434  542.914   79.465  585.032  127.462   34.850   2.5680   36.004   3.9869 -1.154221 4.742375 
1 1 1    3   27   13 o   79.116   3.2173  2840.78  225.978  2776.46  316.639  2907.54  322.606   78.199   4.5601   80.032   4.5397 -1.832565 6.434539 
1 1 1    3   27   14 o   53.073   2.6237  1253.86  122.426  1165.25  160.200  1378.27  189.817   50.881   3.5459   55.265   3.8681 -4.383995 5.247471 
1 1 1    3   27   15 f   12.785   2.5421   86.946   27.754  100.281   29.679  -5.9834   78.347   14.985   2.2305   10.585   4.5688 4.400542 5.084199 
1 1 1    3   27   16 o   45.340   2.5207  919.287   98.913  895.522  125.766  957.826  160.154   44.647   3.1724   46.032   3.9182 -1.385109 5.041471 
1 1 1    3   27   17 o   40.202   1.7658  710.737   60.780  678.387   75.677  769.529  102.019   38.972   2.1869   41.432   2.7731 -2.459793 3.531640 
1 1 1    3   27   18 o   21.751   3.2617  213.290   62.995  213.290   62.995   0.0000   0.0000   21.751   3.2617  ?   ?       ?      ? 
1 1 1    3   27   19 o   57.671   3.7606  1508.29  192.573  1508.29  192.573   0.0000   0.0000   57.671   3.7606  ?   ?       ?      ? 
1 1 1    3   27   20 o   82.671   3.0993  3278.10  205.800  3536.54  249.878  2733.14  362.856   88.557   3.1778   76.785   5.3220 11.77173 6.198510 
1 1 1    3   27   21 o   22.104   3.0732  240.576   52.304  256.029   61.441  199.899   99.687   23.846   2.9017   20.362   5.4184 3.484716 6.146484 
1 1 1    3   27   22 o   17.407   3.1763  134.283   43.866  125.182   50.151  163.917   90.497   16.306   3.5633   18.507   5.2592 -2.200966 6.352676 
1 1 1    3   27   23 o   28.463   3.0836  434.807   61.712  496.064   72.554  274.558  117.350   33.230   2.4589   23.696   5.6558 9.534266 6.167171 
1 1 1    3   27   24 o   37.907   2.5486  681.752   76.044  715.612   90.336  599.412  140.874   39.855   2.5527   35.960   4.4119 3.894871 5.097166 
1 1 1    3   27   25 o   29.830   2.7426  411.328   70.061  410.792   88.266  412.242  115.183   29.964   3.3175   29.696   4.3682 0.2683125 5.485189 
1 1 1    3   27   26 o   24.265   2.0078  273.762   41.995  205.347   60.602  336.964   58.248   21.201   3.2192   27.330   2.4002 -6.129110 4.015542 
1 1 1    3   27   27 o   64.117   1.8300  1856.56  102.168  1829.32  131.756  1897.65  161.803   63.653   2.3311   64.581   2.8216 -0.9280396 3.660003 
1 1 1    3   27   28 o   41.794   2.0874  795.575   75.912  787.336   97.893  808.002  120.229   41.636   2.6479   41.951   3.2276 -0.3147964 4.174739 
1 1 1    3   28    0 o   60.568   4.0096  1661.79  213.467   0.0000   0.0000  1661.79  213.467   60.568   4.0096   60.568   4.0096 -0.000000 0.000000 
1 1 1    3   28    1 f   59.927   4.0378  1618.35  214.858  1618.35  214.858   0.0000   0.0000   59.927   4.0378  ?   ?       ?      ? 
1 1 1    3   28    2 o   72.559   2.9062  2355.68  187.238  2355.68  187.238   0.0000   0.0000   72.559   2.9062  ?   ?       ?      ? 
1 1 1    3   28    3 o   66.015   4.1565  1965.92  243.644  1965.92  243.644   0.0000   0.0000   66.015   4.1565  ?   ?       ?      ? 
1 1 1    3   28    4 o   25.260   2.9736  289.125   63.970  380.445   95.868  215.828   85.888   29.086   3.7120   21.435   4.6467 7.651192 5.947296 
1 1 1    3   28    5 o   91.446   3.3638  4100.33  242.908  4616.81  296.226  3040.17  424.406  101.458   3.2882   81.435   5.8693 20.02248 6.727586 
1 1 1    3   28    6 o   13.905   2.3154   77.027   30.763  152.137   49.542   29.892   39.246   18.431   3.0273   9.3801   3.5042 9.050414 4.630725 
1 1 1    3   28    7 o   51.693   2.3707  1211.58   94.661  1224.49  109.931  1174.57  186.176   52.373   2.3639   51.012   4.1102 1.360573 4.741492 
1 1 1    3   28    8 o   69.336   2.5060  2098.04  143.094  1997.47  170.891  2333.98  261.750   66.789   2.8816   71.882   4.1009 -5.093536 5.012065 
1 1 1    3   28    9 o   34.085   2.2349  518.586   67.641  518.586   67.641   0.0000   0.0000   34.085   2.2349  ?   ?       ?      ? 
1 1 1    3   28   10 o   39.331   2.2319  631.085   72.551  534.938   85.681  874.683  136.380   34.565   2.7916   44.096   3.4831 -9.530655 4.463779 
1 1 1    3   28   11 o   12.007   2.1414   68.929   22.794   54.478   36.213   78.412   29.335   11.005   3.3802   13.010   2.6298 -2.005280 4.282724 
1 1 1    3   28   12 o   14.731   2.7051  118.247   28.701  128.913   30.476   34.609   85.339   17.000   2.0190   12.463   5.0193 4.536980 5.410140 
1 1 1    3   28   13 o   53.408   2.6347  1266.69  123.715  1146.42  161.686  1436.56  192.151   50.425   3.6111   56.390   3.8375 -5.965614 5.269425 
1 1 1    3   28   14 o   89.625   3.0382  3673.80  226.044  3729.07  276.081  3561.40  393.711   91.013   3.4162   88.237   5.0251 2.775963 6.076357 
1 1 1    3   28   15 o   61.597   2.8394  1711.17  154.824  1555.90  210.252  1895.11  228.836   58.553   4.0440   64.641   3.9869 -6.087975 5.678835 
1 1 1    3   28   17 o   34.890   4.1120  554.354  127.393  554.354  127.393   0.0000   0.0000   34.890   4.1120  ?   ?       ?      ? 
1 1 1    3   28   18 o   69.126   3.1153  2189.46  190.819  2331.86  268.626  2044.42  271.108   71.477   4.2325   66.775   4.5724 4.702293 6.230628 
1 1 1    3   28   19 o   17.208   3.4258  127.290   63.093  238.643   90.036   19.851   88.439   22.392   4.6791   12.024   5.0049 10.36811 6.851532 
1 1 1    3   28   20 o   17.198   3.2033  152.751   51.314  191.551   62.639   73.583   89.474   20.257   3.6151   14.140   5.2893 6.116458 6.406682 
1 1 1    3   28   21 o   35.503   1.9892  569.133   62.294  577.278   83.798  559.072   93.134   35.820   2.6347   35.185   2.9810 0.6344643 3.978420 
1 1 1    3   28   22 o   47.517   2.3464  994.273   88.171  957.732  102.629  1097.25  172.287   46.137   2.5051   48.898   3.9681 -2.760399 4.692703 
1 1 1    3   28   23 o   30.900   1.7104  419.462   45.937  380.642   58.248  483.328   74.712   29.087   2.2552   32.712   2.5721 -3.624765 3.420816 
1 1 1    3   28   24 o   31.214   2.6408  460.717   64.620  475.225   76.230  423.667  121.818   32.401   2.6496   30.028   4.5688 2.372789 5.281528 
1 1 1    3   28   25 o   51.571   2.7980  1235.41  127.374  1226.86  171.011  1246.06  190.893   51.495   3.7400   51.648   4.1625 -0.1529770 5.595914 
1 1 1    3   28   26 o   10.304   2.6382   41.422   31.308   51.508   44.213   31.277   44.339   10.938   3.7625   9.6704   3.6992 1.268070 5.276421 
1 1 1    3   28   27 o   11.414   2.4858   63.182   27.084   72.755   31.556   36.399   52.780   12.385   2.9174   10.443   4.0257 1.942190 4.971659 
1 1 1    3   29    1 o  112.512   6.1535  5850.65  614.756   0.0000   0.0000  5850.65  614.756  ?   ?   112.512   6.1535      ?      ? 
1 1 1    3   29    2 f   63.614   2.5478  1846.17  131.801  1884.49  158.447  1760.10  237.468   64.885   2.7501   62.344   4.2897 2.541050 5.095578 
1 1 1    3   29    3 o  120.447   3.6397  6610.82  364.970  6580.75  444.806  6672.78  638.480  120.619   4.1531  120.276   5.9784 0.3434982 7.279371 
1 1 1    3   29    4 f   45.089   2.7578  916.688  110.351  877.316  153.613  958.673  158.628   44.085   3.9242   46.093   3.8758 -2.008080 5.515560 
1 1 1    3   29    5 o  104.828   3.8251  5037.41  355.777  5227.12  501.372  4844.99  504.937  106.892   5.2824  102.763   5.5337 4.128914 7.650157 
1 1 1    3   29    6 o   54.519   2.4755  1356.95  109.854  1388.24  132.234  1287.27  197.353   55.700   2.6737   53.339   4.1669 2.360527 4.950900 
1 1 1    3   29    7 o   85.692   2.8343  3249.01  202.865  3118.67  245.829  3527.25  359.182   83.294   3.3238   88.090   4.5920 -4.796272 5.668696 
1 1 1    3   29    8 o   29.428   2.2591  354.136   47.703  332.197   52.837  450.873  110.947   27.278   2.1814   31.579   3.9567 -4.300713 4.518243 
1 1 1    3   29    9 o  123.739   3.5555  6768.19  371.028  6290.72  451.641  7759.33  650.708  117.728   4.3204  129.750   5.6480 -12.02206 7.110963 
1 1 1    3   29   10 o   56.546   2.7458  1432.19  137.867  1432.19  137.867   0.0000   0.0000   56.546   2.7458  ?   ?       ?      ? 
1 1 1    3   29   11 o   51.541   2.3459  1153.01  100.153  1083.63  119.924  1312.95  182.083   49.177   2.7463   53.905   3.8041 -4.727795 4.691867 
1 1 1    3   29   12 o   43.303   4.0482  851.119  155.658   0.0000   0.0000  851.119  155.658  ?   ?    43.303   4.0482      ?      ? 
1 1 1    3   29   14 o   47.679   3.6113  1029.18  152.887  1029.18  152.887   0.0000   0.0000   47.679   3.6113  ?   ?       ?      ? 
1 1 1    3   29   15 o   25.533   1.9337  293.188   43.759  273.631   62.058  312.528   61.712   24.675   2.8324   26.392   2.6334 -1.717260 3.867473 
1 1 1    3   29   16 o   61.551   2.4751  1670.22  126.865  1590.10  153.059  1846.07  226.767   59.442   2.8999   63.659   4.0118 -4.216099 4.950108 
1 1 1    3   29   17 o   11.319   3.0453   32.680   34.112   23.865   37.624   73.402   80.866   8.8390   3.4012   13.799   5.0525 -4.960068 6.090668 
1 1 1    3   29   18 o   64.915   2.6883  1977.14  139.447  2063.28  166.833  1777.44  254.017   67.711   2.7748   62.118   4.6053 5.593685 5.376692 
1 1 1    3   29   19 o   30.578   2.4345  389.553   61.554  335.589   72.811  524.736  115.241   27.255   3.0086   33.901   3.8283 -6.645840 4.869020 
1 1 1    3   29   20 o   39.603   2.9485  722.693  103.410  785.765  146.883  660.709  145.613   41.374   3.9981   37.831   4.3348 3.543671 5.897089 
1 1 1    3   29   21 o   15.836   3.7861  113.821   63.590  131.542   90.450   96.501   89.419   16.681   5.3726   14.991   5.3360 1.689755 7.572212 
1 1 1    3   29   22 o   14.802   3.7170   94.006   62.159   68.316   89.335  118.117   86.545   13.709   5.2492   15.895   5.2640 -2.186433 7.433959 
1 1 1    3   29   23 o   34.361   2.5619  539.635   71.421  533.190   85.103  554.986  131.338   34.270   2.7967   34.452   4.2933 -0.1817589 5.123830 
1 1 1    3   29   24 o   11.437   3.9195   56.858   47.960   56.858   47.960   0.0000   0.0000   11.437   3.9195  ?   ?       ?      ? 
1 1 1    3   29   25 o   30.377   3.4958  426.143   94.294  426.143   94.294   0.0000   0.0000   30.377   3.4958  ?   ?       ?      ? 
1 1 1    3   30    0 o   83.105   3.3714  3177.15  243.303  3614.95  335.843  2693.59  352.959   89.459   4.2498   76.752   5.2349 -0.000000 0.000000 
1 1 1    3   30    1 o   54.239   2.3265  1302.19  102.133  1273.20  121.021  1373.92  190.382   53.344   2.5550   55.134   3.8888 -1.789955 4.653083 
1 1 1    3   30    2 o   69.574   2.5572  2199.35  148.798  2234.52  182.990  2130.72  255.640   70.587   2.9196   68.561   4.1992 2.025894 5.114408 
1 1 1    3   30    3 o   40.623   2.5313  766.959   84.290  809.836  103.010  680.074  146.635   42.522   2.7282   38.724   4.2646 3.798466 5.062554 
1 1 1    3   30    4 o  128.605   4.3853  7683.96  497.100  6559.90  693.374  8872.71  713.049  118.559   6.5864  138.652   5.7917 -20.09240 8.770673 
1 1 1    3   30    5 o   58.608   4.1325  1555.95  215.059   0.0000   0.0000  1555.95  215.059  ?   ?    58.608   4.1325      ?      ? 
1 1 1    3   30    6 o   45.760   1.9542  927.148   76.563  897.441   95.595  980.296  127.865   44.802   2.4030   46.719   3.0823 -1.916779 3.908335 
1 1 1    3   30    7 o   58.501   2.4487  1513.76  118.744  1463.45  143.073  1625.11  212.868   57.119   2.8209   59.882   4.0034 -2.762993 4.897410 
1 1 1    3   30    8 o   28.668   2.8145  397.074   60.416  420.707   71.304  336.923  113.754   30.637   2.6211   26.699   4.9815 3.937956 5.628991 
1 1 1    3   30    9 o   68.679   3.0397  2145.31  184.743  1911.70  255.053  2403.16  267.956   64.695   4.4399   72.663   4.1530 -7.967865 6.079497 
1 1 1    3   30   10 o   11.350   3.1095   38.517   40.357   37.145   46.801   42.495   79.698   10.281   3.8294   12.419   4.9002 -2.137536 6.219051 
1 1 1    3   30   12 o   15.326   2.2645  105.104   30.816  105.104   30.816   0.0000   0.0000   15.326   2.2645  ?   ?       ?      ? 
1 1 1    3   30   13 o   49.084   2.4365  1082.10   97.984  1069.42  117.510  1111.05  177.500   48.791   2.7124   49.377   4.0484 -0.5866508 4.873082 
1 1 1    3   30   14 o   17.494   3.1510  141.277   43.632  139.105   49.790  148.461   90.568   17.254   3.3708   17.734   5.3246 -0.4803734 6.301917 
1 1 1    3   30   15 o   33.384   2.4940  496.928   67.193  485.374   79.474  525.887  125.822   32.856   2.7242   33.912   4.1785 -1.056076 4.988099 
1 1 1    3   30   16 o   57.452   2.3261  1411.86  109.098  1296.01  128.604  1709.27  206.053   53.667   2.6987   61.237   3.7895 -7.569839 4.652211 
1 1 1    3   30   17 o   22.844   4.1900  246.488   81.858  246.488   81.858   0.0000   0.0000   22.844   4.1900  ?   ?       ?      ? 
1 1 1    3   30   18 o   47.317   2.5304  1039.80   97.119  1068.23  116.861  976.301  174.618   48.660   2.7047   45.974   4.2775 2.686485 5.060876 
1 1 1    3   30   19 o   52.224   2.4334  1210.77  105.875  1143.85  127.656  1358.25  189.508   50.223   2.8625   54.224   3.9359 -4.001011 4.866780 
1 1 1    3   30   20 o   32.315   2.7340  509.656   69.008  546.571   82.288  422.165  126.682   34.740   2.6676   29.890   4.7732 4.849813 5.468036 
1 1 1    3   30   21 o   6.7035   2.2423  -7.2653   18.777  -2.1944   19.393 -83.2763   75.084   5.2457   2.2687   8.1613   3.8685 -2.915601 4.484680 
1 1 1    3   30   22 o   43.191   3.6655  862.920  140.575  862.920  140.575   0.0000   0.0000   43.191   3.6655  ?   ?       ?      ? 
1 1 1    3   31    0 o   55.020   2.6088  1350.70  124.671  1222.77  161.952  1536.79  195.322   51.884   3.5536   58.156   3.8202 -0.000000 0.000000 
1 1 1    3   31    1 o   9.9301   2.5962   24.641   33.012 -11.5570   45.527   64.778   47.940   7.7591   3.4134   12.101   3.9128 -4.341925 5.192458 
1 1 1    3   31    2 o   81.710   2.8388  3014.60  193.256  2976.10  235.151  3094.73  339.211   81.236   3.2600   82.183   4.6484 -0.9469833 5.677565 
1 1 1    3   31    3 o   8.2231   2.2914   18.658   22.191   12.335   44.906   20.701   25.526   8.7806   3.6019   7.6656   2.8335 1.114952 4.582828 
1 1 1    3   31    4 o   67.622   2.5132  2008.59  140.731  1908.44  168.845  2236.48  254.705   65.147   2.9188   70.097   4.0921 -4.950020 5.026453 
1 1 1    3   31    5 o   49.912   2.4600  1128.07   99.991  1130.85  119.781  1121.66  181.612   50.195   2.6874   49.629   4.1212 0.5661201 4.920018 
1 1 1    3   31    6 o   14.685   5.1732   89.340   83.837   0.0000   0.0000   89.340   83.837  ?   ?    14.685   5.1732      ?      ? 
1 1 1    3   31    7 o   22.519   5.1026  242.717   99.670   0.0000   0.0000  242.717   99.670  ?   ?    22.519   5.1026      ?      ? 
1 1 1    3   31    8 o   18.511   2.7914  153.964   45.881   0.0000   0.0000  153.964   45.881  ?   ?    18.511   2.7914      ?      ? 
1 1 1    3   31    9 o   41.852   2.3427  784.514   87.060  784.514   87.060   0.0000   0.0000   41.852   2.3427  ?   ?       ?      ? 
1 1 1    3   31   10 o   20.666   4.8633  204.507   87.755  204.507   87.755   0.0000   0.0000   20.666   4.8633  ?   ?       ?      ? 
1 1 1    3   31   11 o   21.259   2.0877  210.894   37.413  165.652   54.606  250.922   51.364   18.864   3.3844   23.654   2.4455 -4.790554 4.175452 
1 1 1    3   31   12 o   40.799   2.2338  745.444   80.924  745.444   80.924   0.0000   0.0000   40.799   2.2338  ?   ?       ?      ? 
1 1 1    3   31   13 o   8.3120   2.6472 -11.3951   31.824  -8.6075   34.985 -24.7640   76.617   6.8165   2.9956   9.8074   4.3655 -2.990910 5.294429 
1 1 1    3   31   14 o   61.140   2.3492  1670.09  123.334  1599.44  154.374  1794.77  205.068   59.526   2.9207   62.753   3.6802 -3.227474 4.698349 
1 1 1    3   31   15 o   30.555   2.3101  392.864   50.896  372.461   56.603  479.011  116.309   28.817   2.2121   32.294   4.0561 -3.477045 4.620162 
1 1 1    3   31   16 o   16.997   3.2579  145.366   48.475  159.975   57.122  107.770   91.635   18.397   3.6258   15.597   5.4137 2.800057 6.515725 
1 1 1    3   31   17 o   39.053   2.5129  699.487   80.183  697.646   96.263  703.659  144.906   39.229   2.7635   38.877   4.1977 0.3524208 5.025710 
1 1 1    3   31   18 o   29.265   2.6320  381.660   63.037  361.747   74.918  429.940  116.654   28.195   2.9925   30.336   4.3307 -2.141199 5.263983 
1 1 1    3   31   19 o   33.488   1.7808  496.836   51.648  463.353   65.249  553.013   84.517   32.061   2.2920   34.916   2.7260 -2.855579 3.561554 
1 1 1    3   31   20 o   16.450   4.5422  131.991   68.532  131.991   68.532   0.0000   0.0000   16.450   4.5422  ?   ?       ?      ? 
1 1 1    3   31   21 o   12.908   4.3736   74.718   59.711   74.718   59.711   0.0000   0.0000   12.908   4.3736  ?   ?       ?      ? 
1 1 1    3   31   22 o   20.880   4.6569  214.765   84.142  214.765   84.142   0.0000   0.0000   20.880   4.6569  ?   ?       ?      ? 
1 1 1    3   32    0 o   71.444   3.0479  2324.74  191.348  2324.19  262.488  2325.37  279.528   71.494   4.1672   71.394   4.4490 -0.000000 0.000000 
1 1 1    3   32    1 o   22.224   2.1936  222.502   43.263  213.528   60.061  232.179   62.369   21.758   3.1087   22.690   3.0956 -0.9318523 4.387158 
1 1 1    3   32    2 o   37.474   2.2528  632.219   64.349  637.243  130.240  630.597   74.014   37.413   3.9204   37.535   2.2207 -0.1214714 4.505676 
1 1 1    3   32    3 o   21.535   3.5994  221.927   67.555  211.028   91.544  234.959  100.103   20.972   4.9885   22.097   5.1901 -1.125288 7.198807 
1 1 1    3   32    4 o   11.280   3.2633   22.151   52.684   43.883   69.461  -7.2842   80.840   11.908   4.6104   10.653   4.6196 1.254252 6.526534 
1 1 1    3   32    5 o   13.515   1.9568   78.999   22.865   56.576   29.105  115.145   36.953   11.016   2.9261   16.014   2.5988 -4.997756 3.913538 
1 1 1    3   32    6 o   41.479   2.6802  773.144   98.716  773.144   98.716   0.0000   0.0000   41.479   2.6802  ?   ?       ?      ? 
1 1 1    3   32    7 o   29.606   4.0925  400.395  107.588  400.395  107.588   0.0000   0.0000   29.606   4.0925  ?   ?       ?      ? 
1 1 1    3   32    8 o   52.339   2.4066  1233.26  100.138  1223.20  117.701  1259.63  190.550   52.190   2.5399   52.488   4.0885 -0.2980614 4.813201 
1 1 1    3   32    9 o   11.955   3.2569   25.266   52.456 -28.4656   70.060   93.819   79.135   9.2164   4.1331   14.693   5.0347 -5.477106 6.513892 
1 1 1    3   32   10 o   31.124   2.5101  417.918   63.557  386.869   74.835  498.276  120.394   29.284   2.8780   32.963   4.1133 -3.678881 5.020137 
1 1 1    3   32   11 o   43.004   2.8450  848.244  108.444  854.782  149.379  840.958  157.684   43.223   3.8922   42.785   4.1506 0.4379082 5.690065 
1 1 1    3   32   12 o   15.089   3.0177  106.584   39.019  106.584   39.019   0.0000   0.0000   15.089   3.0177  ?   ?       ?      ? 
1 1 1    3   32   13 o   43.679   2.0511  855.409   78.872  799.166  103.723  932.509  121.443   42.031   2.7792   45.327   3.0174 -3.296059 4.102281 
1 1 1    3   32   14 o   44.082   2.4902  888.797   89.561  883.763  107.311  900.355  162.584   44.165   2.7364   44.000   4.1614 0.1646461 4.980489 
1 1 1    3   32   15 o   34.330   2.2992  531.031   70.085  531.031   70.085   0.0000   0.0000   34.330   2.2992  ?   ?       ?      ? 
1 1 1    3   32   16 o   12.341   2.5659   71.392   28.790   67.069   51.369   73.373   34.762   12.236   4.0557   12.446   3.1444 -0.2099991 5.131823 
1 1 1    3   32   17 o   28.064   2.9302  381.438   63.250  394.227   75.294  350.776  116.584   29.425   2.8817   26.703   5.1029 2.722006 5.860396 
1 1 1    3   32   18 o   27.171   3.9456  343.646   95.193  343.646   95.193   0.0000   0.0000   27.171   3.9456  ?   ?       ?      ? 
1 1 1    3   32   19 o   46.691   3.8606  1015.22  160.058  1015.22  160.058   0.0000   0.0000   46.691   3.8606  ?   ?       ?      ? 
1 1 1    3   33    0 o   24.854   5.5218  317.696  106.504   0.0000   0.0000  317.696  106.504   24.854   5.5218   24.854   5.5218 -0.000000 0.000000 
1 1 1    3   33    1 f   63.303   2.6063  1844.44  133.509  1873.28  159.829  1777.84  242.850   64.474   2.7918   62.131   4.4019 2.343384 5.212598 
1 1 1    3   33    2 o   14.420   3.1638   60.653   43.173   21.872   49.772  178.488   86.759   9.6070   3.8459   19.234   5.0248 -9.626845 6.327652 
1 1 1    3   33    3 f   51.300   2.7109  1185.15  123.486  1185.15  123.486   0.0000   0.0000   51.300   2.7109  ?   ?       ?      ? 
1 1 1    3   33    4 f   54.331   2.2826  1349.10  103.202  1372.26  126.392  1302.77  178.762   55.235   2.5770   53.427   3.7682 1.808380 4.565101 
1 1 1    3   33    5 o   57.290   2.8082  1480.23  142.853  1480.23  142.853   0.0000   0.0000   57.290   2.8082  ?   ?       ?      ? 
1 1 1    3   33    6 o   31.872   2.4563  448.011   56.533  438.019   63.315  487.297  125.546   31.243   2.2823   32.501   4.3503 -1.258715 4.912605 
1 1 1    3   33    7 o   34.559   2.0345  540.497   62.260  550.237   85.415  529.455   90.942   34.917   2.7549   34.201   2.9946 0.7161980 4.069097 
1 1 1    3   33    8 o   20.500   5.3573  206.176   98.600   0.0000   0.0000  206.176   98.600  ?   ?    20.500   5.3573      ?      ? 
1 1 1    3   33    9 o   48.138   2.4814  1053.27   98.305  1041.10  118.406  1080.26  176.362   47.962   2.7803   48.314   4.1110 -0.3517799 4.962874 
1 1 1    3   33   10 o   40.972   2.2711  714.136   72.834  661.052   83.664  880.289  148.017   38.273   2.4619   43.671   3.8171 -5.398529 4.542111 
1 1 1    3   33   11 o   12.301   3.2601   56.907   44.882   59.870   52.725   49.110   85.527   11.831   4.1065   12.771   5.0644 -0.9397173 6.520125 
1 1 1    3   33   12 o   41.714   2.3534  769.070   76.389  740.781   88.135  854.486  153.150   40.511   2.4502   42.917   4.0188 -2.406372 4.706842 
1 1 1    3   33   13 o   26.165   4.9210  333.506  110.133  333.506  110.133   0.0000   0.0000   26.165   4.9210  ?   ?       ?      ? 
1 1 1    3   33   14 o   33.088   3.0681  514.680   90.049  534.087  126.446  494.710  128.270   33.772   4.2166   32.404   4.4579 1.367638 6.136212 
1 1 1    3   33   15 o   19.038   2.9391  165.243   49.685   0.0000   0.0000  165.243   49.685  ?   ?    19.038   2.9391      ?      ? 
1 1 1    3   33   16 o   14.549   4.7522   99.123   70.623   99.123   70.623   0.0000   0.0000   14.549   4.7522  ?   ?       ?      ? 
1 1 1    3   33   17 o   56.063   4.0864  1474.08  203.427  1474.08  203.427   0.0000   0.0000   56.063   4.0864  ?   ?       ?      ? 
1 1 1    3   34    0 o   12.066   3.2057   77.518   29.676   77.518   29.676   0.0000   0.0000   12.066   3.2057   12.066   3.2057 -0.000000 0.000000 
1 1 1    3   34    1 o   26.775   1.9540  320.343   45.903  353.406   71.829  297.520   59.679   27.899   2.8995   25.651   2.6202 2.248608 3.908052 
1 1 1    3   34    2 o   27.508   2.4934  355.603   57.994  378.769   73.309  316.859   94.807   28.889   2.8579   26.128   4.0865 2.761463 4.986708 
1 1 1    3   34    3 o   18.599   2.1613  151.733   31.929  140.220   37.694  180.974   60.071   17.631   2.4078   19.566   3.5898 -1.935356 4.322521 
1 1 1    3   34    4 o   14.069   3.2877   92.720   45.856  104.419   53.173   58.773   90.579   14.758   3.9707   13.380   5.2413 1.378027 6.575490 
1 1 1    3   34    5 o   18.772   2.9959  180.824   35.684  186.941   38.298  140.548   98.275   20.391   2.1152   17.152   5.6060 3.239069 5.991785 
1 1 1    3   34    6 o   12.989   3.2349   41.036   44.016   7.4931   50.920  140.176   87.541   8.9534   3.7671   17.024   5.2600 -8.070523 6.469819 
1 1 1    3   34    7 o   61.815   3.0324  1776.20  165.442  1526.56  227.099  2058.50  241.505   57.066   4.4818   66.565   4.0860 -9.498692 6.064812 
1 1 1    3   34    8 o   15.247   3.7113  104.496   60.204  102.552   78.523  107.268   93.778   14.956   5.0157   15.538   5.4716 -0.5818644 7.422676 
1 1 1    3   34    9 o   54.474   2.3215  1360.52  108.951  1365.65  138.593  1352.22  176.277   54.815   2.8474   54.134   3.6673 0.6815758 4.642934 
1 1 1    3   34   10 o   20.530   2.6885  141.167   38.964  108.973   42.422  314.889   98.543   15.151   3.2506   25.910   4.2833 -10.75877 5.377074 
1 1 1    3   34   11 o   14.391   3.2201  102.516   48.445  131.791   57.528   31.133   89.832   16.515   3.9716   12.266   5.0699 4.249173 6.440259 
1 1 1    3   34   12 o   34.600   2.9718  564.429   90.531  598.414  123.067  524.350  133.645   35.883   3.8625   33.317   4.5176 2.566822 5.943682 
1 1 1    3   34   13 o   25.126   4.5082  306.142   96.884  306.142   96.884   0.0000   0.0000   25.126   4.5082  ?   ?       ?      ? 
1 1 1    3   34   14 o   50.168   4.1135  1181.35  183.241  1181.35  183.241   0.0000   0.0000   50.168   4.1135  ?   ?       ?      ? 
1 1 1    3   35    0 o   10.470   4.0140   59.020   54.460   20.060   70.210  117.868   86.289   7.8761   4.9163   13.064   6.3466 -0.000000 0.000000 
1 1 1    3   35    1 o   40.823   1.8317  766.186   65.030  822.656   85.880  690.289   99.562   42.710   2.2645   38.937   2.8797 3.773060 3.663445 
1 1 1    3   35    2 o   18.201   3.1586  164.244   49.247  148.780   83.541  172.480   60.967   17.396   5.0868   19.006   3.7459 -1.609339 6.317177 
1 1 1    3   35    3 o   40.146   2.3578  735.819   79.719  754.481  136.777  726.218   98.104   40.319   3.8205   39.972   2.7640 0.3467522 4.715510 
1 1 1    3   35    4 o   22.861   1.5560  235.510   31.564  236.256   45.527  234.819   43.799   22.890   2.2400   22.832   2.1604 0.5741119E-01 3.112024 
1 1 1    3   35    5 o   31.815   1.5935  458.138   44.352  560.834   63.890  362.617   61.618   35.315   2.0375   28.316   2.4507 6.998831 3.187066 
1 1 1    3   35    6 o   10.754   2.7447   40.801   23.770   51.925   72.377   39.456   25.166   12.233   4.7146   9.2753   2.8117 2.957797 5.489377 
1 1 1    3   35    7 o   23.957   2.0995  274.559   41.543  304.436   52.039  222.063   68.980   25.979   2.2559   21.935   3.5416 4.043245 4.199020 
1 1 1    3   35    8 o   42.572   1.9171  821.991   72.388  864.870  105.361  783.654   99.625   43.618   2.7204   41.526   2.7019 2.091877 3.834128 
1 1 1    3   35    9 o   25.593   3.4775  322.555   76.337  344.830  101.539  293.597  115.770   27.077   4.2233   24.110   5.5259 2.966906 6.954996 
1 1 1    3   35   10 o   18.318   3.7562  165.168   64.339  144.771   85.326  192.050   97.955   17.125   5.1742   19.511   5.4463 -2.385872 7.512335 
1 1 1    3   36    0 o   16.008   4.2604  168.180   63.161  216.452   83.360  103.114   96.781   19.820   5.4767   12.196   6.5276 -0.000000 0.000000 
1 1 1    3   36    1 o   31.562   2.0858  455.487   58.329  493.733   83.110  418.362   81.882   32.900   2.8450   30.224   3.0511 2.675591 4.171655 
1 1 1    3   36    2 o   19.135   1.6394  167.378   27.446  136.553   39.150  197.170   38.488   17.349   2.5414   20.922   2.0717 -3.573322 3.278850 
1 1 1    4    0    0 o  194.194   5.8963 16858.24  1011.90 17477.66  1430.81 16238.41  1431.29  197.808   8.1779  190.580   8.4964 -0.000000 0.000000 
1 1 1    4    0    1 o  334.297   14.113 50175.52  4172.25 50175.52  4172.25   0.0000   0.0000  334.297   14.113  334.297   14.113 -0.000000 0.000000 
1 1 1    4    0    2 f  207.097   8.8600 19191.96  1622.48 19191.96  1622.48   0.0000   0.0000  207.097   8.8600  207.097   8.8600 -0.000000 0.000000 
1 1 1    4    0    3 o   90.573   4.2902  3668.65  343.270  3668.65  343.270   0.0000   0.0000   90.573   4.2902   90.573   4.2902 -0.000000 0.000000 
1 1 1    4    0    4 o  126.312   5.6449  7133.05  630.237  7133.05  630.237   0.0000   0.0000  126.312   5.6449  126.312   5.6449 -0.000000 0.000000 
1 1 1    4    0    5 o  378.534   15.993 64519.99  5353.67 64519.99  5353.67   0.0000   0.0000  378.534   15.993  378.534   15.993 -0.000000 0.000000 
1 1 1    4    0    6 o  113.960   5.1854  5807.78  522.233  5807.78  522.233   0.0000   0.0000  113.960   5.1854  113.960   5.1854 -0.000000 0.000000 
1 1 1    4    0    7 o   55.646   3.1588  1388.74  154.928  1388.74  154.928   0.0000   0.0000   55.646   3.1588   55.646   3.1588 -0.000000 0.000000 
1 1 1    4    0    8 o  162.345   5.0191 11803.44  720.100 11459.72  1019.66 12145.44  1017.09  159.951   7.2127  164.739   6.9816 -0.000000 0.000000 
1 1 1    4    0    9 o  216.861   6.5578 21066.79  1257.16 21665.09  1779.83 20471.10  1775.95  219.977   9.1480  213.746   9.3986 -0.000000 0.000000 
1 1 1    4    0   10 o  385.250   16.257 66753.96  5538.55   0.0000   0.0000 66753.96  5538.55  385.250   16.257  385.250   16.257 -0.000000 0.000000 
1 1 1    4    0   11 o  167.816   5.7986 12811.24  842.300 10187.45  1207.22 15300.18  1175.79  150.518   9.1090  185.115   7.1777 -0.000000 0.000000 
1 1 1    4    0   12 o   63.971   2.1455  1783.71  117.832  1649.36  147.722  2018.72  195.375   60.760   2.7509   67.182   3.2932 -0.000000 0.000000 
1 1 1    4    0   13 o   10.696   2.1499   61.318   17.406   60.176   22.390   63.061   27.670   10.756   2.7109   10.635   3.3376 -0.000000 0.000000 
1 1 1    4    0   14 o  534.760   13.846 130093.90  6137.07 133051.80  7520.85 124199.00 10617.02  545.249   15.563  524.271   22.906 -0.000000 0.000000 
1 1 1    4    0   15 o  206.872   8.9200 19147.79  1631.60 19147.79  1631.60   0.0000   0.0000  206.872   8.9200  206.872   8.9200 -0.000000 0.000000 
1 1 1    4    0   16 o  282.990   12.030 35886.65  3010.37 35886.65  3010.37   0.0000   0.0000  282.990   12.030  282.990   12.030 -0.000000 0.000000 
1 1 1    4    0   17 o  167.057   7.4410 12488.30  1098.79 12488.30  1098.79   0.0000   0.0000  167.057   7.4410  167.057   7.4410 -0.000000 0.000000 
1 1 1    4    0   18 o  215.948   6.5265 20797.79  1248.87 20797.79  1248.87   0.0000   0.0000  215.948   6.5265  215.948   6.5265 -0.000000 0.000000 
1 1 1    4    0   19 o   90.755   3.1775  3672.08  255.346  3672.08  255.346   0.0000   0.0000   90.755   3.1775   90.755   3.1775 -0.000000 0.000000 
1 1 1    4    0   20 o  197.656   5.2071 17402.16  862.760 17256.50  1060.08 17687.94  1484.81  196.658   6.0839  198.654   8.4524 -0.000000 0.000000 
1 1 1    4    0   21 o  139.343   3.7666  8561.33  442.988  8304.85  545.741  9056.74  758.481  136.439   4.5159  142.247   6.0297 -0.000000 0.000000 
1 1 1    4    0   22 o   73.099   2.2902  2314.78  143.286  2116.28  178.300  2676.69  240.760   68.831   2.9294   77.368   3.5212 -0.000000 0.000000 
1 1 1    4    0   23 o  185.952   5.7194 15529.44  940.088 15967.85  1335.98 15099.45  1323.08  188.586   8.0111  183.317   8.1651 -0.000000 0.000000 
1 1 1    4    0   24 o  167.206   5.2326 12555.73  773.184 12326.82  1099.38 12779.76  1087.61  165.661   7.5089  168.751   7.2894 -0.000000 0.000000 
1 1 1    4    0   25 o  369.664   7.8292 61655.81  2564.57 61185.09  3628.59 62125.63  3625.11  368.225   11.121  371.104   11.023 -0.000000 0.000000 
1 1 1    4    0   26 o  225.838   4.8411 22825.66  968.678 22516.84  1371.53 23133.02  1368.31  224.296   6.9013  227.381   6.7908 -0.000000 0.000000 
1 1 1    4    0   27 o   60.829   1.8169  1653.45   97.685  1630.26  139.779  1675.59  136.571   60.403   2.6173   61.255   2.5206 -0.000000 0.000000 
1 1 1    4    0   28 o  158.960   4.3225 11317.54  575.683 11292.76  708.349 11365.74  988.011  158.954   5.0301  158.967   7.0309 -0.000000 0.000000 
1 1 1    4    0   29 o   8.1467   2.6428   42.511   20.496   41.937   25.747   43.503   33.865   8.1418   3.4857   8.1517   3.9732 -0.000000 0.000000 
1 1 1    4    0   30 o  147.690   4.7610  9857.09  621.093  9753.66  889.567  9955.45  867.563  146.883   6.8546  148.497   6.6094 -0.000000 0.000000 
1 1 1    4    0   31 o  138.734   6.4810  8699.94  794.411  8699.94  794.411   0.0000   0.0000  138.734   6.4810  138.734   6.4810 -0.000000 0.000000 
1 1 1    4    0   32 o   78.213   4.3905  2760.73  302.717  2760.73  302.717   0.0000   0.0000   78.213   4.3905   78.213   4.3905 -0.000000 0.000000 
1 1 1    4    0   33 o   70.873   2.3416  2235.75  140.967  2185.73  175.752  2325.96  236.041   69.868   2.8436   71.877   3.7212 -0.000000 0.000000 
1 1 1    4    0   34 o   6.7200   2.3672   29.808   17.862   35.942   22.405   19.112   29.588   7.5123   3.2546   5.9277   3.4382 -0.000000 0.000000 
1 1 1    4    0   35 f   64.347   2.5995  1872.36  147.136  1756.86  208.961  1985.95  207.215   62.318   3.8089   66.377   3.5387 -0.000000 0.000000 
1 1 1    4    0   36 o   55.695   2.4361  1403.32  118.967  1553.67  169.998  1259.02  166.545   58.699   3.2851   52.692   3.5982 -0.000000 0.000000 
1 1 1    4    0   37 o   31.510   3.0179  455.668   82.659  455.668   82.659   0.0000   0.0000   31.510   3.0179   31.510   3.0179 -0.000000 0.000000 
1 1 1    4    0   38 o   33.435   1.9837  525.508   54.952  571.042   69.966  452.196   88.779   35.586   2.2344   31.284   3.2784 -0.000000 0.000000 
1 1 1    4    0   39 o   31.506   2.1040  482.415   52.872  554.802   67.448  367.045   85.151   35.074   2.1851   27.938   3.5962 -0.000000 0.000000 
1 1 1    4    0   40 o   42.054   2.0509  820.179   72.138  865.935   91.092  743.218  118.138   43.845   2.3553   40.263   3.3582 -0.000000 0.000000 
1 1 1    4    0   41 o   4.6824   2.1795  -4.8085   22.339  -3.6840   28.138  -6.7256   36.739   4.4126   2.8898   4.9521   3.2635 -0.000000 0.000000 
1 1 1    4    0   42 o   5.7266   3.2615   19.304   25.913   19.304   25.913   0.0000   0.0000   5.7266   3.2615   5.7266   3.2615 -0.000000 0.000000 
1 1 1    4    0   43 o   54.508   2.1820  1324.76  101.466  1247.47  126.803  1462.35  169.181   52.467   2.7389   56.549   3.3974 -0.000000 0.000000 
1 1 1    4    1    0 o  223.446   6.7394 22352.56  1331.17 21708.88  1882.44 22996.40  1882.68  220.183   9.6708  226.708   9.3890 -0.000000 0.000000 
1 1 1    4    1    1 o  116.530   2.3927  6057.38  242.048  5914.69  382.759  6152.46  312.457  115.372   3.7363  117.687   2.9900 -2.314308 4.785402 
1 1 1    4    1    2 o  390.467   7.5162 68626.73  2543.66 70390.98  3284.04 65981.11  4021.54  397.102   9.3137  383.833   11.800 13.26837 15.03242 
1 1 1    4    1    3 o  355.180   14.958 56805.26  4717.43   0.0000   0.0000 56805.26  4717.43  ?   ?   355.180   14.958      ?      ? 
1 1 1    4    1    4 o  444.691   10.542 84237.52  3998.70 106879.00  6927.70 72925.30  4896.77  486.563   16.035  402.819   13.690 83.74408 21.08418 
1 1 1    4    1    5 o  394.278   11.771 70390.69  4120.02 72170.66  5828.88 68613.51  5824.31  399.355   16.438  389.201   16.853 10.15439 23.54213 
1 1 1    4    1    6 o  365.822   7.6744 60007.39  2492.60 61023.88  3525.84 58991.81  3524.29  368.949   10.762  362.694   10.943 6.254242 15.34878 
1 1 1    4    1    7 o  179.092   4.7460 14393.49  709.484 14079.02  1228.30 14550.93  869.135  177.454   7.7953  180.731   5.4159 -3.276398 9.492053 
1 1 1    4    1    8 o   64.413   2.0661  1823.38  111.165  1903.22  195.382  1785.17  135.178   65.435   3.3627   63.391   2.4015 2.043350 4.132229 
1 1 1    4    1    9 o  425.803   11.033 82133.65  3925.74 81583.87  6798.18 82408.70  4808.52  423.392   18.083  428.213   12.646 -4.821014 22.06621 
1 1 1    4    1   10 o  389.121   11.419 67725.90  3945.61   0.0000   0.0000 67725.90  3945.61  ?   ?   389.121   11.419      ?      ? 
1 1 1    4    1   11 o  428.639   8.1014 81901.73  3023.20 81263.55  3901.72 82860.50  4782.34  426.799   10.295  430.479   12.511 -3.679993 16.20279 
1 1 1    4    1   12 o   88.094   1.9275  3451.70  148.187  3418.78  231.484  3474.55  192.891   87.735   2.9714   88.454   2.4559 -0.7181625 3.854956 
1 1 1    4    1   13 o  345.180   7.0898 53128.87  2172.36 51537.76  3067.75 54729.23  3076.64  339.976   10.162  350.384   9.8889 -10.40842 14.17954 
1 1 1    4    1   14 o  198.064   4.1601 17444.33  731.611 17297.76  1030.64 17593.21  1038.72  197.226   5.8851  198.903   5.8813 -1.677399 8.320116 
1 1 1    4    1   15 f  220.336   4.2635 21518.21  818.658 21192.58  1056.77 22006.92  1294.61  218.300   5.4518  222.372   6.5565 -4.072403 8.527043 
1 1 1    4    1   16 o  392.728   8.1884 68983.56  2855.16 67926.70  4041.75 70036.30  4033.89  389.701   11.680  395.756   11.479 -6.055145 16.37683 
1 1 1    4    1   17 o   71.884   2.3411  2318.59  141.052  2366.49  173.905  2226.49  241.145   72.989   2.6833   70.778   3.8370 2.211433 4.682175 
1 1 1    4    1   18 o  119.641   3.4084  6406.09  341.094  6484.50  418.765  6251.51  587.961  120.776   3.9049  118.506   5.5876 2.270035 6.816825 
1 1 1    4    1   19 o  282.599   5.9639 35719.75  1496.52 35884.60  2118.84 35555.66  2113.98  283.252   8.4244  281.946   8.4440 1.306030 11.92778 
1 1 1    4    1   20 o   95.366   2.3183  4042.57  196.294  4061.46  279.660  4024.23  275.587   95.585   3.2950   95.147   3.2620 0.4379349 4.636542 
1 1 1    4    1   21 o   65.565   1.3918  1916.94   80.214  1964.61  106.919  1855.56  121.322   66.504   1.8106   64.626   2.1142 1.878044 2.783520 
1 1 1    4    1   22 o  113.410   2.0065  5719.94  200.198  5733.01  265.860  5702.83  304.252  113.570   2.6364  113.251   3.0256 0.3198776 4.013037 
1 1 1    4    1   23 f  189.386   3.7279 16028.98  613.697 15891.67  970.440 16120.49  792.225  188.609   5.7946  190.164   4.6918 -1.555389 7.455849 
1 1 1    4    1   24 o  179.324   3.8775 14365.56  617.192 14831.42  873.881 13901.91  871.804  182.242   5.4003  176.407   5.5657 5.834946 7.755013 
1 1 1    4    1   25 o   49.793   1.3487  1080.75   57.503  1027.04   71.531  1178.87   96.682   48.082   1.6754   51.504   2.1141 -3.422203 2.697479 
1 1 1    4    1   26 o  144.194   2.4489  9301.45  309.707  9574.15  410.740  8942.08  471.506  146.688   3.1535  141.699   3.7474 4.988846 4.897710 
1 1 1    4    1   27 o   90.832   1.7267  3688.98  137.599  3815.72  182.897  3523.68  208.868   92.651   2.2232   89.013   2.6426 3.638191 3.453389 
1 1 1    4    1   28 o  176.574   3.1436 13925.01  492.679 14409.63  698.246 13444.50  695.270  179.649   4.3772  173.498   4.5131 6.151260 6.287130 
1 1 1    4    1   29 o   22.811   1.2125  231.768   24.489  223.442   35.616  239.234   33.727   22.421   1.7890   23.202   1.6371 -0.7809715 2.424996 
1 1 1    4    1   30 o  106.245   2.3295  5042.67  215.365  5056.60  278.402  5021.90  339.852  106.487   2.9444  106.004   3.6106 0.4831848 4.658964 
1 1 1    4    1   31 o  126.618   3.2556  7014.81  318.239  6829.72  366.149  7586.46  643.496  123.645   3.3350  129.592   5.5922 -5.946434 6.511144 
1 1 1    4    1   32 o   69.789   2.5436  2223.78  144.082  2081.00  259.306  2287.54  173.296   67.996   4.2948   71.582   2.7265 -3.586098 5.087157 
1 1 1    4    1   33 o   27.882   1.3766  347.400   33.186  351.203   42.482  341.444   53.156   28.089   1.7032   27.675   2.1632 0.4147930 2.753220 
1 1 1    4    1   34 o   29.692   1.2117  392.760   31.929  382.068   45.461  403.168   44.853   29.292   1.7479   30.093   1.6786 -0.8014622 2.423346 
1 1 1    4    1   35 o   45.931   1.4567  947.583   58.364  903.584   90.316  979.131   76.477   44.988   2.2609   46.875   1.8374 -1.887287 2.913389 
1 1 1    4    1   36 o   8.8431   1.8488   34.537   16.226   49.193   23.018   20.061   22.876   10.285   2.5363   7.4009   2.6907 2.884447 3.697665 
1 1 1    4    1   37 o   33.644   1.7031  495.100   45.581  480.980   53.303  533.521   87.924   32.833   1.8283   34.455   2.8739 -1.622036 3.406159 
1 1 1    4    1   38 o   11.830   1.6294   65.126   16.620   50.425   24.054   78.554   22.989   10.400   2.6092   13.261   1.9523 -2.861620 3.258772 
1 1 1    4    1   39 o   29.613   1.2742  391.663   33.499  382.219   47.363  401.117   47.387   29.254   1.8233   29.973   1.7805 -0.7186089 2.548497 
1 1 1    4    1   40 o   17.172   1.4077  132.432   21.221  158.590   30.512  107.924   29.534   18.831   1.8248   15.513   2.1440 3.318079 2.815448 
1 1 1    4    1   41 o   6.8012   1.9573   8.9780   17.689   9.1045   21.593   8.7199   30.843   6.3313   2.5336   7.2711   2.9842 -0.9397359 3.914656 
1 1 1    4    1   42 o   19.550   2.6826  178.528   34.770  183.193   84.149  177.567   38.182   19.245   4.9087   19.854   2.1658 -0.6089935 5.365292 
1 1 1    4    1   43 o   28.533   2.2132  352.665   44.159  408.659  103.690  340.259   48.806   29.567   3.9495   27.498   1.9989 2.069159 4.426478 
1 1 1    4    2    0 o   47.850   2.9361  1028.26  123.676  1028.26  123.676   0.0000   0.0000   47.850   2.9361   47.850   2.9361 -0.000000 0.000000 
1 1 1    4    2    1 o  354.453   7.4543 56246.85  2341.17 60436.95  3311.07 52057.52  3310.76  367.765   10.139  341.142   10.930 26.62357 14.90859 
1 1 1    4    2    2 o  343.133   13.653 53546.29  4154.99 56497.54  5878.30 50599.56  5873.79  352.809   18.764  333.457   19.838 19.35156 27.30621 
1 1 1    4    2    3 o  210.865   5.5120 19836.49  972.867 19872.82  1192.14 19764.06  1683.30  211.293   6.3541  210.437   9.0085 0.8557892 11.02398 
1 1 1    4    2    4 f  198.375   4.1980 17515.52  739.218 18063.16  1046.91 16971.01  1043.92  201.474   5.8520  195.275   6.0205 6.198944 8.396008 
1 1 1    4    2    5 o  417.306   12.689 79300.85  4690.08 73003.48  6636.71 85583.30  6628.84  400.325   18.670  434.287   17.190 -33.96146 25.37877 
1 1 1    4    2    6 o  131.959   3.5826  7745.93  395.675  7739.87  484.451  7758.08  685.755  131.932   4.1354  131.985   5.8514 -0.5244446E-01 7.165194 
1 1 1    4    2    7 o  324.325   9.6408 47222.77  2776.39   0.0000   0.0000 47222.77  2776.39  ?   ?   324.325   9.6408      ?      ? 
1 1 1    4    2    8 o  203.516   4.3419 18455.77  784.597 18309.16  1110.61 18601.83  1108.57  202.705   6.1704  204.326   6.1102 -1.620911 8.683747 
1 1 1    4    2    9 o  376.125   9.7176 63930.99  3053.02 62838.27  5279.77 64479.91  3742.09  372.828   15.949  379.421   11.107 -6.592896 19.43521 
1 1 1    4    2   10 o  370.154   9.5241 61627.80  2948.40 60836.95  5094.25 62026.14  3615.49  367.744   15.601  372.564   10.929 -4.820313 19.04813 
1 1 1    4    2   11 f  225.302   5.7820 22251.85  1099.49 23725.77  1900.59 21510.49  1347.93  230.726   9.2770  219.879   6.9040 10.84666 11.56407 
1 1 1    4    2   12 o  401.683   10.250 72456.40  3441.24 71742.77  5958.00 72813.65  4215.49  399.583   16.792  403.783   11.757 -4.200104 20.49921 
1 1 1    4    2   13 o  283.699   4.9359 35806.29  1243.40 35838.27  1760.25 35774.44  1756.61  283.825   6.9845  283.573   6.9763 0.2521667 9.871812 
1 1 1    4    2   14 o  431.602   7.3386 83155.54  2811.69 80999.13  3978.28 85307.73  3974.39  425.979   10.518  437.224   10.237 -11.24481 14.67728 
1 1 1    4    2   15 o  139.787   2.8437  8690.83  344.289  8648.69  550.727  8717.86  441.113  139.494   4.4463  140.079   3.5464 -0.5850372 5.687390 
1 1 1    4    2   16 o  201.287   3.8988 17840.38  686.167 17058.57  887.219 19004.02  1082.40  195.878   5.1011  206.696   5.8975 -10.81859 7.797548 
1 1 1    4    2   17 o  109.917   2.3404  5342.47  224.765  5227.33  291.392  5511.60  353.175  108.469   3.0254  111.364   3.5716 -2.894699 4.680734 
1 1 1    4    2   18 o  252.868   5.3765 28530.25  1207.20 28545.08  1709.36 28515.50  1705.13  252.932   7.6111  252.803   7.5961 0.1286316 10.75308 
1 1 1    4    2   19 f  403.879   8.5201 73543.87  3055.40 74220.48  4327.42 72871.27  4314.60  405.750   12.011  402.007   12.087 3.743652 17.04012 
1 1 1    4    2   20 o  152.246   3.8572 10268.95  455.742 10207.98  528.070 10446.90  902.195  151.494   3.9256  152.998   6.6410 -1.503342 7.714460 
1 1 1    4    2   21 o  147.432   2.4847  9694.84  321.893  9855.93  427.573  9484.10  489.046  148.872   3.2345  145.993   3.7725 2.878601 4.969324 
1 1 1    4    2   22 o  147.486   2.6763  9679.77  350.464  9835.08  497.605  9526.90  493.680  148.661   3.7696  146.311   3.8000 2.350525 5.352591 
1 1 1    4    2   23 o  105.854   2.0182  4982.72  189.529  5261.86  269.667  4710.25  266.430  108.787   2.7917  102.920   2.9154 5.866760 4.036455 
1 1 1    4    2   24 o  130.859   2.2575  7653.04  259.338  7866.92  344.671  7373.96  393.722  132.998   2.9186  128.720   3.4448 4.278458 4.514925 
1 1 1    4    2   25 o  155.176   3.1218 10729.04  422.376 10693.98  547.404 10780.62  663.999  154.926   3.9792  155.426   4.8113 -0.4996338 6.243599 
1 1 1    4    2   26 o   51.308   1.4545  1169.84   65.501  1169.73   86.321  1169.99  100.567   51.309   1.8947   51.308   2.2074 0.1426697E-02 2.909054 
1 1 1    4    2   27 o   99.453   1.9318  4398.73  170.480  4625.20  243.013  4179.27  239.223  101.976   2.6838   96.930   2.7795 5.046783 3.863675 
1 1 1    4    2   28 o   86.575   1.8038  3340.41  138.395  3151.05  197.706  3522.34  193.791   84.158   2.6457   88.991   2.4525 -4.833252 3.607524 
1 1 1    4    2   29 o   94.008   2.0096  3972.67  157.932  4048.98  194.154  3823.42  271.521   95.405   2.2919   92.611   3.3018 2.793083 4.019300 
1 1 1    4    2   30 o   37.679   1.2895  614.860   41.542  574.096   51.425  691.423   70.478   35.936   1.6116   39.422   2.0134 -3.486656 2.578971 
1 1 1    4    2   31 o   49.251   1.3389  1078.60   58.537  1108.33   83.809  1050.29   81.795   49.913   1.8910   48.589   1.8959 1.324745 2.677719 
1 1 1    4    2   32 o   81.803   1.9006  2928.97  135.032  3259.44  219.216  2726.91  171.412   85.414   2.8904   78.192   2.4688 7.222183 3.801260 
1 1 1    4    2   33 o  109.426   2.1407  5364.12  207.826  5185.89  296.496  5536.27  291.391  107.615   3.1028  111.237   2.9501 -3.621552 4.281476 
1 1 1    4    2   34 o   86.083   2.1913  3319.81  167.445  3206.79  234.376  3437.65  239.307   84.582   3.1207   87.585   3.0771 -3.003159 4.382606 
1 1 1    4    2   35 o   83.075   1.9746  3067.10  143.116  2970.27  184.586  3213.04  226.609   81.502   2.5506   84.648   3.0149 -3.145760 3.949101 
1 1 1    4    2   36 o   39.088   1.6075  692.217   54.967  603.003   81.464  766.780   74.475   36.718   2.4986   41.458   2.0231 -4.739658 3.214967 
1 1 1    4    2   37 o   80.502   1.9203  2910.64  135.286  2919.43  177.141  2898.33  209.567   80.724   2.4713   80.281   2.9398 0.4426498 3.840592 
1 1 1    4    2   38 o   50.053   1.7117  1125.86   75.855  1179.46  105.085  1067.56  109.607   51.322   2.3060   48.784   2.5303 2.537735 3.423454 
1 1 1    4    2   39 o   21.934   1.3153  214.660   25.560  235.213   36.835  195.572   35.498   22.949   1.8076   20.919   1.9111 2.030231 2.630542 
1 1 1    4    2   40 o   50.123   1.7822  1131.44   79.287  1090.84  111.893  1172.38  112.367   49.209   2.5608   51.038   2.4795 -1.828960 3.564493 
1 1 1    4    2   41 o   44.051   1.5638  870.018   59.734  888.548   95.762  858.216   76.424   44.372   2.4305   43.730   1.9682 0.6413994 3.127502 
1 1 1    4    2   42 o   53.447   1.4779  1285.31   70.135  1299.23   99.877  1271.76   98.510   53.731   2.0934   53.162   2.0869 0.5690269 2.955897 
1 1 1    4    3    0 o  161.464   5.0126 11662.81  715.284 11374.30  1013.61 11949.01  1009.53  159.445   7.1927  163.482   6.9835 -0.000000 0.000000 
1 1 1    4    3    1 o  235.926   6.2312 25007.65  1225.57 25346.52  1500.56 24328.70  2124.02  238.551   7.0841  233.301   10.253 5.249908 12.46241 
1 1 1    4    3    2 o  169.495   4.4289 12644.30  631.383 12352.09  772.859 13230.66  1094.79  166.650   5.2229  172.340   7.1542 -5.690475 8.857784 
1 1 1    4    3    3 o   78.680   2.3807  2741.24  156.771  2722.87  191.648  2778.39  272.556   78.293   2.7567   79.068   3.8821 -0.7743073 4.761366 
1 1 1    4    3    4 f  287.553   7.3389 36845.14  1770.48 37470.84  3063.53 36531.36  2169.46  289.016   11.938  286.090   8.5401 2.926147 14.67787 
1 1 1    4    3    5 o  135.472   2.7724  8248.23  324.653  7745.78  513.781  8582.20  418.876  131.978   4.3842  138.966   3.3946 -6.988586 5.544805 
1 1 1    4    3    6 o  146.153   4.5791  9536.74  593.689  9172.61  846.148  9889.82  833.208  143.384   6.6460  148.921   6.3010 -5.537033 9.158178 
1 1 1    4    3    7 o   51.858   1.5011  1194.27   69.110  1225.64   98.522  1163.88   96.968   52.528   2.1123   51.188   2.1334 1.340694 3.002217 
1 1 1    4    3    8 o  117.564   3.7375  6149.85  390.005  5912.28  547.973  6393.72  555.200  115.260   5.3542  119.868   5.2163 -4.608376 7.475097 
1 1 1    4    3    9 o  193.234   5.0635 16646.24  819.288 16590.47  1416.72 16674.27  1004.24  192.884   8.2719  193.584   5.8423 -0.6996918 10.12702 
1 1 1    4    3   10 o  541.396   16.156 131817.30  7766.80 131817.30  7766.80   0.0000   0.0000  541.396   16.156  ?   ?       ?      ? 
1 1 1    4    3   11 o  571.662   15.312 150664.91  7248.19 155667.30  8877.06 140659.20 12554.57  588.383   16.991  554.941   25.478 33.44208 30.62423 
1 1 1    4    3   12 o  292.829   5.6212 38115.06  1434.02 37881.48  1853.82 38463.08  2262.79  291.788   7.1551  293.871   8.6716 -2.083008 11.24245 
1 1 1    4    3   13 o  455.182   8.6742 92740.52  3430.43 91783.96  5429.01 93376.25  4425.93  452.918   13.499  457.447   10.896 -4.528778 17.34833 
1 1 1    4    3   14 o  307.474   5.2845 42094.40  1442.77 42105.05  2043.62 42083.83  2037.15  307.511   7.4843  307.436   7.4625 0.7492065E-01 10.56901 
1 1 1    4    3   15 o  115.233   2.6882  5909.18  274.618  5675.93  394.393  6128.70  382.612  113.019   3.9300  117.447   3.6689 -4.427879 5.376376 
1 1 1    4    3   16 o  119.922   2.4969  6376.14  261.763  6315.21  340.697  6463.92  408.958  119.231   3.2181  120.613   3.8186 -1.381363 4.993729 
1 1 1    4    3   17 o  251.753   4.8296 28050.55  1062.18 27198.77  1374.14 29314.97  1674.21  247.114   6.2625  256.392   7.3540 -9.277222 9.659173 
1 1 1    4    3   18 o  261.999   4.7347 30090.16  1048.15 29006.36  1285.94 32235.54  1809.24  255.235   5.6740  268.763   7.5813 -13.52782 9.469435 
1 1 1    4    3   19 o  221.240   4.4287 22044.33  845.645 20848.51  1346.22 22823.72  1086.83  216.113   7.0154  226.367   5.4071 -10.25485 8.857322 
1 1 1    4    3   20 o  258.141   5.0169 29955.32  1124.29 30713.47  1455.71 28834.57  1769.92  262.392   6.2480  253.889   7.8510 8.502380 10.03372 
1 1 1    4    3   21 o  157.696   3.4571 11078.62  483.851 11572.03  691.067 10604.16  677.668  161.146   4.8296  154.246   4.9479 6.900391 6.914243 
1 1 1    4    3   22 o  179.489   3.5748 14379.04  558.674 14437.46  723.282 14292.63  879.638  180.018   4.5249  178.960   5.5356 1.058517 7.149619 
1 1 1    4    3   23 o  100.938   1.8331  4568.76  162.251  4828.63  216.958  4239.00  244.399  104.234   2.3441   97.641   2.8189 6.593674 3.666223 
1 1 1    4    3   24 o   59.857   1.3239  1610.79   69.450  1751.36   93.771  1439.98  103.363   62.789   1.6819   56.926   2.0449 5.862724 2.647713 
1 1 1    4    3   25 o   57.936   1.8263  1411.36   85.940  1304.10  100.956  1693.63  163.777   54.170   2.0989   61.701   2.9893 -7.530769 3.652583 
1 1 1    4    3   26 o   72.885   1.9475  2364.45  125.886  2311.72  181.329  2413.52  174.903   72.096   2.8325   73.674   2.6736 -1.577339 3.895029 
1 1 1    4    3   27 o  151.955   2.7138 10289.90  365.998 10711.25  520.319  9877.25  514.922  155.042   3.7795  148.867   3.8954 6.175095 5.427629 
1 1 1    4    3   28 o  171.790   3.0563 13176.66  466.194 13315.00  661.976 13040.53  656.651  172.686   4.3172  170.894   4.3274 1.791397 6.112618 
1 1 1    4    3   29 o   78.020   1.7722  2707.93  116.681  2705.62  144.103  2712.33  198.830   78.000   2.0806   78.039   2.8694 -0.3845215E-01 3.544321 
1 1 1    4    3   30 o   84.253   1.9635  3164.80  144.245  3167.07  187.136  3161.47  226.417   84.323   2.4994   84.184   3.0290 0.1387329 3.927014 
1 1 1    4    3   31 o   91.524   1.7309  3716.12  139.865  3592.25  186.740  3874.40  211.089   89.808   2.3417   93.240   2.5496 -3.432739 3.461841 
1 1 1    4    3   32 o   27.374   1.1137  334.528   26.914  346.236   36.542  320.647   39.788   27.903   1.4749   26.846   1.6692 1.057171 2.227425 
1 1 1    4    3   33 o   10.599   1.9238   53.843   16.816   38.967   35.121   58.268   19.154   9.7609   3.3536   11.438   1.8860 -1.676846 3.847589 
1 1 1    4    3   34 o   63.536   1.6710  1799.71   92.106  1814.91  147.098  1789.91  118.129   63.719   2.5999   63.353   2.0999 0.3655701 3.342001 
1 1 1    4    3   35 o   26.007   1.5627  300.964   36.029  321.608   52.707  282.857   49.362   26.841   2.2115   25.172   2.2084 1.668753 3.125317 
1 1 1    4    3   36 o   18.026   1.4809  146.239   23.138  151.016   29.932  139.146   36.472   18.406   1.8315   17.646   2.3277 0.7599907 2.961857 
1 1 1    4    3   37 o   60.314   2.0988  1661.39   98.621  1689.90  115.264  1583.49  190.523   61.490   2.1111   59.139   3.6282 2.350914 4.197691 
1 1 1    4    3   38 o   32.216   1.7714  453.712   48.681  425.388   60.130  507.591   82.932   30.832   2.1964   33.600   2.7797 -2.768148 3.542713 
1 1 1    4    3   39 o   30.680   1.6105  422.633   43.771  391.076   62.054  453.882   61.751   29.526   2.3669   31.833   2.1846 -2.306890 3.220981 
1 1 1    4    3   40 o   24.321   1.7524  266.345   37.843  269.564   53.569  263.137   53.468   24.469   2.4655   24.172   2.4911 0.2969398 3.504887 
1 1 1    4    3   41 o   50.707   1.4454  1154.82   65.074  1166.47   92.043  1143.18   92.015   50.965   2.0339   50.448   2.0541 0.5171547 2.890713 
1 1 1    4    3   42 o   26.928   1.4021  326.187   33.482  318.487   48.229  333.350   46.520   26.612   2.0410   27.245   1.9229 -0.6334610 2.804179 
1 1 1    4    4    0 o  140.224   4.4466  8794.17  551.098  8769.66  782.025  8818.35  776.743  140.024   6.3191  140.424   6.2577 -0.000000 0.000000 
1 1 1    4    4    1 o  193.184   5.2586 16977.15  840.108 17632.66  1028.12 15660.03  1457.36  199.055   5.8168  187.313   8.7622 11.74202 10.51723 
1 1 1    4    4    2 o   71.266   2.3446  2280.89  138.370  2325.51  168.608  2188.84  242.150   72.356   2.6243   70.177   3.8860 2.178978 4.689172 
1 1 1    4    4    3 o   65.761   2.1427  1881.57  118.249  1804.84  143.852  2041.47  207.655   63.743   2.5415   67.779   3.4503 -4.036068 4.285326 
1 1 1    4    4    4 o  172.472   3.7340 13238.98  571.790 12991.45  807.389 13488.05  809.883  170.852   5.3220  174.093   5.2391 -3.241409 7.468077 
1 1 1    4    4    5 o   58.906   1.6806  1544.29   87.747  1617.06  122.553  1467.75  125.692   60.334   2.2876   57.478   2.4627 2.855553 3.361269 
1 1 1    4    4    6 o   80.292   2.4305  2904.59  163.433  2986.47  201.758  2748.34  278.723   81.979   2.7717   78.605   3.9934 3.374519 4.860978 
1 1 1    4    4    7 o   52.084   3.1576  1205.49  146.031   0.0000   0.0000  1205.49  146.031  ?   ?    52.084   3.1576      ?      ? 
1 1 1    4    4    9 o  137.179   4.3369  8372.81  528.237  8323.93  750.046  8420.92  744.069  136.780   6.1756  137.579   6.0908 -0.7985535 8.673889 
1 1 1    4    4   10 o  536.418   13.655 128231.50  6165.11 124737.30  7550.31 135222.00 10679.37  526.944   16.137  545.891   22.032 -18.94653 27.30940 
1 1 1    4    4   11 o  353.630   8.6163 55699.55  2705.54 55699.55  2705.54   0.0000   0.0000  353.630   8.6163  ?   ?       ?      ? 
1 1 1    4    4   12 o  351.846   7.4490 55219.12  2327.11 54652.30  3292.74 55784.76  3289.33  350.033   10.594  353.660   10.475 -3.626495 14.89802 
1 1 1    4    4   13 o   57.871   1.4855  1472.68   75.720  1380.30   99.793  1598.03  116.250   55.753   2.0158   59.989   2.1824 -4.235378 2.970926 
1 1 1    4    4   14 o  203.739   4.4110 18487.55  797.130 17685.62  1135.08 19267.89  1119.70  199.363   6.4121  208.115   6.0592 -8.752151 8.822015 
1 1 1    4    4   15 o   45.187   1.7295  949.297   61.424  1004.78   72.932  813.916  113.925   47.569   1.7267   42.806   2.9973 4.762836 3.459094 
1 1 1    4    4   16 o  172.908   3.4120 13293.32  514.728 13297.13  668.537 13287.78  806.625  172.961   4.3530  172.854   5.2554 0.1068726 6.824087 
1 1 1    4    4   17 o   28.385   1.0405  357.333   26.112  313.821   36.187  404.601   37.717   26.584   1.5330   30.186   1.4072 -3.601574 2.080936 
1 1 1    4    4   18 o  154.381   2.9311 10427.25  383.995 10039.64  473.322 11173.58  656.780  150.286   3.5469  158.476   4.6674 -8.189987 5.862167 
1 1 1    4    4   19 o  132.659   2.6929  7936.24  309.561  8399.69  403.408  7272.49  482.775  137.463   3.3050  127.855   4.2525 9.607544 5.385783 
1 1 1    4    4   20 o  157.709   3.1703 11053.61  433.101 11155.64  694.859 10988.79  553.847  158.257   4.9448  157.160   3.9688 1.097153 6.340547 
1 1 1    4    4   21 o   44.812   1.4456  887.705   54.798  906.732   93.381  877.712   67.675   45.172   2.3281   44.452   1.7145 0.7199135 2.891301 
1 1 1    4    4   22 o  174.726   3.3106 13721.13  483.842 13958.71  594.881 13256.80  831.650  177.095   3.7830  172.358   5.4341 4.737183 6.621204 
1 1 1    4    4   23 o   19.758   1.4057  180.701   23.558  206.943   30.661  142.880   36.808   21.585   1.5997   17.930   2.3119 3.654140 2.811431 
1 1 1    4    4   24 o  196.405   3.4453 17212.86  600.777 17569.97  853.298 16861.83  846.002  198.431   4.8429  194.379   4.9016 4.051804 6.890517 
1 1 1    4    4   25 o   85.164   1.9539  3237.11  145.516  3293.75  190.867  3158.49  224.871   86.071   2.4974   84.258   3.0057 1.812965 3.907824 
1 1 1    4    4   26 o  182.176   4.3620 14720.65  571.299 14625.89  640.654 15088.59  1262.43  181.192   3.9820  183.160   7.7623 -1.967804 8.724095 
1 1 1    4    4   27 o  106.376   2.1846  5080.60  195.509  5177.93  241.912  4897.33  331.971  107.902   2.5249  104.849   3.5657 3.053040 4.369164 
1 1 1    4    4   28 o   49.512   1.4762  1087.99   64.316  1075.92   85.204  1103.98   98.058   49.198   1.9504   49.827   2.2163 -0.6286354 2.952328 
1 1 1    4    4   29 o   54.208   2.0083  1319.70   83.728  1330.84   96.917  1286.90  166.248   54.707   1.9951   53.710   3.4859 0.9974899 4.016509 
1 1 1    4    4   30 o   64.289   1.4971  1840.81   85.359  1803.62  123.049  1875.30  118.512   63.658   2.1769   64.920   2.0559 -1.261223 2.994250 
1 1 1    4    4   31 o   67.829   1.4362  2045.57   86.021  2027.34  115.477  2068.31  128.938   67.498   1.9267   68.159   2.1304 -0.6614227 2.872469 
1 1 1    4    4   32 o   64.692   1.4953  1864.26   85.866  1929.29  122.272  1800.99  120.610   65.807   2.0925   63.577   2.1365 2.230301 2.990519 
1 1 1    4    4   33 o  130.230   3.3642  7486.81  338.538  8099.62  682.716  7286.99  389.843  133.040   5.7793  127.420   3.4456 5.620110 6.728460 
1 1 1    4    4   34 o   46.911   1.3576  982.265   56.409  957.431   82.143  1004.43   77.599   46.342   1.9962   47.480   1.8406 -1.138489 2.715267 
1 1 1    4    4   35 o   26.150   1.3733  302.639   31.657  255.504   42.961  358.640   46.828   23.933   2.0216   28.366   1.8592 -4.432171 2.746506 
1 1 1    4    4   36 o   13.906   1.5519   86.538   18.632   74.290   24.970  101.924   27.986   12.702   2.2986   15.111   2.0858 -2.409006 3.103850 
1 1 1    4    4   37 o   69.103   1.9743  2144.89  121.124  2200.29  172.229  2090.68  170.376   69.992   2.7712   68.215   2.8128 1.777451 3.948649 
1 1 1    4    4   38 o   98.967   3.5821  4441.44  314.787  4441.44  314.787   0.0000   0.0000   98.967   3.5821  ?   ?       ?      ? 
1 1 1    4    4   39 o   92.683   3.3172  3893.43  272.997  3893.43  272.997   0.0000   0.0000   92.683   3.3172  ?   ?       ?      ? 
1 1 1    4    4   40 o   51.709   1.4385  1198.74   66.018  1247.34   94.075  1151.59   92.669   52.748   2.0086   50.670   2.0597 2.077648 2.876908 
1 1 1    4    4   41 o   62.743   1.5620  1771.59   87.018  1765.70  123.619  1777.38  122.512   62.634   2.2228   62.851   2.1952 -0.2172470 3.124041 
1 1 1    4    4   42 o   32.370   1.4689  469.094   41.665  486.044   64.849  457.178   54.373   32.834   2.2243   31.906   1.9192 0.9277706 2.937809 
1 1 1    4    5    0 f   4.4022   2.5535   10.411   16.323   10.411   16.323   0.0000   0.0000   4.4022   2.5535   4.4022   2.5535 -0.000000 0.000000 
1 1 1    4    5    1 o   73.732   2.7939  2416.78  182.852  2333.29  257.540  2501.65  259.657   72.447   4.0035   75.017   3.8981 -2.570793 5.587798 
1 1 1    4    5    2 o  356.803   9.3391 57695.86  2777.41 58304.90  3399.41 56473.03  4816.87  360.605   10.617  353.001   15.368 7.603851 18.67815 
1 1 1    4    5    3 o  180.531   3.9146 14516.35  627.417 14788.05  885.849 14242.86  888.762  182.233   5.4745  178.830   5.5971 3.402832 7.829290 
1 1 1    4    5    4 o  100.521   2.9967  4508.39  249.589  4531.35  303.145  4460.07  439.758  100.958   3.3816  100.084   4.9484 0.8745728 5.993496 
1 1 1    4    5    5 o   32.127   1.4000  458.192   39.916  450.952   55.383  466.019   57.581   31.863   1.9575   32.391   2.0020 -0.5276070 2.799964 
1 1 1    4    5    6 o  173.367   5.3241 13420.37  818.773 12700.85  1155.85 14145.05  1160.00  168.678   7.7172  178.056   7.3369 -9.378357 10.64827 
1 1 1    4    5    7 o  252.529   7.5284 28430.69  1688.10   0.0000   0.0000 28430.69  1688.10  ?   ?   252.529   7.5284      ?      ? 
1 1 1    4    5    8 f  365.604   9.3643 59998.94  2862.87 60080.85  3505.56 59834.91  4960.68  366.614   10.769  364.595   15.323 2.019073 18.72863 
1 1 1    4    5    9 o  236.326   7.1568 24933.55  1500.44 23759.73  2125.41 26099.73  2118.49  230.748   10.373  241.903   9.8628 -11.15491 14.31367 
1 1 1    4    5   10 o  108.358   3.5866  5217.69  344.959  5419.69  491.625  5021.77  484.154  110.425   5.0139  106.292   5.1298 4.133789 7.173165 
1 1 1    4    5   11 o  311.967   9.3023 43524.07  2576.80 43536.78  3648.57 43511.43  3639.75  312.009   13.170  311.924   13.141 0.8596802E-01 18.60456 
1 1 1    4    5   12 o  500.930   12.709 112401.20  5335.03 114554.90  9251.60 111328.20  6530.15  503.403   20.697  498.457   14.754 4.946228 25.41777 
1 1 1    4    5   13 o  272.136   7.1367 33288.91  1615.91 32349.78  2810.34 33752.74  1975.05  268.999   11.766  275.273   8.0803 -6.274933 14.27332 
1 1 1    4    5   14 o  328.894   13.957 48551.36  4075.87 48551.36  4075.87   0.0000   0.0000  328.894   13.957  ?   ?       ?      ? 
1 1 1    4    5   15 o  127.117   3.3934  7226.61  363.067  7322.37  448.707  7045.04  617.865  128.370   3.9365  125.864   5.5285 2.506142 6.786784 
1 1 1    4    5   16 o  289.613   6.9078 36497.04  1562.21 35433.33  1806.75 39648.23  3109.73  281.950   7.2167  297.276   11.781 -15.32605 13.81556 
1 1 1    4    5   17 o  100.687   2.0645  4479.83  176.220  4423.52  218.130  4585.62  298.999   99.792   2.4617  101.583   3.3149 -1.790764 4.128954 
1 1 1    4    5   18 o  403.672   6.4537 72969.71  2290.29 72987.31  3033.76 72946.39  3492.35  403.971   8.4576  403.372   9.7505 0.5989990 12.90747 
1 1 1    4    5   19 o  297.059   5.7157 39371.36  1480.66 38934.74  1916.22 40018.34  2332.57  295.224   7.3099  298.894   8.7888 -3.670593 11.43143 
1 1 1    4    5   20 o  348.965   7.3325 54937.49  2271.42 56624.81  3223.04 53272.53  3201.62  354.356   10.243  343.574   10.495 10.78119 14.66497 
1 1 1    4    5   21 o   88.568   2.0655  3511.51  156.373  3397.06  256.681  3579.05  197.190   87.395   3.3077   89.741   2.4746 -2.345619 4.130906 
1 1 1    4    5   22 o   39.461   1.2136  690.191   42.427  713.043   62.505  670.668   57.775   40.064   1.7570   38.857   1.6745 1.207714 2.427138 
1 1 1    4    5   23 o   95.906   2.1269  4117.33  177.679  4236.50  231.775  3947.48  276.704   97.618   2.6739   94.195   3.3083 3.422813 4.253794 
1 1 1    4    5   24 o   19.483   1.3385  172.595   22.147  183.746   28.069  154.202   36.048   20.338   1.5543   18.627   2.1795 1.711483 2.676926 
1 1 1    4    5   25 o  138.365   2.7226  8615.61  315.319  8796.72  388.324  8265.07  540.248  140.604   3.1104  136.127   4.4695 4.476822 5.445291 
1 1 1    4    5   26 o   33.839   1.2551  506.379   36.810  498.132   46.999  519.466   59.203   33.487   1.5806   34.191   1.9500 -0.7045670 2.510188 
1 1 1    4    5   27 o  114.228   3.0953  6110.81  249.221  6312.98  280.505  5353.08  543.048  119.128   2.6518  109.329   5.5940 9.799240 6.190676 
1 1 1    4    5   28 o  131.591   2.6206  7831.60  288.153  8056.49  355.062  7397.71  493.181  134.506   2.9729  128.676   4.3164 5.830414 5.241138 
1 1 1    4    5   29 o  130.411   2.7309  7632.33  309.713  7767.06  401.473  7434.29  486.741  131.928   3.4272  128.893   4.2529 3.034897 5.461898 
1 1 1    4    5   30 o   46.425   1.3244  961.598   54.397  915.380   79.163  1002.94   74.875   45.361   1.9654   47.489   1.7756 -2.128941 2.648742 
1 1 1    4    5   31 o   32.823   1.3518  484.749   38.176  457.250   61.230  502.238   48.829   32.043   2.1521   33.604   1.6365 -1.561176 2.703570 
1 1 1    4    5   32 o   84.501   1.7596  3186.64  132.002  3157.45  187.902  3215.09  185.479   84.114   2.5158   84.888   2.4607 -0.7737885 3.519173 
1 1 1    4    5   33 o   90.964   1.7424  3689.73  139.772  3654.56  186.656  3734.63  210.889   90.500   2.3228   91.428   2.5977 -0.9284744 3.484734 
1 1 1    4    5   34 o   27.452   1.3698  321.794   32.277  391.190   54.792  284.915   39.942   29.614   2.0837   25.290   1.7787 4.324818 2.739613 
1 1 1    4    5   35 o   38.694   1.4925  669.746   49.139  662.792   81.981  673.646   61.389   38.507   2.3976   38.880   1.7782 -0.3730392 2.985070 
1 1 1    4    5   36 o   70.369   1.6139  2216.08  100.726  2131.11  143.916  2297.67  141.025   69.031   2.3479   71.707   2.2149 -2.675430 3.227736 
1 1 1    4    5   37 o   20.732   1.4354  190.239   26.116  181.045   34.072  203.332   40.662   20.138   1.9054   21.326   2.1473 -1.187742 2.870809 
1 1 1    4    5   38 o   53.020   1.9261  1230.48   81.900  1188.39   96.176  1341.53  156.225   51.546   2.1013   54.494   3.2286 -2.947800 3.852204 
1 1 1    4    5   39 o   20.963   2.3697  197.241   44.110  197.241   44.110   0.0000   0.0000   20.963   2.3697  ?   ?       ?      ? 
1 1 1    4    5   40 o   70.487   1.8465  2231.06  113.447  2176.07  146.269  2314.08  179.726   69.511   2.3698   71.464   2.8323 -1.953224 3.692951 
1 1 1    4    5   41 o   31.712   1.6589  451.936   46.528  398.849   63.982  511.519   67.784   29.725   2.4241   33.698   2.2653 -3.972811 3.317808 
1 1 1    4    5   42 o   47.456   1.6508  1023.02   67.626  1043.56   86.617  990.953  108.227   48.170   2.0251   46.743   2.6076 1.426773 3.301578 
1 1 1    4    6    0 o   25.679   3.1060  305.543   68.070  305.543   68.070   0.0000   0.0000   25.679   3.1060   25.679   3.1060 -0.000000 0.000000 
1 1 1    4    6    1 o   12.355   2.1406   70.981   23.589   54.145   33.758   87.045   32.976   10.962   3.2416   13.747   2.7967 -2.784719 4.281237 
1 1 1    4    6    2 o  147.781   3.2918  9722.18  431.884  9516.78  610.519  9927.92  611.035  146.214   4.7025  149.347   4.6077 -3.132843 6.583607 
1 1 1    4    6    3 o  253.945   5.4134 28827.64  1220.41 28151.08  1725.44 29504.96  1726.41  250.943   7.7435  256.947   7.5668 -6.003281 10.82680 
1 1 1    4    6    4 o  328.923   6.9043 48546.55  2013.02 51799.72  2846.35 45291.16  2847.32  340.066   9.4263  317.780   10.091 22.28571 13.80866 
1 1 1    4    6    5 o  175.792   5.4509 13787.72  850.813 13693.26  1196.74 13884.26  1209.83  175.185   7.6934  176.399   7.7240 -1.214020 10.90177 
1 1 1    4    6    6 o  292.569   12.405 38415.70  3222.62   0.0000   0.0000 38415.70  3222.62  ?   ?   292.569   12.405      ?      ? 
1 1 1    4    6    7 o  221.061   5.7133 21612.83  1062.21 21271.09  1302.38 22291.79  1835.73  218.600   6.7097  223.521   9.2492 -4.921204 11.42664 
1 1 1    4    6    8 o  409.659   10.402 74396.73  3587.05 72558.22  4394.67 78066.52  6208.88  402.804   12.287  416.514   16.788 -13.71011 20.80403 
1 1 1    4    6    9 o  155.781   4.9103 10808.27  678.485 10316.83  964.998 11288.71  954.141  152.267   7.1373  159.296   6.7456 -7.029800 9.820640 
1 1 1    4    6   10 o  152.660   4.8173 10374.80  652.510 10009.26  928.476 10731.51  917.203  149.994   6.9713  155.326   6.6502 -5.331833 9.634524 
1 1 1    4    6   11 o  139.346   3.8821  8694.61  447.254  8457.55  787.828  8807.34  543.291  137.901   6.4340  140.790   4.3458 -2.889114 7.764157 
1 1 1    4    6   12 o  305.928   7.7616 41589.57  1987.78 42366.11  3456.77 41205.93  2429.68  307.774   12.649  304.082   8.9985 3.691528 15.52318 
1 1 1    4    6   14 o   73.456   2.3552  2300.90  150.464  1900.91  191.244  2950.74  243.764   65.414   3.2925   81.499   3.3685 -16.08451 4.710349 
1 1 1    4    6   15 o  372.661   7.7832 62114.62  2575.05 61033.97  3650.80 63184.52  3632.62  369.405   11.130  375.917   10.883 -6.512573 15.56649 
1 1 1    4    6   16 o  206.908   4.4914 19080.86  824.747 18607.92  1175.24 19539.77  1157.69  204.367   6.4764  209.449   6.2248 -5.082550 8.982880 
1 1 1    4    6   17 o  155.372   3.0914 10719.92  419.422 10645.70  544.846 10827.87  657.105  154.737   3.9655  156.007   4.7436 -1.269547 6.182755 
1 1 1    4    6   18 o   95.147   2.0693  4024.47  172.369  4031.42  225.765  4014.76  266.900   95.253   2.6693   95.041   3.1627 0.2121124 4.138522 
1 1 1    4    6   19 o  130.494   2.9490  7575.05  341.610  7835.04  486.450  7322.08  479.838  132.706   4.1282  128.283   4.2125 4.423248 5.898091 
1 1 1    4    6   20 o  145.338   4.5216  9427.94  583.002 10004.01  839.245  8890.66  810.485  149.635   6.3164  141.040   6.4717 8.594177 9.043214 
1 1 1    4    6   21 o   61.338   2.2274  1667.10  110.920  1688.18  203.957  1658.25  132.175   61.592   3.7293   61.085   2.4369 0.5078201 4.454880 
1 1 1    4    6   22 o  223.533   4.1654 22442.78  779.386 22680.34  957.381 21975.97  1342.03  225.541   4.7805  221.525   6.8227 4.016068 8.330812 
1 1 1    4    6   23 o  187.277   3.5047 15688.78  550.768 15771.38  677.268 15527.49  946.410  188.161   4.0536  186.392   5.7183 1.768829 7.009339 
1 1 1    4    6   24 o   84.113   1.6259  3149.78  120.767  3194.45  163.102  3095.56  179.679   84.780   2.1666   83.447   2.4250 1.333488 3.251866 
1 1 1    4    6   25 o  237.935   5.7358 25464.93  972.091 25440.65  1088.52 25560.56  2160.35  238.682   5.1361  237.189   10.258 1.492508 11.47155 
1 1 1    4    6   26 o   44.261   1.7300  870.379   67.990  870.379   67.990   0.0000   0.0000   44.261   1.7300  ?   ?       ?      ? 
1 1 1    4    6   27 o   74.096   2.1166  2410.30  116.470  2383.21  132.038  2505.30  247.246   73.222   2.0308   74.969   3.7142 -1.746696 4.233130 
1 1 1    4    6   28 o   85.815   1.9071  3336.92  137.006  3464.86  169.570  3096.37  232.515   88.267   2.1635   83.363   3.1412 4.903595 3.814156 
1 1 1    4    6   29 o   85.863   1.7798  3283.17  135.626  3287.30  194.929  3279.29  188.824   85.911   2.5553   85.814   2.4781 0.9658051E-01 3.559551 
1 1 1    4    6   30 o  144.759   2.6460  9373.50  340.076  9550.82  483.309  9199.62  478.604  146.120   3.7250  143.398   3.7588 2.721481 5.291926 
1 1 1    4    6   31 o   85.891   1.9607  3268.99  146.673  3416.28  233.452  3172.93  188.529   87.436   3.0069   84.346   2.5172 3.090080 3.921489 
1 1 1    4    6   32 o  114.543   2.1877  5871.25  222.329  6193.88  317.323  5560.17  311.598  117.650   3.0376  111.436   3.1491 6.213585 4.375332 
1 1 1    4    6   33 o   43.736   1.3268  854.654   51.356  809.260   74.399  895.970   70.979   42.616   1.9661   44.855   1.7821 -2.239647 2.653581 
1 1 1    4    6   34 o   95.200   2.4175  4082.02  203.932  3936.43  294.658  4215.87  282.530   93.522   3.5483   96.879   3.2844 -3.356644 4.835021 
1 1 1    4    6   35 o  107.664   2.4051  5216.37  223.981  5222.16  359.797  5212.70  286.201  107.546   3.7677  107.782   2.9905 -0.2356796 4.810248 
1 1 1    4    6   36 o   44.682   1.3840  862.106   52.951  789.241   65.506  999.467   89.941   42.071   1.7535   47.293   2.1418 -5.222298 2.768043 
1 1 1    4    6   37 o   23.302   1.4288  235.495   29.107  190.844   37.804  300.493   45.612   20.666   2.0602   25.938   1.9804 -5.272203 2.857690 
1 1 1    4    6   38 o   27.441   1.2956  335.243   31.515  362.731   45.895  310.716   43.352   28.504   1.8133   26.378   1.8509 2.125820 2.591113 
1 1 1    4    6   39 o   83.109   2.6035  3108.00  192.129  3108.00  192.129   0.0000   0.0000   83.109   2.6035  ?   ?       ?      ? 
1 1 1    4    6   40 o   67.546   2.4382  2115.57  137.772  2168.56  170.083  2014.43  234.949   69.168   2.7693   65.924   4.0137 3.243965 4.876362 
1 1 1    4    6   41 o   36.691   1.5570  602.458   49.577  588.547   63.378  624.388   79.579   36.200   1.9717   37.181   2.4104 -0.9809570 3.114095 
1 1 1    4    6   42 o   12.646   2.1639   72.028   23.583   57.893   29.699   96.151   38.797   11.069   2.9629   14.224   3.1545 -3.154540 4.327815 
1 1 1    4    7    0 o  338.154   10.170 51558.61  3038.52 54036.53  4301.56 49090.89  4292.69  346.430   14.036  329.879   14.722 -0.000000 0.000000 
1 1 1    4    7    1 o   33.371   1.8004  477.701   50.613  547.832   89.136  444.330   61.486   35.114   2.8588   31.629   2.1893 3.485636 3.600826 
1 1 1    4    7    2 o  231.937   6.0926 24002.70  1182.89 24144.76  2050.74 23931.86  1448.06  232.202   9.9463  231.672   7.0393 0.5304871 12.18521 
1 1 1    4    7    3 o  169.014   3.7239 12711.25  558.820 12894.57  790.895 12528.48  789.689  170.233   5.2323  167.794   5.3002 2.438812 7.447746 
1 1 1    4    7    4 o  126.972   4.1948  7191.54  471.680  7746.68  664.183  6626.69  669.968  131.941   5.6692  122.004   6.1844 9.936668 8.389676 
1 1 1    4    7    5 o  477.419   20.304 103837.60  8607.40   0.0000   0.0000 103837.60  8607.40  ?   ?   477.419   20.304      ?      ? 
1 1 1    4    7    6 o  207.630   6.3213 19221.03  1165.38 19459.20  1653.41 18985.90  1642.82  208.911   8.9132  206.349   8.9661 2.561508 12.64266 
1 1 1    4    7    7 o   85.110   3.0724  3220.49  232.043  3159.84  332.077  3278.36  324.375   84.325   4.4350   85.895   4.2530 -1.569962 6.144701 
1 1 1    4    7    8 o  240.831   6.2249 25625.69  1261.97 25181.68  1548.23 26504.71  2178.39  237.875   7.3300  243.788   10.063 -5.913071 12.44978 
1 1 1    4    7    9 o  318.812   8.2548 45518.73  2201.31 45782.18  2698.64 44994.87  3805.50  320.508   9.4824  317.116   13.515 3.392120 16.50956 
1 1 1    4    7   10 o  194.327   5.4988 17424.12  872.359 15179.32  1524.08 18517.92  1063.87  184.571   9.2995  204.082   5.8708 -19.51125 10.99759 
1 1 1    4    7   11 o  253.926   10.833 28775.91  2442.54 28775.91  2442.54   0.0000   0.0000  253.926   10.833  ?   ?       ?      ? 
1 1 1    4    7   12 o  136.642   4.2490  8293.81  515.108  8770.83  743.142  7852.67  714.639  140.420   5.9601  132.863   6.0575 7.557144 8.498064 
1 1 1    4    7   13 o  243.514   7.3504 26407.11  1589.34 26407.11  1589.34   0.0000   0.0000  243.514   7.3504  ?   ?       ?      ? 
1 1 1    4    7   14 o  329.473   8.7612 49400.32  2389.68 46340.90  4153.96 50913.66  2921.52  321.193   14.565  337.754   9.7414 -16.56100 17.52242 
1 1 1    4    7   15 o  298.520   6.2766 39811.16  1663.61 39549.98  2361.58 40068.47  2343.93  297.535   8.9388  299.505   8.8136 -1.969910 12.55317 
1 1 1    4    7   16 o  321.643   6.6939 46280.75  1911.56 47284.09  2712.37 45290.64  2694.42  325.125   9.3954  318.162   9.5375 6.963531 13.38790 
1 1 1    4    7   17 o   94.560   3.2244  3974.08  270.733   0.0000   0.0000  3974.08  270.733  ?   ?    94.560   3.2244      ?      ? 
1 1 1    4    7   18 f  115.720   3.7284  5954.87  383.109   0.0000   0.0000  5954.87  383.109  ?   ?   115.720   3.7284      ?      ? 
1 1 1    4    7   19 o   42.376   1.6006  806.157   59.346  741.573   89.854  856.128   79.037   40.852   2.4771   43.900   2.0276 -3.048389 3.201128 
1 1 1    4    7   20 o   69.920   2.1630  2191.49  121.828  2216.46  144.981  2131.48  224.726   70.626   2.3119   69.214   3.6566 1.411942 4.326099 
1 1 1    4    7   21 o   72.167   2.3697  2355.11  146.130  2470.33  185.773  2168.12  236.664   74.542   2.8067   69.792   3.8189 4.749512 4.739397 
1 1 1    4    7   22 o  273.303   6.7592 33745.51  1424.71 33761.21  1649.52 33699.41  2826.91  274.580   6.7655  272.025   11.704 2.555328 13.51836 
1 1 1    4    7   23 o   44.187   1.4642  864.554   57.329  820.527   78.060  916.109   84.471   42.971   2.0458   45.404   2.0952 -2.432877 2.928394 
1 1 1    4    7   24 o  143.260   2.7750  9077.69  335.995  8930.88  414.148  9360.38  574.703  141.653   3.2926  144.867   4.4677 -3.214096 5.549966 
1 1 1    4    7   25 o  196.638   4.8071 17395.73  674.250 17435.94  755.782 17238.97  1492.39  197.778   4.3036  195.497   8.5972 2.281174 9.614196 
1 1 1    4    7   26 o  100.999   2.4731  4536.08  221.793  4536.08  221.793   0.0000   0.0000  100.999   2.4731  ?   ?       ?      ? 
1 1 1    4    7   27 o  199.186   4.9413 18060.62  697.180 18183.98  780.817 17575.52  1548.32  201.787   4.3578  196.585   8.8700 5.202072 9.882699 
1 1 1    4    7   28 o  237.599   4.7142 25594.63  973.033 26018.47  1258.99 24965.92  1533.38  240.486   5.8959  234.713   7.3574 5.772858 9.428332 
1 1 1    4    7   29 f   76.876   1.8681  2644.82  125.298  2697.86  163.621  2569.62  194.834   77.839   2.3673   75.913   2.8905 1.926704 3.736159 
1 1 1    4    7   30 o   58.847   1.6223  1539.01   83.563  1523.93  109.091  1560.41  129.988   58.514   2.0996   59.181   2.4736 -0.6673470 3.244593 
1 1 1    4    7   31 o   54.374   1.5143  1331.98   69.457  1366.55   86.357  1268.63  116.887   55.415   1.7550   53.332   2.4683 2.083023 3.028594 
1 1 1    4    7   32 o   35.199   1.4079  553.574   43.361  561.482   56.910  542.629   66.950   35.511   1.8049   34.888   2.1612 0.6232185 2.815728 
1 1 1    4    7   33 o   31.857   2.2995  497.477   54.900  373.741  104.846  544.220   64.441   28.777   4.1032   34.937   2.0772 -6.160398 4.599012 
1 1 1    4    7   34 o   43.702   1.6749  853.950   64.766  843.138   95.335  863.217   88.261   43.433   2.4720   43.971   2.2605 -0.5380669 3.349731 
1 1 1    4    7   35 o   31.200   1.9957  440.594   53.123  452.809   67.008  419.929   87.157   31.831   2.3708   30.569   3.2110 1.261332 3.991354 
1 1 1    4    7   36 o   37.957   1.9976  634.223   65.168  598.456   81.435  697.918  108.673   36.545   2.5096   39.368   3.1088 -2.823364 3.995290 
1 1 1    4    7   37 o   67.732   1.6971  2061.72   96.392  2075.18  118.517  2035.41  165.674   68.161   1.9582   67.302   2.7723 0.8592453 3.394139 
1 1 1    4    7   38 o   28.939   1.4931  375.572   37.705  379.400   49.130  370.086   58.814   29.141   1.8987   28.738   2.3048 0.4027157 2.986192 
1 1 1    4    7   39 o   20.133   2.5844  188.617   44.786  182.946   67.419  193.097   59.918   19.642   4.0014   20.624   3.2718 -0.9821949 5.168773 
1 1 1    4    7   40 o   59.089   3.8839  1616.23  203.780  1616.23  203.780   0.0000   0.0000   59.089   3.8839  ?   ?       ?      ? 
1 1 1    4    7   41 o   43.928   1.7785  875.299   69.209  817.058   98.653  931.741   97.118   42.451   2.6172   45.404   2.4089 -2.953644 3.557048 
1 1 1    4    7   42 o   12.302   2.4379   72.038   27.983   59.023   40.202   84.272   38.976   11.323   3.5750   13.281   3.3154 -1.957789 4.875727 
1 1 1    4    8    0 o  565.350   24.071 145367.91 12034.03   0.0000   0.0000 145367.91 12034.03  565.350   24.071  565.350   24.071 -0.000000 0.000000 
1 1 1    4    8    1 o  264.945   5.6988 31389.09  1334.69 27984.47  1887.65 34792.88  1887.43  250.475   8.4874  279.415   7.6074 -28.94057 11.39769 
1 1 1    4    8    2 o  200.045   6.1180 17808.75  1086.73   0.0000   0.0000 17808.75  1086.73  ?   ?   200.045   6.1180      ?      ? 
1 1 1    4    8    3 o  122.961   4.0438  6718.94  441.510   0.0000   0.0000  6718.94  441.510  ?   ?   122.961   4.0438      ?      ? 
1 1 1    4    8    4 o  274.382   11.653 33661.75  2839.09   0.0000   0.0000 33661.75  2839.09  ?   ?   274.382   11.653      ?      ? 
1 1 1    4    8    5 o  274.026   7.3632 34173.55  1669.20 31628.48  2895.81 35439.95  2042.70  265.963   12.262  282.089   8.1552 -16.12625 14.72634 
1 1 1    4    8    6 o  166.835   4.4225 12202.44  623.354 11824.53  765.407 12946.80  1074.21  163.096   5.2852  170.575   7.0923 -7.479156 8.845033 
1 1 1    4    8    7 o  285.083   7.4065 36324.79  1767.32 36464.85  2166.81 36046.44  3054.63  286.135   8.5283  284.032   12.112 2.103333 14.81306 
1 1 1    4    8    8 o  317.675   8.1179 44637.82  2170.03 43775.49  2660.24 46352.77  3751.54  313.402   9.5595  321.948   13.123 -8.546722 16.23580 
1 1 1    4    8    9 o   95.820   2.8540  4040.16  231.850  3951.47  286.387  4208.85  394.957   94.318   3.4196   97.323   4.5704 -3.004517 5.708041 
1 1 1    4    8   10 o   98.395   3.4364  4300.58  300.234  4300.58  300.234   0.0000   0.0000   98.395   3.4364  ?   ?       ?      ? 
1 1 1    4    8   11 o  116.267   3.2418  5846.16  324.019  5406.59  403.709  6641.94  543.190  110.303   4.1219  122.231   5.0048 -11.92767 6.483659 
1 1 1    4    8   12 o  236.857   5.8639 24955.70  1233.27 24955.70  1233.27   0.0000   0.0000  236.857   5.8639  ?   ?       ?      ? 
1 1 1    4    8   13 o  229.535   5.8531 24442.01  1017.86 25412.57  1179.85 21617.55  2012.73  239.046   5.5586  220.025   10.302 19.02109 11.70611 
1 1 1    4    8   14 o  427.765   9.2244 82317.34  3497.32 76793.49  4953.12 87809.39  4938.84  413.256   13.498  442.273   12.576 -29.01685 18.44886 
1 1 1    4    8   15 o   96.749   2.9759  4208.14  235.396  4042.34  421.804  4283.14  283.679   95.321   4.9835   98.177   3.2541 -2.856422 5.951876 
1 1 1    4    8   16 o  313.253   13.275 44310.03  3692.53   0.0000   0.0000 44310.03  3692.53  ?   ?   313.253   13.275      ?      ? 
1 1 1    4    8   17 o   75.953   2.7142  2563.30  183.051   0.0000   0.0000  2563.30  183.051  ?   ?    75.953   2.7142      ?      ? 
1 1 1    4    8   18 o  110.877   2.5159  5461.86  245.644  6457.12  356.125  4558.56  339.275  120.515   3.3280  101.239   3.7741 19.27563 5.031840 
1 1 1    4    8   19 o   34.708   1.7913  492.064   47.356  621.432  101.148  455.745   53.593   37.385   3.0470   32.030   1.8844 5.354797 3.582604 
1 1 1    4    8   20 o  160.826   3.4547 11536.25  491.045 13024.00  703.751 10124.70  685.494  170.969   4.6357  150.682   5.1234 20.28601 6.909332 
1 1 1    4    8   21 o  150.301   4.0994 10201.04  518.706 10448.75  643.321  9740.77  876.911  153.092   4.7325  147.509   6.6950 5.583176 8.198756 
1 1 1    4    8   22 o  182.109   3.9862 14813.48  644.494 15010.35  920.827 14624.42  902.359  183.290   5.6579  180.927   5.6168 2.363342 7.972469 
1 1 1    4    8   23 o  128.720   2.9249  7375.01  334.072  7756.05  481.316  7020.82  464.054  131.927   4.1088  125.512   4.1639 6.414963 5.849759 
1 1 1    4    8   24 o  130.464   3.4111  7590.41  349.272  7582.98  407.754  7610.89  676.856  130.506   3.5187  130.423   5.8446 0.8283997E-01 6.822100 
1 1 1    4    8   25 o  113.110   3.1394  5880.82  275.037  6078.50  321.725  5344.12  530.115  116.881   3.1000  109.340   5.4602 7.540298 6.278779 
1 1 1    4    8   26 o  124.515   3.2805  6824.53  320.631  6712.61  372.966  7141.51  627.658  122.758   3.4216  126.271   5.5980 -3.512459 6.560911 
1 1 1    4    8   27 o   79.722   2.5261  2938.14  156.202  3058.81  183.242  2617.36  298.763   82.916   2.4889   76.528   4.3966 6.387711 5.052205 
1 1 1    4    8   28 o   60.333   1.8447  1622.83   98.447  1597.02  145.102  1644.85  134.009   59.879   2.7290   60.786   2.4828 -0.9068146 3.689448 
1 1 1    4    8   29 o   25.484   1.5554  288.494   34.943  293.724   52.887  284.443   46.550   25.685   2.3190   25.283   2.0735 0.4018421 3.110804 
1 1 1    4    8   30 o   88.927   2.3243  3536.82  183.456  3478.53  261.792  3593.06  257.161   88.197   3.3429   89.658   3.2302 -1.461540 4.648544 
1 1 1    4    8   31 o   56.691   1.8006  1432.61   90.428  1457.86  132.968  1410.88  123.341   57.146   2.6204   56.235   2.4701 0.9112740 3.601131 
1 1 1    4    8   32 o   94.848   2.4091  4043.89  202.489  3888.42  291.941  4188.02  281.093   93.050   3.5334   96.646   3.2755 -3.595894 4.818104 
1 1 1    4    8   33 o   52.019   1.9630  1200.28   81.456  1186.64   95.802  1235.87  154.752   51.581   2.0917   52.457   3.3223 -0.8767738 3.925960 
1 1 1    4    8   34 o   55.876   2.1562  1444.10   92.746  1491.42  108.171  1312.76  180.210   57.812   2.1072   53.940   3.7625 3.871731 4.312428 
1 1 1    4    8   35 o   27.018   2.0258  342.507   45.408  378.325   56.936  279.906   75.270   29.104   2.2032   24.931   3.4001 4.172934 4.051515 
1 1 1    4    8   36 o   25.165   1.4847  282.234   33.050  274.282   44.579  291.939   49.249   24.779   2.0261   25.552   2.1706 -0.7735138 2.969326 
1 1 1    4    8   37 o   36.404   1.6666  594.019   53.702  590.634   79.029  596.923   73.198   36.294   2.4523   36.514   2.2576 -0.2201309 3.333244 
1 1 1    4    8   38 o   83.140   3.0016  3349.04  200.615  2706.04  349.313  3665.50  245.061   76.202   5.1626   90.079   3.0638 -13.87738 6.003255 
1 1 1    4    8   39 o   16.352   2.5474  119.036   33.460  147.551   62.366  107.510   39.650   17.563   4.0774   15.141   3.0546 2.422648 5.094704 
1 1 1    4    8   40 o   50.155   3.6786  1158.93  163.826  1158.93  163.826   0.0000   0.0000   50.155   3.6786  ?   ?       ?      ? 
1 1 1    4    8   41 o   15.295   2.5650  113.108   34.120  119.926   45.085  103.969   52.201   15.895   3.3023   14.696   3.9259 1.199371 5.130063 
1 1 1    4    9    0 o  659.725   28.034 197868.00 16354.70   0.0000   0.0000 197868.00 16354.70  659.725   28.034  659.725   28.034 -0.000000 0.000000 
1 1 1    4    9    1 o  195.314   5.4502 17546.32  874.986 15434.73  1514.16 18604.97  1072.12  186.086   9.1637  204.541   5.9031 -18.45491 10.90046 
1 1 1    4    9    2 o  519.702   15.577 122605.50  7187.31 120209.60 10164.73 125001.10 10164.05  514.510   22.249  524.894   21.808 -10.38397 31.15459 
1 1 1    4    9    3 o   99.292   2.9329  4316.06  245.201  4580.88  425.638  4184.52  299.979  101.526   4.7215   97.057   3.4808 4.469345 5.865843 
1 1 1    4    9    4 o  197.026   6.0535 17290.83  1059.04 17304.60  1499.57 17277.14  1495.86  197.104   8.5681  196.949   8.5537 0.1553802 12.10695 
1 1 1    4    9    5 o  413.299   17.427 76842.29  6395.63   0.0000   0.0000 76842.29  6395.63  ?   ?   413.299   17.427      ?      ? 
1 1 1    4    9    6 o  452.251   19.090 92214.05  7665.93 92214.05  7665.93   0.0000   0.0000  452.251   19.090  ?   ?       ?      ? 
1 1 1    4    9    7 o  272.439   7.2243 33614.88  1635.11 34630.43  2004.54 31595.55  2826.62  278.905   8.0942  265.973   11.969 12.93237 14.44866 
1 1 1    4    9    8 o  576.127   14.804 149445.41  7150.77 148090.50  8760.05 152151.00 12379.36  573.950   17.189  578.304   24.108 -4.354492 29.60814 
1 1 1    4    9    9 o  329.103   8.2532 47154.17  2301.12 44475.25  2820.54 52486.50  3979.34  315.754   10.060  342.453   13.087 -26.69901 16.50641 
1 1 1    4    9   10 o   60.278   2.6236  1613.73  140.421  1613.73  140.421   0.0000   0.0000   60.278   2.6236  ?   ?       ?      ? 
1 1 1    4    9   11 o  253.917   7.6624 28719.29  1727.59 28719.29  1727.59   0.0000   0.0000  253.917   7.6624  ?   ?       ?      ? 
1 1 1    4    9   12 o  105.890   5.1499  4985.32  484.213  4985.32  484.213   0.0000   0.0000  105.890   5.1499  ?   ?       ?      ? 
1 1 1    4    9   13 o  119.029   2.8963  6355.42  303.056  5446.07  435.392  7210.04  422.088  110.682   4.4302  127.376   3.7319 -16.69411 5.792542 
1 1 1    4    9   14 o  293.784   5.6919 38656.60  1452.88 39178.30  1877.82 37878.53  2293.26  296.432   7.1342  291.137   8.8710 5.294739 11.38379 
1 1 1    4    9   15 o  157.725   4.1761 11084.79  553.152 11067.51  951.328 11093.62  679.898  157.550   6.8003  157.901   4.8492 -0.3515320 8.352182 
1 1 1    4    9   16 o  157.626   4.2195 10984.05  562.154 10785.86  692.653 11366.52  962.232  155.650   5.0116  159.601   6.7898 -3.951050 8.439090 
1 1 1    4    9   17 o  106.773   2.5011  5068.44  237.090  5098.72  338.659  5039.33  332.032  107.085   3.5616  106.461   3.5124 0.6232681 5.002218 
1 1 1    4    9   18 o   66.145   1.8936  1956.70  110.526  1776.61  160.225  2120.20  152.665   63.219   2.8543   69.072   2.4891 -5.853447 3.787195 
1 1 1    4    9   19 o  129.332   3.5815  7464.89  393.533  7484.00  490.290  7430.26  659.800  129.643   4.2591  129.020   5.7593 0.6233215 7.163065 
1 1 1    4    9   20 o  232.790   6.8881 24481.31  1335.74 24432.40  2330.42 24505.24  1630.08  231.935   11.316  233.645   7.8572 -1.710022 13.77612 
1 1 1    4    9   21 o  110.080   2.5494  5378.93  248.446  5996.23  360.733  4821.88  342.675  116.081   3.4998  104.080   3.7079 12.00066 5.098728 
1 1 1    4    9   22 o  138.762   3.8105  8608.21  448.065  8622.04  556.441  8582.69  755.643  139.051   4.5067  138.472   6.1457 0.5783234 7.620999 
1 1 1    4    9   23 o   99.503   2.9616  4508.63  249.035  4752.76  312.831  4086.25  411.489  103.327   3.4097   95.678   4.8435 7.648766 5.923279 
1 1 1    4    9   24 o   94.081   2.3932  3953.23  199.099  3748.20  290.325  4135.26  273.559   91.757   3.5634   96.404   3.1957 -4.647087 4.786452 
1 1 1    4    9   25 o  225.673   4.4348 22767.80  874.104 22455.82  1134.49 23223.57  1371.23  223.970   5.7046  227.375   6.7918 -3.405579 8.869635 
1 1 1    4    9   26 o   33.316   1.7330  452.487   47.757  389.518   56.492  610.199   89.404   29.599   2.1494   37.032   2.7189 -7.432327 3.465912 
1 1 1    4    9   27 o   29.023   2.3918  370.763   60.936  406.466   95.107  345.899   79.366   30.187   3.5482   27.859   3.2084 2.327833 4.783692 
1 1 1    4    9   28 o   97.677   3.0161  4287.42  242.474  4240.96  432.121  4308.77  292.938   97.120   5.0109   98.234   3.3584 -1.113937 6.032206 
1 1 1    4    9   29 o   58.840   1.8479  1549.96   95.920  1469.93  141.767  1617.52  130.264   57.418   2.7806   60.261   2.4345 -2.843456 3.695739 
1 1 1    4    9   30 f   74.614   2.0937  2501.43  137.871  2317.72  201.498  2663.15  189.054   71.992   3.1521   77.236   2.7566 -5.243828 4.187451 
1 1 1    4    9   31 o   49.912   1.5604  1108.43   68.791  1089.65   92.287  1131.92  103.194   49.447   2.1019   50.377   2.3069 -0.9304237 3.120889 
1 1 1    4    9   32 o   53.782   1.9896  1277.30   85.530  1256.33  100.597  1332.00  162.472   53.081   2.1343   54.483   3.3584 -1.402260 3.979216 
1 1 1    4    9   33 o   14.460   2.0838  102.574   24.437  115.144   29.740   76.446   42.877   16.066   2.0847   12.853   3.6088 3.213362 4.167644 
1 1 1    4    9   34 o   34.775   1.8807  554.951   51.239  571.302   60.257  512.255   97.374   35.795   1.8958   33.755   3.2487 2.039768 3.761434 
1 1 1    4    9   35 o   27.071   1.5834  325.412   37.819  381.559   55.815  277.752   51.423   29.222   2.1510   24.919   2.3240 4.303282 3.166713 
1 1 1    4    9   36 o   12.697   1.8803   74.659   20.250   73.264   26.336   76.677   31.672   12.578   2.4461   12.816   2.8562 -0.2375221 3.760514 
1 1 1    4    9   37 o   56.085   1.8408  1418.59   90.962  1212.94  128.231  1626.88  129.051   51.932   2.7808   60.239   2.4127 -8.307808 3.681580 
1 1 1    4    9   38 o   26.811   2.0076  341.916   40.274  290.349   79.914  359.471   46.628   25.262   3.5627   28.360   1.8516 -3.098303 4.015120 
1 1 1    4    9   39 o   31.401   1.6896  445.596   46.923  425.250   68.475  463.608   64.427   30.699   2.5120   32.103   2.2602 -1.403868 3.379153 
1 1 1    4    9   40 o   9.2238   2.5921   20.737   32.812 -16.4998   56.014   40.189   40.484   8.4234   3.7419   10.024   3.5881 -1.600689 5.184192 
1 1 1    4    9   41 o   61.028   2.7705  1722.46  149.482  1960.75  220.617  1520.21  203.249   64.972   3.8241   57.084   4.0099 7.888000 5.540977 
1 1 1    4   10    0 o  108.465   5.2698  5263.22  504.810   0.0000   0.0000  5263.22  504.810  108.465   5.2698  108.465   5.2698 -0.000000 0.000000 
1 1 1    4   10    1 o  414.827   10.346 75360.43  3629.36 71643.53  4445.63 82788.34  6284.58  400.353   12.506  429.301   16.487 -28.94830 20.69289 
1 1 1    4   10    2 o  152.860   3.4220 10386.47  464.367 10152.94  657.856 10618.38  655.578  151.145   4.9018  154.575   4.7764 -3.429657 6.844056 
1 1 1    4   10    3 o  215.440   6.5702 20690.23  1256.05 21579.41  1777.95 19804.30  1774.70  220.079   9.0982  210.801   9.4813 9.277786 13.14044 
1 1 1    4   10    4 o  396.831   11.841 70787.36  4167.74 74626.60  5895.26 66951.23  5892.88  407.721   16.284  385.940   17.196 21.78067 23.68239 
1 1 1    4   10    5 o  328.351   8.3134 47424.27  2301.23 45926.23  2819.04 50416.43  3984.12  320.971   9.8912  335.731   13.365 -14.76004 16.62675 
1 1 1    4   10    6 o  466.021   19.668 98002.27  8138.50   0.0000   0.0000 98002.27  8138.50  ?   ?   466.021   19.668      ?      ? 
1 1 1    4   10    7 o   72.763   2.8783  2354.11  185.817  2261.58  264.064  2444.86  261.523   71.344   4.1684   74.181   3.9704 -2.837273 5.756651 
1 1 1    4   10    8 o  478.260   20.274 103690.00  8609.69 103690.00  8609.69   0.0000   0.0000  478.260   20.274  ?   ?       ?      ? 
1 1 1    4   10    9 o  185.201   5.7305 15255.70  942.367 15255.70  942.367   0.0000   0.0000  185.201   5.7305  ?   ?       ?      ? 
1 1 1    4   10   10 o  109.559   3.7422  5333.25  364.054  5333.25  364.054   0.0000   0.0000  109.559   3.7422  ?   ?       ?      ? 
1 1 1    4   10   11 o  319.935   8.1443 45144.89  2196.77 43822.23  2692.75 47776.85  3798.50  313.366   9.6774  326.504   13.102 -13.13712 16.28852 
1 1 1    4   10   12 o  403.283   12.018 72937.64  4303.47 72937.64  4303.47   0.0000   0.0000  403.283   12.018  ?   ?       ?      ? 
1 1 1    4   10   13 o   94.620   2.7371  3802.41  221.023  3387.55  271.368  4619.94  380.944   87.306   3.5005  101.934   4.2088 -14.62830 5.474239 
1 1 1    4   10   14 o   59.319   1.8026  1570.47   94.433  1473.49  138.200  1655.41  129.336   57.590   2.7025   61.047   2.3860 -3.456158 3.605104 
1 1 1    4   10   15 o   81.368   2.4102  2933.75  166.124  2974.34  281.697  2912.11  205.700   81.783   3.8791   80.953   2.8616 0.8300629 4.820424 
1 1 1    4   10   16 o  211.742   4.0895 19993.26  754.209 20036.19  976.596 19929.81  1187.21  212.105   5.1854  211.380   6.3253 0.7248383 8.179060 
1 1 1    4   10   17 o  190.873   4.9260 16910.01  713.343 17539.85  827.016 15079.58  1409.85  198.446   4.6934  183.301   8.6621 15.14526 9.851900 
1 1 1    4   10   18 o   24.911   1.3444  281.047   29.128  313.409   39.022  240.327   43.772   26.563   1.6544   23.258   2.1195 3.305592 2.688772 
1 1 1    4   10   19 o   34.841   1.3531  536.338   41.702  507.379   56.092  572.125   62.355   33.795   1.8692   35.886   1.9569 -2.090527 2.706171 
1 1 1    4   10   20 o  142.314   2.9141  8956.24  363.418  8642.70  473.325  9406.53  567.227  139.333   3.8258  145.296   4.3966 -5.963028 5.828122 
1 1 1    4   10   21 o   45.247   1.9133  903.083   76.458  844.390  101.896  978.709  115.665   43.579   2.6332   46.914   2.7766 -3.334507 3.826684 
1 1 1    4   10   22 o  233.938   5.8325 24878.59  1050.19 25102.44  1217.20 24226.61  2077.29  236.901   5.7864  230.975   10.129 5.926773 11.66495 
1 1 1    4   10   23 f  158.525   3.5868 11251.28  503.495 10469.87  719.994 11999.13  704.362  153.083   5.2968  163.967   4.8379 -10.88420 7.173665 
1 1 1    4   10   24 o   26.454   1.2951  312.734   30.049  298.670   45.662  323.476   39.908   25.925   1.9836   26.984   1.6656 -1.058750 2.590150 
1 1 1    4   10   25 o  160.227   4.3361 11363.95  588.113 11019.24  724.111 12032.06  1008.08  156.943   5.1961  163.511   6.9433 -6.567261 8.672282 
1 1 1    4   10   26 o   50.575   2.4927  1136.00  111.633  1198.00  165.472  1084.22  151.232   51.832   3.5954   49.317   3.4535 2.514420 4.985300 
1 1 1    4   10   27 o   41.757   2.3238  776.387   86.091  810.873  124.818  745.094  118.899   42.639   3.2967   40.874   3.2760 1.764889 4.647650 
1 1 1    4   10   28 o  117.133   3.6964  6408.18  350.415  5593.60  620.643  6789.36  424.558  111.093   6.2917  123.174   3.8818 -12.08134 7.392849 
1 1 1    4   10   29 o  103.614   2.3082  4808.39  209.429  4863.77  275.214  4732.20  322.800  104.383   2.9693  102.846   3.5348 1.537613 4.616435 
1 1 1    4   10   30 f   80.294   1.9494  2859.79  137.903  2732.16  182.297  3030.52  210.852   78.237   2.6241   82.352   2.8835 -4.115402 3.898791 
1 1 1    4   10   31 o   16.332   1.3792  121.318   19.049  110.221   31.449  127.748   23.940   15.720   2.2530   16.943   1.5912 -1.223352 2.758299 
1 1 1    4   10   32 o   38.800   1.9817  671.016   68.274  671.016   68.274   0.0000   0.0000   38.800   1.9817  ?   ?       ?      ? 
1 1 1    4   10   33 o   36.715   1.7304  568.139   52.371  516.482   62.110  695.205   97.412   34.028   2.0556   39.403   2.7842 -5.374527 3.460844 
1 1 1    4   10   34 o   56.701   2.1744  1501.44   95.144  1567.93  111.482  1323.16  182.558   59.270   2.1183   54.132   3.7981 5.137989 4.348832 
1 1 1    4   10   35 o   38.488   1.5075  649.178   50.974  542.028   67.228  794.086   78.181   34.819   2.1744   42.156   2.0886 -7.336693 3.015053 
1 1 1    4   10   36 o   39.079   1.6595  684.043   57.572  699.654   81.319  668.356   81.519   39.530   2.3167   38.627   2.3767 0.9027939 3.319035 
1 1 1    4   10   37 o   27.521   1.5111  339.463   36.167  341.557   46.746  336.341   57.084   27.649   1.9040   27.392   2.3469 0.2567348 3.022147 
1 1 1    4   10   38 o   51.645   1.8161  1222.15   81.720  1031.34  121.118  1381.59  110.719   47.796   2.8539   55.495   2.2469 -7.699059 3.632246 
1 1 1    4   10   39 o   60.452   2.4001  1652.91  119.731  1735.75  214.938  1615.63  144.172   61.196   3.9555   59.707   2.7194 1.488644 4.800128 
1 1 1    4   10   40 o   26.571   1.8419  323.911   42.768  292.503   64.505  348.547   57.129   25.351   2.8656   27.792   2.3150 -2.440933 3.683883 
1 1 1    4   10   41 o   34.082   3.6844  538.965  111.502  538.965  111.502   0.0000   0.0000   34.082   3.6844  ?   ?       ?      ? 
1 1 1    4   11    0 o  343.939   14.604 53035.84  4441.68   0.0000   0.0000 53035.84  4441.68  343.939   14.604  343.939   14.604 -0.000000 0.000000 
1 1 1    4   11    1 o  219.828   5.6937 21250.40  1054.00 20707.68  1291.15 22334.47  1824.83  215.762   6.7394  223.894   9.1790 -8.132568 11.38738 
1 1 1    4   11    2 o   25.084   2.0023  291.492   41.192  314.706   50.675  246.279   70.722   26.622   2.1437   23.547   3.3825 3.074776 4.004629 
1 1 1    4   11    3 o  114.398   3.8479  5817.44  390.834  5918.41  554.373  5717.65  551.086  115.386   5.4108  113.410   5.4724 1.975533 7.695773 
1 1 1    4   11    4 o  115.094   3.4418  6013.35  328.280  6258.75  402.673  5526.98  566.877  118.693   3.8207  111.495   5.7260 7.198959 6.883631 
1 1 1    4   11    5 o  271.210   8.1460 32759.75  1961.71 32759.75  1961.71   0.0000   0.0000  271.210   8.1460  ?   ?       ?      ? 
1 1 1    4   11    6 o  160.224   5.0483 11412.70  718.223 11412.70  718.223   0.0000   0.0000  160.224   5.0483  ?   ?       ?      ? 
1 1 1    4   11    7 o  301.913   12.827 40837.86  3438.73 40837.86  3438.73   0.0000   0.0000  301.913   12.827  ?   ?       ?      ? 
1 1 1    4   11    8 o  224.393   9.6710 22472.79  1926.93 22472.79  1926.93   0.0000   0.0000  224.393   9.6710  ?   ?       ?      ? 
1 1 1    4   11    9 o  139.449   4.4932  8654.31  556.125  8960.71  787.787  8349.94  785.177  141.915   6.2517  136.984   6.4553 4.931580 8.986301 
1 1 1    4   11   10 o  377.865   11.351 64368.61  3806.00 61778.43  5384.84 66954.28  5380.16  370.150   16.384  385.581   15.714 -15.43115 22.70158 
1 1 1    4   11   11 o  199.253   6.1696 17750.24  1090.00 16703.85  1544.25 18789.19  1538.76  193.357   8.9944  205.148   8.4473 -11.79076 12.33920 
1 1 1    4   11   12 o  287.368   8.6629 37126.48  2210.25 37759.91  3127.80 36494.69  3123.74  289.845   12.153  284.892   12.348 4.953674 17.32573 
1 1 1    4   11   13 o   81.644   2.6941  3008.29  183.922  3102.90  226.905  2827.05  314.052   83.563   3.0580   79.724   4.4364 3.839500 5.388227 
1 1 1    4   11   14 o  134.034   3.7912  8078.13  424.087  8233.55  520.526  7771.31  731.380  136.044   4.3090  132.024   6.2389 4.019760 7.582301 
1 1 1    4   11   15 o  272.833   8.3894 33619.39  2030.40 32189.91  2887.69 35017.12  2855.43  266.973   12.181  278.693   11.539 -11.72025 16.77888 
1 1 1    4   11   16 f   81.820   2.0424  2975.61  148.365  2977.95  211.489  2973.35  208.189   81.850   2.9099   81.789   2.8667 0.6178284E-01 4.084792 
1 1 1    4   11   17 o  142.994   3.1242  9106.58  396.673  9091.45  563.170  9121.48  558.816  142.874   4.4392  143.114   4.3974 -0.2400055 6.248488 
1 1 1    4   11   18 o   38.423   1.3676  661.193   45.999  691.897   61.015  620.765   70.013   39.467   1.7411   37.379   2.1095 2.088249 2.735173 
1 1 1    4   11   19 o  131.744   2.6840  7727.01  308.612  7729.62  401.168  7723.23  483.031  131.804   3.4278  131.684   4.1310 0.1194916 5.367965 
1 1 1    4   11   20 o  140.961   3.5834  8897.36  393.235  8931.17  457.563  8801.82  769.110  141.648   3.6379  140.275   6.1748 1.372864 7.166785 
1 1 1    4   11   21 o   63.380   1.9746  1761.52  101.763  1725.57  120.973  1848.52  188.202   62.310   2.1865   64.449   3.2887 -2.139034 3.949185 
1 1 1    4   11   22 o  102.046   2.2578  4640.18  202.390  4676.42  267.940  4592.05  308.844  102.528   2.9431  101.563   3.4247 0.9651337 4.515568 
1 1 1    4   11   23 o  141.526   4.5622  8979.51  572.497  8847.24  828.549  9100.36  791.956  140.490   6.6418  142.562   6.2562 -2.072220 9.124356 
1 1 1    4   11   24 o  215.213   5.7209 20993.60  1033.32 21153.00  1272.53 20685.04  1770.53  217.028   6.6034  213.397   9.3439 3.630966 11.44173 
1 1 1    4   11   25 o   88.083   4.4885  3466.05  351.055   0.0000   0.0000  3466.05  351.055  ?   ?    88.083   4.4885      ?      ? 
1 1 1    4   11   26 o  127.931   5.9352  7362.90  674.208   0.0000   0.0000  7362.90  674.208  ?   ?   127.931   5.9352      ?      ? 
1 1 1    4   11   27 o  141.690   3.8655  9264.83  418.883  9489.42  485.976  8615.75  826.182  145.673   3.7571  137.707   6.7567 7.966446 7.731032 
1 1 1    4   11   28 o   46.966   1.5390  975.958   63.975  883.670   86.878  1085.28   94.558   44.554   2.1960   49.378   2.1566 -4.824043 3.077915 
1 1 1    4   11   29 o  135.932   3.7864  8220.02  429.245  8825.81  760.229  7936.51  520.078  139.096   6.1552  132.768   4.4115 6.327866 7.572864 
1 1 1    4   11   30 f  129.818   2.7575  7554.66  313.578  7430.80  409.672  7729.91  487.292  128.667   3.5858  130.971   4.1902 -2.303940 5.515016 
1 1 1    4   11   31 o   38.514   2.0176  661.089   69.000  661.089   69.000   0.0000   0.0000   38.514   2.0176  ?   ?       ?      ? 
1 1 1    4   11   32 o   48.395   1.9376  1056.35   75.450  1067.69   89.745  1029.02  139.343   48.926   2.0658   47.864   3.2786 1.061684 3.875137 
1 1 1    4   11   33 o   91.249   2.1393  3757.20  170.566  3860.44  224.035  3614.84  263.074   92.843   2.7176   89.655   3.3046 3.187805 4.278504 
1 1 1    4   11   34 o   47.501   1.5300  996.338   63.614  943.581   82.353  1074.39  100.169   45.979   2.0171   49.023   2.3012 -3.044579 3.060092 
1 1 1    4   11   35 o   74.765   2.1097  2523.24  139.556  2312.30  199.214  2726.50  195.561   71.636   3.1319   77.894   2.8274 -6.257721 4.219366 
1 1 1    4   11   36 f   51.368   1.7433  1181.53   79.264  1056.92  109.850  1316.88  114.486   48.529   2.5493   54.207   2.3786 -5.677849 3.486596 
1 1 1    4   11   37 o   63.196   1.9307  1805.64  107.382  1522.28  150.897  2096.34  152.843   58.087   2.9256   68.306   2.5200 -10.21893 3.861305 
1 1 1    4   11   38 o   20.832   2.0801  203.120   35.921  137.674   50.225  271.655   51.396   17.088   3.4293   24.575   2.3553 -7.486830 4.160224 
1 1 1    4   11   39 o   37.840   1.6057  642.201   53.815  609.163   73.018  681.486   79.623   36.787   2.2354   38.892   2.3056 -2.105503 3.211363 
1 1 1    4   11   40 o   35.837   2.0601  572.728   60.569  553.187   72.366  618.441  110.684   35.005   2.3282   36.670   3.3993 -1.664753 4.120174 
1 1 1    4   12    0 o  245.831   7.6004 27144.77  1644.37 29947.04  2322.02 24325.65  2328.99  258.786   10.140  232.877   11.324 -0.000000 0.000000 
1 1 1    4   12    1 o  186.870   5.7889 15557.04  960.543 15611.00  1358.92 15503.16  1357.91  187.195   8.1755  186.545   8.1979 0.6494293 11.57773 
1 1 1    4   12    2 o  298.442   12.677 39877.00  3359.38   0.0000   0.0000 39877.00  3359.38  ?   ?   298.442   12.677      ?      ? 
1 1 1    4   12    3 o  366.176   9.4929 60214.84  2906.04 60426.95  3559.46 59790.83  5032.54  367.746   10.901  364.605   15.545 3.140900 18.98571 
1 1 1    4   12    4 o  264.569   8.0079 31319.42  1879.27 29690.44  2658.47 32946.48  2656.90  257.639   11.621  271.500   11.021 -13.86121 16.01577 
1 1 1    4   12    5 o  257.712   7.7673 29586.69  1777.42 29586.69  1777.42   0.0000   0.0000  257.712   7.7673  ?   ?       ?      ? 
1 1 1    4   12    6 o  160.749   7.1730 11505.42  1023.84 11505.42  1023.84   0.0000   0.0000  160.749   7.1730  ?   ?       ?      ? 
1 1 1    4   12    7 o   77.654   2.5534  2645.37  167.053  2575.42  204.686  2784.90  289.096   76.144   3.0274   79.164   4.1127 -3.019302 5.106812 
1 1 1    4   12    8 o  272.169   8.2567 33187.38  1991.35 30787.05  2817.47 35583.38  2814.93  262.244   12.099  282.093   11.238 -19.84848 16.51337 
1 1 1    4   12    9 o  108.072   3.2884  5298.77  294.540  5503.30  361.096  4892.13  509.148  111.283   3.6543  104.861   5.4682 6.422157 6.576873 
1 1 1    4   12   10 o  361.354   9.0769 57322.34  2775.56 54218.09  3399.95 63524.32  4805.73  347.699   11.012  375.010   14.432 -27.31094 18.15381 
1 1 1    4   12   11 o   48.691   3.4975  1053.68  151.214   0.0000   0.0000  1053.68  151.214  ?   ?    48.691   3.4975      ?      ? 
1 1 1    4   12   12 o  230.523   7.0368 23863.42  1436.29 21787.68  2029.49 25946.28  2032.97  220.367   10.372  240.679   9.5128 -20.31256 14.07364 
1 1 1    4   12   13 o   46.497   2.4511  961.399  101.118  954.455  145.680  967.854  140.467   46.334   3.5409   46.661   3.3903 -0.3267860 4.902273 
1 1 1    4   12   14 o  227.706   5.9792 23149.81  1141.02 23022.50  1397.71 23404.17  1975.60  227.080   6.9319  228.331   9.7442 -1.251236 11.95832 
1 1 1    4   12   15 o  145.482   3.7918  9416.10  489.820  9416.10  489.820   0.0000   0.0000  145.482   3.7918  ?   ?       ?      ? 
1 1 1    4   12   16 o   62.078   2.4442  1782.68  120.535  1557.59  220.870  1878.15  143.843   59.147   4.2055   65.009   2.4919 -5.861645 4.888345 
1 1 1    4   12   17 f  265.322   5.6606 31591.55  1333.57 31739.55  1887.77 31444.12  1884.14  265.946   7.9941  264.698   8.0164 1.248474 11.32113 
1 1 1    4   12   18 o   52.416   1.4725  1238.72   67.146  1328.09   88.576  1117.97  102.956   54.677   1.8244   50.156   2.3118 4.520771 2.944979 
1 1 1    4   12   19 o  149.198   3.7529  9758.27  439.207  9562.15  510.229 10319.34  862.988  146.539   3.9213  151.856   6.4001 -5.316711 7.505844 
1 1 1    4   12   20 f   59.101   2.0951  1520.17  108.054  1385.09  138.261  1732.14  173.200   55.807   2.7901   62.395   3.1262 -6.587429 4.190192 
1 1 1    4   12   21 o  106.792   2.3067  5109.15  214.551  5258.58  279.851  4896.10  334.164  108.726   2.8987  104.858   3.5890 3.868507 4.613411 
1 1 1    4   12   22 o   59.378   1.6286  1579.79   84.656  1652.68  112.288  1483.80  128.858   60.984   2.0736   57.772   2.5120 3.212193 3.257286 
1 1 1    4   12   23 o  241.380   7.3919 26574.14  1584.30 26710.28  2246.60 26439.46  2234.53  241.995   10.455  240.766   10.452 1.228027 14.78377 
1 1 1    4   12   24 o   64.123   2.6345  1837.35  149.637  1935.80  208.517  1732.82  214.863   65.909   3.5629   62.337   3.8818 3.572758 5.269057 
1 1 1    4   12   25 f  103.570   3.1327  4822.54  273.315  4882.19  338.118  4710.10  464.255  104.617   3.6398  102.524   5.0997 2.093132 6.265432 
1 1 1    4   12   26 f   49.911   2.1886  1127.77   92.668  1172.00  116.412  1051.24  153.108   51.302   2.5555   48.520   3.5538 2.782646 4.377241 
1 1 1    4   12   27 o   6.0198   1.5629   12.600   11.140   17.223   14.523   5.9899   17.365   6.4318   2.1571   5.6077   2.2622 0.8240905 3.125763 
1 1 1    4   12   28 o  137.152   2.8869  8387.73  347.259  8114.06  453.569  8775.36  539.810  134.565   3.7960  139.740   4.3505 -5.174683 5.773739 
1 1 1    4   12   29 o   40.048   1.7246  732.699   59.757  614.082   90.516  824.334   79.558   37.080   2.7492   43.016   2.0829 -5.935917 3.449105 
1 1 1    4   12   30 o   93.009   2.8495  3863.63  227.302  3769.40  285.016  4028.28  376.759   91.630   3.5030   94.387   4.4954 -2.756683 5.699091 
1 1 1    4   12   31 f   40.297   2.0033  723.859   71.681  723.859   71.681   0.0000   0.0000   40.297   2.0033  ?   ?       ?      ? 
1 1 1    4   12   32 o   92.076   2.1967  3844.66  175.379  4012.98  227.878  3600.12  274.672   94.690   2.7103   89.462   3.4577 5.228340 4.393350 
1 1 1    4   12   33 o   37.157   1.5655  618.737   51.457  665.772   71.817  569.118   73.764   38.625   2.0940   35.689   2.3277 2.935223 3.130944 
1 1 1    4   12   34 o   50.765   1.7996  1163.88   80.482  1045.96  117.129  1269.35  110.775   48.274   2.7325   53.256   2.3425 -4.982307 3.599179 
1 1 1    4   12   35 o   40.296   1.6835  729.257   60.067  684.663   86.339  771.088   83.622   39.082   2.4880   41.509   2.2688 -2.426773 3.367098 
1 1 1    4   12   36 o   38.607   1.6260  680.072   54.521  594.492   82.972  745.105   72.329   36.387   2.5680   40.827   1.9951 -4.440098 3.251965 
1 1 1    4   12   37 o   6.2163   1.9396 -13.7678   21.043   5.2764   32.810 -27.0760   27.428   7.2913   3.0429   5.1413   2.4061 2.149913 3.879193 
1 1 1    4   12   38 o   37.431   1.7737  638.090   58.407  576.549   85.774  691.294   79.753   35.682   2.7072   39.180   2.2924 -3.498417 3.547455 
1 1 1    4   12   39 o   21.465   2.5459  221.526   45.897  252.222   60.966  181.372   69.729   23.543   2.9163   19.388   4.1739 4.155643 5.091836 
1 1 1    4   12   40 o   27.984   2.2690  362.132   54.869  373.387   70.688  345.073   87.030   28.647   2.7789   27.320   3.5876 1.327070 4.537971 
1 1 1    4   13    0 o   33.917   2.3833  526.197   70.094  539.276   98.262  512.647  100.019   34.383   3.2875   33.451   3.4515 -0.000000 0.000000 
1 1 1    4   13    2 o   25.610   2.1237  297.326   44.133  306.672   53.078  276.391   79.439   26.278   2.2747   24.942   3.5869 1.336420 4.247392 
1 1 1    4   13    3 o  176.428   7.7816 13865.80  1219.05 13865.80  1219.05   0.0000   0.0000  176.428   7.7816  ?   ?       ?      ? 
1 1 1    4   13    4 o  487.713   14.489 106814.30  6274.51 106814.30  6274.51   0.0000   0.0000  487.713   14.489  ?   ?       ?      ? 
1 1 1    4   13    5 o   87.012   3.1937  3363.26  246.752  3363.26  246.752   0.0000   0.0000   87.012   3.1937  ?   ?       ?      ? 
1 1 1    4   13    6 o  122.623   3.4001  6501.68  353.357  6106.49  432.930  7290.33  611.587  117.216   4.1595  128.029   5.3798 -10.81332 6.800266 
1 1 1    4   13    7 o  103.811   3.6409  4810.69  333.880  4249.57  472.247  5371.47  472.107   97.725   5.4422  109.896   4.8381 -12.17104 7.281821 
1 1 1    4   13    8 f  183.866   4.9091 14981.83  758.128 14801.85  929.113 15340.42  1311.43  182.340   5.7385  185.392   7.9665 -3.051773 9.818120 
1 1 1    4   13    9 o  214.331   6.5745 20544.44  1251.21 20523.59  1770.54 20565.23  1768.41  214.221   9.3081  214.441   9.2873 -0.2206726 13.14893 
1 1 1    4   13   10 o  136.072   6.2548  8250.51  755.725  8250.51  755.725   0.0000   0.0000  136.072   6.2548  ?   ?       ?      ? 
1 1 1    4   13   11 o   26.698   2.0533  306.845   45.564  290.075   54.761  344.578   82.140   25.553   2.4135   27.843   3.3224 -2.289677 4.106508 
1 1 1    4   13   12 o   74.729   2.2188  2337.59  130.303  2187.74  150.128  2795.24  262.355   70.174   2.4094   79.284   3.7266 -9.110405 4.437665 
1 1 1    4   13   13 o  210.570   6.4835 19887.68  1212.24 19813.40  1716.37 19961.61  1712.36  210.172   9.1971  210.969   9.1410 -0.7976990 12.96703 
1 1 1    4   13   14 o  155.735   4.9813 10877.49  686.167  9787.38  970.820 11965.66  969.955  147.858   7.3945  163.612   6.6766 -15.75325 9.962668 
1 1 1    4   13   15 o  223.312   6.8683 22475.69  1361.90 22577.96  1929.39 22374.13  1922.67  223.821   9.7081  222.804   9.7184 1.016159 13.73665 
1 1 1    4   13   16 o  287.897   7.4566 37011.78  1808.35 35996.63  2216.68 39031.62  3126.77  282.873   8.8252  292.922   12.022 -10.04810 14.91314 
1 1 1    4   13   17 o  129.761   5.7956  7522.09  667.771   0.0000   0.0000  7522.09  667.771  ?   ?   129.761   5.7956      ?      ? 
1 1 1    4   13   18 o   56.375   1.9081  1431.13   85.090  1453.69  100.201  1372.81  161.129   57.200   1.9728   55.549   3.2667 1.650356 3.816211 
1 1 1    4   13   19 o   60.949   1.8754  1560.12   93.176  1435.42  109.680  1883.48  176.620   56.831   2.1735   65.067   3.0570 -8.235580 3.750877 
1 1 1    4   13   20 o   34.134   1.3019  516.580   37.834  513.848   47.159  521.515   63.375   34.011   1.5616   34.256   2.0835 -0.2453423 2.603750 
1 1 1    4   13   21 o   71.211   2.2877  2250.70  138.432  2276.51  232.965  2236.61  172.113   71.503   3.6693   70.919   2.7332 0.5831604 4.575358 
1 1 1    4   13   22 o  227.124   9.8182 23431.34  1980.07 23431.34  1980.07   0.0000   0.0000  227.124   9.8182  ?   ?       ?      ? 
1 1 1    4   13   23 o   43.898   2.1450  895.703   76.062  958.288   92.241  762.730  134.453   46.426   2.2376   41.369   3.6602 5.056572 4.289987 
1 1 1    4   13   24 o   67.327   4.1192  2024.06  246.257  2024.06  246.257   0.0000   0.0000   67.327   4.1192  ?   ?       ?      ? 
1 1 1    4   13   25 o   92.445   2.6169  3705.99  191.294  3581.70  222.599  4057.01  374.082   89.676   2.7955   95.213   4.4247 -5.537399 5.233826 
1 1 1    4   13   26 o   63.140   1.8803  1772.54  104.882  1814.73  157.255  1738.73  140.762   63.805   2.7757   62.475   2.5374 1.329758 3.760678 
1 1 1    4   13   27 f  122.630   2.9383  6763.90  318.920  6284.68  457.479  7216.98  444.829  118.332   4.3540  126.928   3.9469 -8.595963 5.876619 
1 1 1    4   13   28 o   29.188   1.4580  380.242   37.182  295.933   51.336  473.278   53.927   25.769   2.2435   32.607   1.8625 -6.838217 2.915906 
1 1 1    4   13   29 o  107.690   3.7672  5286.06  359.063  5144.15  524.994  5410.79  492.178  106.210   5.5668  109.171   5.0773 -2.960617 7.534442 
1 1 1    4   13   30 o  117.368   4.0677  6212.24  423.918  6212.24  423.918   0.0000   0.0000  117.368   4.0677  ?   ?       ?      ? 
1 1 1    4   13   31 o  114.936   2.8098  5971.58  286.389  5831.21  412.588  6102.11  397.846  113.573   4.0913  116.299   3.8526 -2.726372 5.619682 
1 1 1    4   13   32 o   66.794   2.0137  2011.17  118.714  1855.75  173.084  2149.23  163.130   64.301   3.0315   69.287   2.6515 -4.986031 4.027453 
1 1 1    4   13   33 o   68.544   2.0683  2135.29  124.296  1831.31  180.962  2406.79  171.020   63.795   3.1946   73.293   2.6278 -9.498093 4.136534 
1 1 1    4   13   34 o   66.906   1.9953  2022.35  117.845  1870.11  171.792  2157.67  161.960   64.462   3.0013   69.350   2.6301 -4.887535 3.990681 
1 1 1    4   13   35 o   8.3161   2.4088   13.918   22.336   12.926   55.099   14.114   24.434   9.5916   3.9680   7.0406   2.7320 2.551049 4.817556 
1 1 1    4   13   36 o   34.331   1.5732  526.075   47.864  488.857   65.420  568.949   70.215   33.029   2.2307   35.634   2.2191 -2.604782 3.146483 
1 1 1    4   13   37 o   75.484   2.1733  2591.52  145.197  2472.55  210.753  2699.02  200.324   73.753   3.2182   77.214   2.9218 -3.461723 4.346669 
1 1 1    4   13   38 o   51.812   2.2226  1203.41   99.554  1135.81  125.633  1317.49  163.209   50.023   2.8284   53.601   3.4292 -3.577511 4.445135 
1 1 1    4   13   39 o   22.848   2.0108  236.484   40.292  244.696   62.475  230.635   52.722   23.146   3.0399   22.550   2.6331 0.5958138 4.021695 
1 1 1    4   13   40 o   32.592   1.8070  476.784   52.008  542.591   78.396  425.056   69.506   34.580   2.5532   30.605   2.5577 3.974760 3.613938 
1 1 1    4   14    1 o  313.223   13.289 44060.23  3695.85 44060.23  3695.85   0.0000   0.0000  313.223   13.289  ?   ?       ?      ? 
1 1 1    4   14    2 o  141.592   4.5738  8913.59  575.043  8913.59  575.043   0.0000   0.0000  141.592   4.5738  ?   ?       ?      ? 
1 1 1    4   14    3 o   73.645   2.8768  2409.38  188.124  2409.38  188.124   0.0000   0.0000   73.645   2.8768  ?   ?       ?      ? 
1 1 1    4   14    4 o  290.934   7.4793 37604.99  1827.42 36973.40  2237.29 38871.01  3167.56  287.699   8.7579  294.168   12.127 -6.469025 14.95854 
1 1 1    4   14    5 o   85.427   4.4794  3245.45  339.786  3245.45  339.786   0.0000   0.0000   85.427   4.4794  ?   ?       ?      ? 
1 1 1    4   14    6 o  159.623   7.1484 11360.66  1013.19 11360.66  1013.19   0.0000   0.0000  159.623   7.1484  ?   ?       ?      ? 
1 1 1    4   14    7 o  190.495   8.3570 16208.70  1413.58 16208.70  1413.58   0.0000   0.0000  190.495   8.3570  ?   ?       ?      ? 
1 1 1    4   14    8 o   22.551   2.5397  231.110   49.094  242.462   65.753  216.809   73.801   23.358   3.1703   21.744   3.9686 1.614098 5.079431 
1 1 1    4   14    9 o  288.611   8.7490 37574.54  2242.08 37814.51  3171.79 37334.86  3169.78  289.546   12.337  287.677   12.409 1.868744 17.49804 
1 1 1    4   14   10 o  161.792   4.5282 11855.67  608.262 12206.05  745.131 11155.85  1053.07  165.570   5.0683  158.015   7.5054 7.555222 9.056483 
1 1 1    4   14   11 o  248.533   7.5912 27800.45  1674.66 26967.25  2368.98 28632.72  2367.67  244.759   10.900  252.308   10.568 -7.548706 15.18240 
1 1 1    4   14   12 o   92.152   2.9461  3842.83  224.963  3964.23  275.218  3598.43  390.512   94.424   3.2825   89.881   4.8931 4.542809 5.892135 
1 1 1    4   14   13 o  174.190   4.4584 13562.47  595.950 13568.59  687.777 13544.02  1193.81  174.546   4.4377  173.835   7.7342 0.7112274 8.916856 
1 1 1    4   14   14 o   34.890   1.7834  507.381   45.931  482.829   51.519  602.505  101.406   32.969   1.7598   36.810   3.1025 -3.840458 3.566886 
1 1 1    4   14   15 o   83.337   3.0975  3088.55  229.210  3088.55  229.210   0.0000   0.0000   83.337   3.0975  ?   ?       ?      ? 
1 1 1    4   14   16 o   78.799   3.0582  2761.55  213.980  2761.55  213.980   0.0000   0.0000   78.799   3.0582  ?   ?       ?      ? 
1 1 1    4   14   17 o  199.651   8.8085 17965.07  1561.56 17965.07  1561.56   0.0000   0.0000  199.651   8.8085  ?   ?       ?      ? 
1 1 1    4   14   18 o   90.879   2.8855  3690.02  215.352  3654.02  385.743  3706.32  259.568   90.493   4.8006   91.266   3.2030 -0.7723770 5.771059 
1 1 1    4   14   19 o  136.257   3.0685  8278.48  371.251  8256.67  526.352  8300.08  523.713  136.076   4.3562  136.438   4.3229 -0.3617401 6.137083 
1 1 1    4   14   20 o  148.902   4.0190  9964.42  502.315 10073.40  618.843  9753.94  860.017  150.276   4.6377  147.528   6.5652 2.748611 8.038053 
1 1 1    4   14   21 o  136.775   3.7357  8239.92  429.372  7998.56  524.466  8730.50  747.716  133.917   4.4106  139.633   6.0306 -5.716324 7.471413 
1 1 1    4   14   22 o   72.855   2.4214  2360.97  146.455  2354.97  177.870  2373.59  258.076   72.754   2.7534   72.956   3.9838 -0.2025070 4.842721 
1 1 1    4   14   23 o  104.602   2.9118  4839.08  235.220  4792.95  271.652  4977.30  470.211  103.755   2.9486  105.449   5.0218 -1.694168 5.823507 
1 1 1    4   14   24 o   63.740   2.7511  1809.07  155.706  1809.07  155.706   0.0000   0.0000   63.740   2.7511  ?   ?       ?      ? 
1 1 1    4   14   25 o  148.786   4.0406  9972.35  507.631  9923.27  627.163 10065.60  864.427  148.637   4.7519  148.934   6.5365 -0.2969818 8.081269 
1 1 1    4   14   26 o   13.063   1.6714   79.976   18.466   94.610   24.804   61.783   27.657   14.583   1.9155   11.543   2.7395 3.040547 3.342791 
1 1 1    4   14   27 o   16.628   1.3486  121.626   19.317  117.365   24.314  128.918   31.806   16.242   1.6859   17.013   2.1054 -0.7709980 2.697202 
1 1 1    4   14   28 o  103.204   2.7300  4531.88  227.826  4202.50  267.024  5413.25  436.799   96.904   3.1033  109.504   4.4923 -12.60052 5.459939 
1 1 1    4   14   29 o   29.344   1.6018  380.893   41.348  361.984   54.327  406.928   63.746   28.493   2.1473   30.195   2.3776 -1.702484 3.203696 
1 1 1    4   14   30 o   50.681   1.8052  1159.33   80.218  1063.69  120.327  1235.84  107.625   48.750   2.7798   52.613   2.3037 -3.863392 3.610301 
1 1 1    4   14   31 o   62.525   2.5687  1833.76  127.064  1596.18  233.510  1933.69  151.449   59.305   4.4343   65.746   2.5942 -6.441418 5.137466 
1 1 1    4   14   32 o   33.249   2.2848  493.870   67.453   0.0000   0.0000  493.870   67.453  ?   ?    33.249   2.2848      ?      ? 
1 1 1    4   14   33 o   22.680   2.1961  243.145   33.198  221.611   74.823  248.424   37.044   21.759   4.0208   23.600   1.7677 -1.841173 4.392213 
1 1 1    4   14   34 f   47.729   1.7202  1022.58   72.765  963.771  103.798  1079.42  102.036   46.361   2.5215   49.097   2.3405 -2.736313 3.440325 
1 1 1    4   14   35 o   11.137   2.4618   51.962   25.779   70.400   45.277   43.118   31.358   12.399   3.7743   9.8745   3.1616 2.524590 4.923513 
1 1 1    4   14   36 o   29.989   1.7753  405.132   46.715  399.211   71.479  409.547   61.720   29.767   2.7043   30.211   2.3008 -0.4436321 3.550590 
1 1 1    4   14   37 o   15.236   2.9111  102.972   38.659  143.388   67.654   83.377   47.108   17.200   4.4091   13.273   3.8023 3.927809 5.822180 
1 1 1    4   14   38 o   29.526   1.6304  398.223   42.155  442.834   57.422  346.074   62.084   31.389   2.0602   27.664   2.5275 3.725443 3.260757 
1 1 1    4   14   39 o   36.397   1.7080  599.363   55.146  605.891   76.556  592.322   79.504   36.620   2.3544   36.174   2.4751 0.4453926 3.416059 
1 1 1    4   15    2 o   43.382   2.4630  839.035   94.551  907.500  132.602  768.223  134.856   45.190   3.3046   41.574   3.6531 3.616413 4.926053 
1 1 1    4   15    3 o  186.065   4.7066 14837.23  743.371 13554.79  908.893 17428.53  1291.97  174.468   5.8669  197.663   7.3611 -23.19504 9.413101 
1 1 1    4   15    4 o  100.410   3.1086  4530.82  258.871  4618.41  315.866  4351.63  451.786  101.936   3.4897   98.883   5.1455 3.052544 6.217233 
1 1 1    4   15    5 o  204.981   6.3348 18813.76  1151.68 17779.67  1628.57 19848.23  1628.88  199.298   9.2028  210.663   8.7079 -11.36470 12.66960 
1 1 1    4   15    6 o  247.988   7.5616 27628.12  1664.73 27015.21  2354.65 28240.64  2353.92  245.205   10.815  250.771   10.571 -5.565933 15.12313 
1 1 1    4   15    7 o   21.426   2.6151  205.667   48.002  158.868   64.768  262.704   71.502   18.541   4.0476   24.310   3.3124 -5.769529 5.230187 
1 1 1    4   15    8 o  194.103   8.5195 16866.12  1468.36 16866.12  1468.36   0.0000   0.0000  194.103   8.5195  ?   ?       ?      ? 
1 1 1    4   15    9 o   52.290   2.2644  1240.18   97.615  1285.52  119.052  1147.16  170.518   53.790   2.4926   50.789   3.7811 3.001091 4.528733 
1 1 1    4   15   10 o  119.580   3.6183  6570.18  355.736  6943.46  435.533  5822.04  616.586  124.929   3.9262  114.232   6.0788 10.69679 7.236536 
1 1 1    4   15   11 o  145.198   4.1060  9501.05  496.087  9679.55  607.198  9142.70  860.330  147.407   4.6390  142.988   6.7761 4.418488 8.211934 
1 1 1    4   15   12 o   57.974   2.4447  1644.44  102.086  1774.79  117.352  1238.94  206.985   63.204   2.0910   52.743   4.4196 10.46043 4.889328 
1 1 1    4   15   13 o   85.890   2.4875  3168.56  165.900  3055.36  190.961  3516.92  334.997   82.911   2.5939   88.869   4.2453 -5.958366 4.974997 
1 1 1    4   15   14 o  143.626   6.5132  9228.83  830.636  9228.83  830.636   0.0000   0.0000  143.626   6.5132  ?   ?       ?      ? 
1 1 1    4   15   15 o  141.343   4.5243  8903.59  567.821  8903.59  567.821   0.0000   0.0000  141.343   4.5243  ?   ?       ?      ? 
1 1 1    4   15   16 o  177.516   5.5626 14167.09  876.732 14295.70  1236.51 14037.06  1243.29  178.342   7.8083  176.689   7.9246 1.653107 11.12518 
1 1 1    4   15   17 o  138.463   4.5091  8587.49  554.367  8690.45  786.441  8485.81  781.567  139.291   6.3585  137.635   6.3952 1.656754 9.018280 
1 1 1    4   15   18 o  141.942   6.4897  9032.09  817.943   0.0000   0.0000  9032.09  817.943  ?   ?   141.942   6.4897      ?      ? 
1 1 1    4   15   19 o   81.800   3.1166  2982.49  226.316  3018.21  324.345  2948.59  315.940   82.275   4.4397   81.326   4.3751 0.9494553 6.233194 
1 1 1    4   15   20 o   11.849   1.6522   68.255   19.356  129.445   26.835   1.8911   27.946   17.069   1.7705   6.6287   2.7900 10.44015 3.304363 
1 1 1    4   15   21 o   81.666   2.4238  2960.33  151.858  2950.15  175.031  2991.33  305.390   81.450   2.4201   81.882   4.2003 -0.4322433 4.847650 
1 1 1    4   15   22 o  153.428   4.1329 10810.00  480.823 11050.29  555.112 10088.13  962.140  157.368   3.9726  149.489   7.2484 7.879089 8.265706 
1 1 1    4   15   23 o   94.434   2.9617  3982.44  229.031  3993.94  413.501  3977.35  275.081   94.411   4.9325   94.456   3.2798 -0.4589081E-01 5.923419 
1 1 1    4   15   24 o   13.009   1.3119   76.248   14.528   58.743   19.931   96.088   21.219   11.316   2.0596   14.702   1.6255 -3.385929 2.623731 
1 1 1    4   15   25 o   85.956   2.6071  3284.17  191.276  3232.11  238.668  3377.64  319.812   85.093   3.1587   86.819   4.1485 -1.725792 5.214205 
1 1 1    4   15   26 f   42.511   1.8171  777.804   67.281  664.224   85.605  961.334  108.818   38.598   2.4977   46.424   2.6398 -7.825577 3.634200 
1 1 1    4   15   27 o   74.610   2.2050  2418.27  133.356  2319.41  157.506  2668.56  250.615   72.104   2.4601   77.116   3.6600 -5.011772 4.409919 
1 1 1    4   15   28 o  116.931   3.3795  6149.33  337.422  6025.36  421.071  6371.77  564.057  115.612   4.1017  118.250   5.3720 -2.638382 6.758907 
1 1 1    4   15   29 o   37.976   1.9797  629.373   57.361  614.713   65.645  676.711  117.960   37.137   1.9907   38.815   3.4225 -1.678501 3.959403 
1 1 1    4   15   30 o   58.997   2.5069  1555.94  131.327   0.0000   0.0000  1555.94  131.327  ?   ?    58.997   2.5069      ?      ? 
1 1 1    4   15   31 o  111.827   3.7292  5643.59  370.291   0.0000   0.0000  5643.59  370.291  ?   ?   111.827   3.7292      ?      ? 
1 1 1    4   15   32 o   49.815   1.7719  1131.17   76.599  1000.92  117.417  1227.67  101.068   47.220   2.8004   52.410   2.1718 -5.190643 3.543840 
1 1 1    4   15   33 o   70.150   2.0726  2218.69  128.712  2127.54  186.962  2300.80  177.461   68.735   3.0633   71.564   2.7927 -2.829308 4.145234 
1 1 1    4   15   34 o   21.896   1.9912  219.687   37.604  196.559   58.864  235.632   48.877   20.865   3.1772   22.927   2.4009 -2.062111 3.982356 
1 1 1    4   15   35 o   80.225   2.2117  2908.36  157.391  2967.04  228.663  2855.53  216.967   80.968   3.1805   79.482   3.0743 1.486282 4.423433 
1 1 1    4   15   36 o   72.773   2.4843  2370.12  155.505  2227.74  194.516  2622.28  258.859   70.023   3.1284   75.522   3.8601 -5.499229 4.968686 
1 1 1    4   15   37 o   64.130   2.3730  1837.16  127.393  2022.62  224.984  1749.64  154.557   66.159   3.8298   62.101   2.8029 4.057938 4.745904 
1 1 1    4   15   38 o   44.408   1.8231  893.814   71.612  891.774  105.895  895.532   97.210   44.321   2.6908   44.495   2.4605 -0.1737823 3.646147 
1 1 1    4   15   39 o   15.847   3.0956  116.177   38.155  126.374   88.135  113.826   42.326   16.209   5.3095   15.486   3.1845 0.7231550 6.191229 
1 1 1    4   16    0 o  383.943   16.418 66747.29  5574.02   0.0000   0.0000 66747.29  5574.02  383.943   16.418  383.943   16.418 -0.000000 0.000000 
1 1 1    4   16    2 o  114.648   5.5088  5855.12  560.797   0.0000   0.0000  5855.12  560.797  ?   ?   114.648   5.5088      ?      ? 
1 1 1    4   16    4 o  222.083   6.8218 22132.50  1344.84 21504.07  1901.07 22762.01  1902.70  218.894   9.7809  225.271   9.5122 -6.377090 13.64359 
1 1 1    4   16    5 o   41.760   2.4348  775.162   90.103  711.088  125.987  842.249  128.915   39.992   3.5479   43.528   3.3354 -3.535934 4.869572 
1 1 1    4   16    6 o   92.121   3.3402  3777.65  273.220  3793.80  385.682  3761.38  387.105   92.320   4.7049   91.923   4.7426 0.3972092 6.680468 
1 1 1    4   16    7 o  216.551   5.8306 21133.00  1052.32 21395.42  1287.99 20606.14  1825.01  218.914   6.6260  214.187   9.5959 4.727112 11.66130 
1 1 1    4   16    8 o  180.625   4.9047 14623.02  739.759 14698.21  905.283 14471.93  1283.38  181.540   5.6160  179.711   8.0426 1.828857 9.809333 
1 1 1    4   16    9 o  129.957   3.8191  7702.09  409.786  8020.90  501.228  7059.43  711.638  134.222   4.2056  125.692   6.3762 8.529907 7.638283 
1 1 1    4   16   10 o  282.163   12.206 36193.86  3058.26 36193.86  3058.26   0.0000   0.0000  282.163   12.206  ?   ?       ?      ? 
1 1 1    4   16   11 o   42.519   2.1375  876.617   61.974  924.067   69.480  691.907  137.085   45.611   1.7156   39.427   3.9157 6.183830 4.275047 
1 1 1    4   16   12 f   85.092   2.7370  3216.18  195.287  3202.05  239.337  3244.33  337.795   84.850   3.1767   85.334   4.4580 -0.4846802 5.474081 
1 1 1    4   16   13 o  149.810   6.7686 10049.23  900.375 10049.23  900.375   0.0000   0.0000  149.810   6.7686  ?   ?       ?      ? 
1 1 1    4   16   14 o  120.050   3.9904  6417.98  425.365  6417.98  425.365   0.0000   0.0000  120.050   3.9904  ?   ?       ?      ? 
1 1 1    4   16   15 o  163.952   5.1850 12070.63  754.635 11705.07  1063.00 12442.04  1071.48  161.428   7.4160  166.476   7.2485 -5.047409 10.37003 
1 1 1    4   16   16 o  116.425   3.9011  6038.27  403.295  6038.27  403.295   0.0000   0.0000  116.425   3.9011  ?   ?       ?      ? 
1 1 1    4   16   17 o  111.086   3.7639  5513.28  371.157  5328.69  520.684  5703.98  529.211  109.190   5.3704  112.983   5.2751 -3.792824 7.527808 
1 1 1    4   16   18 o  163.322   7.3304 11979.79  1063.06   0.0000   0.0000 11979.79  1063.06  ?   ?   163.322   7.3304      ?      ? 
1 1 1    4   16   19 o  129.905   6.0481  7558.41  697.639   0.0000   0.0000  7558.41  697.639  ?   ?   129.905   6.0481      ?      ? 
1 1 1    4   16   20 o   72.980   2.9406  2378.68  189.853  2641.98  270.846  2124.34  266.200   76.971   3.9629   68.989   4.3455 7.981842 5.881180 
1 1 1    4   16   21 o  103.469   2.4681  4772.77  226.710  4693.41  321.986  4850.80  319.265  102.611   3.5339  104.328   3.4464 -1.716576 4.936226 
1 1 1    4   16   22 o   60.582   2.4585  1676.46  118.267  1547.35  220.151  1728.83  140.218   58.838   4.2139   62.326   2.5337 -3.488201 4.916912 
1 1 1    4   16   23 o   24.302   1.3290  270.238   27.175  289.251   34.140  237.359   44.895   25.510   1.5072   23.094   2.1893 2.415836 2.657958 
1 1 1    4   16   24 o   83.180   2.1425  3089.00  158.131  2997.09  225.403  3178.08  221.900   81.951   3.0976   84.408   2.9607 -2.456932 4.284900 
1 1 1    4   16   25 o   26.882   1.6089  322.138   35.947  322.526   43.743  321.331   63.084   26.923   1.8298   26.841   2.6469 0.8193970E-01 3.217737 
1 1 1    4   16   26 o   81.432   2.5004  2936.42  174.426  2839.08  217.908  3110.03  291.008   79.672   3.0802   83.192   3.9395 -3.520355 5.000718 
1 1 1    4   16   27 o   36.848   1.4205  598.249   46.218  533.070   61.720  681.457   69.735   34.588   2.0096   39.107   2.0082 -4.518944 2.841025 
1 1 1    4   16   28 o   13.366   2.5046   75.680   20.880   75.184   21.974   80.293   66.993   12.990   1.9051   13.742   4.6328 -0.7510757 5.009171 
1 1 1    4   16   29 o   21.968   1.8120  214.656   34.514  221.037   55.481  210.629   44.081   22.217   2.8123   21.719   2.2857 0.4978848 3.624036 
1 1 1    4   16   30 o  110.198   2.4002  5388.74  232.447  4962.33  303.523  5993.54  361.481  105.061   3.2536  115.335   3.5297 -10.27426 4.800486 
1 1 1    4   16   31 o   20.022   2.0174  190.154   33.297  146.107   51.160  222.523   43.857   17.727   3.3735   22.317   2.2133 -4.589842 4.034721 
1 1 1    4   16   32 o   70.197   2.0308  2210.52  126.381  2293.42  185.092  2138.10  172.983   71.413   2.9189   68.981   2.8242 2.432487 4.061534 
1 1 1    4   16   33 o   36.277   1.7787  592.727   56.803  570.388   85.186  610.612   76.222   35.632   2.6924   36.922   2.3249 -1.290318 3.557325 
1 1 1    4   16   34 o   48.861   1.7736  1074.24   76.671  968.178  108.259  1180.97  108.601   46.410   2.6270   51.313   2.3835 -4.902805 3.547202 
1 1 1    4   16   35 o   41.906   2.0607  797.242   75.185  812.900   97.801  774.619  117.562   42.489   2.5923   41.324   3.2039 1.165073 4.121299 
1 1 1    4   16   36 o   32.936   1.7789  490.388   51.638  488.157   77.782  492.147   69.050   32.833   2.6680   33.038   2.3537 -0.2057152 3.557854 
1 1 1    4   16   37 o   38.231   1.6504  659.044   55.958  649.313   77.008  669.931   81.453   37.945   2.2856   38.517   2.3816 -0.5721512 3.300874 
1 1 1    4   16   38 o   14.329   2.8825   89.888   32.945  113.784   73.000   83.776   36.918   15.393   4.8111   13.266   3.1763 2.127493 5.765052 
1 1 1    4   17    0 f  156.741   7.1224 11009.08  986.621   0.0000   0.0000 11009.08  986.621  156.741   7.1224  156.741   7.1224 -0.000000 0.000000 
1 1 1    4   17    1 o   95.353   4.8349  4048.61  409.361  4048.61  409.361   0.0000   0.0000   95.353   4.8349  ?   ?       ?      ? 
1 1 1    4   17    2 o  203.583   8.9068 18590.53  1610.08 18590.53  1610.08   0.0000   0.0000  203.583   8.9068  ?   ?       ?      ? 
1 1 1    4   17    3 o  108.376   5.3003  5234.45  510.059   0.0000   0.0000  5234.45  510.059  ?   ?   108.376   5.3003      ?      ? 
1 1 1    4   17    4 f  134.821   6.2542  8115.14  748.714   0.0000   0.0000  8115.14  748.714  ?   ?   134.821   6.2542      ?      ? 
1 1 1    4   17    5 f   95.699   4.8686  4080.88  413.713   0.0000   0.0000  4080.88  413.713  ?   ?    95.699   4.8686      ?      ? 
1 1 1    4   17    6 o  143.204   4.6043  9165.03  585.432  9033.85  822.495  9299.74  833.467  142.165   6.5156  144.243   6.5074 -2.078201 9.208648 
1 1 1    4   17    7 o  147.561   4.7586  9738.01  623.438  9583.81  881.598  9892.27  881.753  146.384   6.7825  148.738   6.6763 -2.354080 9.517139 
1 1 1    4   17    8 o  211.747   6.5322 20044.99  1228.19 20044.99  1228.19   0.0000   0.0000  211.747   6.5322  ?   ?       ?      ? 
1 1 1    4   17    9 o  167.684   5.3058 12603.53  789.881 12855.71  1117.03 12351.31  1117.09  169.377   7.4272  165.990   7.5792 3.387802 10.61165 
1 1 1    4   17   10 o  180.085   4.9366 14638.54  739.891 14861.89  905.100 14188.63  1284.59  182.452   5.5868  177.717   8.1405 4.734634 9.873180 
1 1 1    4   17   11 o  130.109   6.0491  7566.92  698.847  7566.92  698.847   0.0000   0.0000  130.109   6.0491  ?   ?       ?      ? 
1 1 1    4   17   12 o  128.998   4.2251  7412.93  483.951  7412.93  483.951   0.0000   0.0000  128.998   4.2251  ?   ?       ?      ? 
1 1 1    4   17   13 o  100.360   3.4925  4483.05  311.234  4483.05  311.234   0.0000   0.0000  100.360   3.4925  ?   ?       ?      ? 
1 1 1    4   17   14 o   80.591   3.0656  2893.94  219.320  2825.22  306.018  2966.51  314.485   79.608   4.3292   81.573   4.3418 -1.965416 6.131276 
1 1 1    4   17   15 o  104.404   3.0615  4761.63  268.881  4565.34  327.926  5164.35  469.706  101.252   3.6474  107.557   4.9182 -6.305099 6.123087 
1 1 1    4   17   16 o   37.683   2.2485  669.111   67.325  725.194   81.114  544.911  120.708   40.392   2.2616   34.974   3.8869 5.418262 4.496972 
1 1 1    4   17   17 o   91.828   3.3044  3759.37  269.345  3633.04  375.947  3892.60  386.078   90.243   4.6917   93.414   4.6545 -3.171661 6.608831 
1 1 1    4   17   18 o  171.820   4.7561 13381.81  679.203 13623.33  830.586 12894.33  1180.01  174.537   5.3593  169.102   7.8587 5.435791 9.512226 
1 1 1    4   17   19 o  185.282   4.9249 15281.75  766.594 14929.71  937.731 15991.05  1331.05  182.498   5.7868  188.066   7.9708 -5.568649 9.849851 
1 1 1    4   17   20 o   11.864   1.7557   60.891   19.061   23.624   25.151  111.175   29.215   7.9153   2.8286   15.813   2.0807 -7.897707 3.511484 
1 1 1    4   17   21 o  159.477   3.5631 11407.07  504.283 11011.37  714.616 11799.56  711.720  156.691   5.1362  162.263   4.9397 -5.572418 7.126133 
1 1 1    4   17   22 f  178.910   5.6284 14438.46  894.138   0.0000   0.0000 14438.46  894.138  ?   ?   178.910   5.6284      ?      ? 
1 1 1    4   17   23 o  126.877   3.5415  7159.63  381.113  6967.04  470.745  7525.98  649.269  124.665   4.2526  129.089   5.6644 -4.423630 7.083070 
1 1 1    4   17   24 o  194.904   5.2041 17289.46  855.178 16927.25  1051.64 17996.58  1469.38  192.923   6.1390  196.885   8.4050 -3.962067 10.40817 
1 1 1    4   17   25 o   87.345   2.2705  3414.16  176.081  3417.82  250.814  3410.61  247.256   87.387   3.2324   87.304   3.1895 0.8302307E-01 4.541080 
1 1 1    4   17   26 o   83.434   2.9892  3152.17  220.044  2748.53  311.153  3556.00  311.226   77.985   4.4934   88.884   3.9434 -10.89892 5.978397 
1 1 1    4   17   27 o   38.600   2.4608  703.923   79.502  811.365  102.298  540.065  126.332   42.601   2.7043   34.599   4.1121 8.001671 4.921655 
1 1 1    4   17   28 o   10.867   1.9178   54.126   18.776   38.488   25.720   71.966   27.471   9.2716   2.8489   12.462   2.5681 -3.190202 3.835503 
1 1 1    4   17   29 o   49.415   1.6854  1105.51   72.932  975.137  108.242  1213.90   98.699   46.679   2.6115   52.151   2.1314 -5.471348 3.370870 
1 1 1    4   17   30 o   69.372   1.9907  2146.42  122.290  2366.99  180.054  1957.56  166.615   72.669   2.7904   66.075   2.8398 6.594452 3.981336 
1 1 1    4   17   31 o   23.969   1.5703  255.643   33.336  236.425   45.311  278.318   49.219   22.992   2.2194   24.946   2.2220 -1.953789 3.140610 
1 1 1    4   17   32 o   76.888   2.1403  2660.02  145.958  2715.79  212.348  2610.08  200.953   77.632   3.0805   76.145   2.9721 1.487106 4.280560 
1 1 1    4   17   33 o   39.820   2.0131  710.744   70.608  690.668   93.520  737.360  107.679   39.199   2.6869   40.442   2.9986 -1.242466 4.026263 
1 1 1    4   17   34 o   67.804   2.3791  2063.44  139.695  1983.95  177.373  2193.27  226.699   66.252   3.0151   69.357   3.6811 -3.105789 4.758278 
1 1 1    4   17   35 o   31.373   1.6555  437.960   45.823  380.809   61.279  510.454   69.015   29.073   2.3737   33.674   2.3082 -4.600414 3.310952 
1 1 1    4   17   36 o   24.270   2.3805  252.228   45.339  308.866   91.608  233.853   52.178   25.802   3.9985   22.738   2.5844 3.063845 4.761009 
1 1 1    4   17   37 o   20.351   2.0835  186.374   37.651   0.0000   0.0000  186.374   37.651  ?   ?    20.351   2.0835      ?      ? 
1 1 1    4   18    0 o  188.096   8.3534 15887.70  1388.91   0.0000   0.0000 15887.70  1388.91  188.096   8.3534  188.096   8.3534 -0.000000 0.000000 
1 1 1    4   18    1 o   13.713   2.7378   86.709   34.603   93.885   44.627   75.889   54.797   14.248   3.5424   13.177   4.1752 1.071326 5.475536 
1 1 1    4   18    2 o  150.790   6.8467 10171.17  916.729 10171.17  916.729   0.0000   0.0000  150.790   6.8467  ?   ?       ?      ? 
1 1 1    4   18    3 o   74.942   4.1941  2500.59  279.093  2500.59  279.093   0.0000   0.0000   74.942   4.1941  ?   ?       ?      ? 
1 1 1    4   18    4 o  105.891   3.6939  5004.23  346.997  5236.52  489.664  4769.90  491.800  108.374   5.0885  103.409   5.3561 4.964798 7.387827 
1 1 1    4   18    5 o   80.948   3.1460  2927.37  225.080  3252.84  318.489  2602.63  318.134   85.471   4.1965   76.425   4.6880 9.045845 6.291953 
1 1 1    4   18    6 o  221.851   9.6967 22203.76  1910.16   0.0000   0.0000 22203.76  1910.16  ?   ?   221.851   9.6967      ?      ? 
1 1 1    4   18    8 o  255.135   7.8132 29552.55  1769.84 28983.53  2496.99 30127.03  2508.93  252.624   11.132  257.645   10.967 -5.020065 15.62638 
1 1 1    4   18    9 o   71.512   2.8568  2273.95  181.401  2273.95  181.401   0.0000   0.0000   71.512   2.8568  ?   ?       ?      ? 
1 1 1    4   18   10 o  121.688   5.7596  6616.27  622.333  6616.27  622.333   0.0000   0.0000  121.688   5.7596  ?   ?       ?      ? 
1 1 1    4   18   11 o   69.959   2.3598  2190.89  124.818  2202.79  143.187  2153.20  254.721   70.400   2.2906   69.517   4.1265 0.8824997 4.719653 
1 1 1    4   18   12 o  248.655   6.7028 28195.45  1386.73 28597.77  1696.61 27385.73  2406.94  252.215   7.5757  245.095   11.060 7.120285 13.40557 
1 1 1    4   18   13 o   26.304   1.8377  278.217   30.936  266.473   33.311  351.853   83.411   24.493   1.5317   28.116   3.3410 -3.623753 3.675416 
1 1 1    4   18   14 o   62.486   2.7077  1737.26  150.136  1681.65  207.737  1798.07  217.231   61.442   3.8077   63.531   3.8508 -2.088860 5.415487 
1 1 1    4   18   15 o   96.628   2.9979  4157.03  241.353  4148.65  294.140  4174.29  422.250   96.544   3.4312   96.713   4.9170 -0.1688309 5.995822 
1 1 1    4   18   16 o  147.499   3.5808  9180.17  414.538  8623.20  477.667 10879.47  834.340  139.122   3.8667  155.877   6.0280 -16.75473 7.161633 
1 1 1    4   18   17 o  129.252   3.6033  7622.44  352.644  7770.17  406.431  7172.47  709.322  132.079   3.4655  126.424   6.3187 5.655441 7.206665 
1 1 1    4   18   18 o  190.109   6.0006 16403.43  1012.01 17099.86  1426.08 15696.91  1436.38  194.279   8.2667  185.939   8.6999 8.340424 12.00113 
1 1 1    4   18   19 f  133.075   3.5392  7896.80  418.202  7896.80  418.202   0.0000   0.0000  133.075   3.5392  ?   ?       ?      ? 
1 1 1    4   18   20 o   78.495   2.6766  2782.56  174.079  2841.04  212.373  2662.81  303.900   79.851   2.9953   77.140   4.4368 2.710670 5.353172 
1 1 1    4   18   21 o   34.246   1.4643  547.756   42.348  651.745   55.781  406.284   65.063   38.288   1.6408   30.205   2.4259 8.082808 2.928657 
1 1 1    4   18   22 o   66.604   2.2564  1946.81  130.201  1836.47  164.824  2129.93  212.334   64.170   2.8927   69.039   3.4637 -4.869354 4.512750 
1 1 1    4   18   23 o   39.737   1.8992  705.767   66.310  714.205   87.942  694.648  100.950   40.027   2.4743   39.447   2.8821 0.5801735 3.798492 
1 1 1    4   18   24 o   61.635   1.8159  1695.49   99.349  1643.18  140.320  1748.08  140.682   60.677   2.6044   62.593   2.5312 -1.915958 3.631814 
1 1 1    4   18   25 o   51.047   1.6316  1156.99   73.780  1066.88  100.590  1261.90  108.543   48.904   2.3165   53.189   2.2982 -4.284180 3.263110 
1 1 1    4   18   26 o   26.405   1.8678  311.463   43.633  276.941   60.732  348.294   62.731   24.886   2.7483   27.924   2.5300 -3.037617 3.735531 
1 1 1    4   18   27 o   59.691   2.1414  1559.29  108.754  1470.87  134.016  1729.82  186.113   57.344   2.6320   62.037   3.3786 -4.693645 4.282794 
1 1 1    4   18   28 o   35.204   1.4638  551.269   45.240  542.030   59.439  563.992   69.750   34.867   1.9199   35.542   2.2101 -0.6748505 2.927567 
1 1 1    4   18   29 o   64.351   2.1744  1787.17  108.413  1715.92  124.594  2009.26  219.983   61.979   2.2640   66.724   3.7130 -4.745579 4.348745 
1 1 1    4   18   30 o   46.677   1.5162  973.047   61.735  969.591   80.089  978.107   96.908   46.604   1.9354   46.749   2.3345 -0.1457939 3.032449 
1 1 1    4   18   31 o   41.839   1.5502  780.058   57.298  755.884   76.743  810.507   86.131   41.122   2.1017   42.556   2.2793 -1.434502 3.100431 
1 1 1    4   18   32 o   77.252   2.3062  2610.92  144.263  2493.85  170.197  2909.68  271.890   74.532   2.5717   79.971   3.8289 -5.438606 4.612401 
1 1 1    4   18   33 o   70.907   2.1924  2201.75  125.756  2104.61  148.283  2450.59  237.330   68.457   2.4394   73.357   3.6435 -4.900131 4.384767 
1 1 1    4   18   34 o   44.685   1.7990  895.617   71.194  978.623  105.118  825.273   96.768   46.588   2.5411   42.781   2.5474 3.807270 3.598081 
1 1 1    4   18   35 o   27.631   2.3307  317.747   50.755  420.628  103.358  285.056   58.263   30.161   3.8594   25.101   2.6141 5.059637 4.661355 
1 1 1    4   18   36 o   37.799   2.3287  696.361   70.414  550.807  122.736  767.771   85.968   34.366   4.0221   41.232   2.3481 -6.865719 4.657329 
1 1 1    4   18   37 o   10.051   2.5397   39.132   27.978   51.170   45.798   31.965   35.338   10.964   3.8260   9.1385   3.3409 1.825070 5.079393 
1 1 1    4   19    0 o   8.5719   4.6284   46.242   49.061   0.0000   0.0000   46.242   49.061   8.5719   4.6284   8.5719   4.6284 -0.000000 0.000000 
1 1 1    4   19    1 o  186.221   8.2491 15586.30  1364.03 15586.30  1364.03   0.0000   0.0000  186.221   8.2491  ?   ?       ?      ? 
1 1 1    4   19    2 o  181.585   5.7117 14818.50  920.498 15330.23  1301.07 14305.65  1302.49  184.763   7.9305  178.406   8.2220 6.356873 11.42343 
1 1 1    4   19    3 o  144.436   6.6167  9336.92  848.606  9336.92  848.606   0.0000   0.0000  144.436   6.6167  ?   ?       ?      ? 
1 1 1    4   19    4 o   98.845   4.9945  4357.93  438.362  4357.93  438.362   0.0000   0.0000   98.845   4.9945  ?   ?       ?      ? 
1 1 1    4   19    5 o   59.076   2.7983  1570.16  144.208  1917.74  204.787  1228.26  203.104   65.647   3.5132   52.505   4.3565 13.14265 5.596547 
1 1 1    4   19    6 o   12.220   3.0562   56.106   41.184   69.574   62.922   46.012   54.473   13.091   4.4894   11.350   4.1482 1.741242 6.112428 
1 1 1    4   19    7 o  144.215   6.6169  9312.02  847.327  9312.02  847.327   0.0000   0.0000  144.215   6.6169  ?   ?       ?      ? 
1 1 1    4   19    8 o   99.622   5.0013  4428.88  442.406  4428.88  442.406   0.0000   0.0000   99.622   5.0013  ?   ?       ?      ? 
1 1 1    4   19   10 o   94.999   2.7348  3810.57  219.531  3391.43  266.165  4702.42  388.253   87.287   3.4341  102.711   4.2571 -15.42396 5.469550 
1 1 1    4   19   11 o   81.644   3.0789  2965.80  223.206  2965.80  223.206   0.0000   0.0000   81.644   3.0789  ?   ?       ?      ? 
1 1 1    4   19   12 o   89.621   3.2961  3582.98  262.222  3465.49  368.060  3704.08  373.679   88.125   4.7036   91.117   4.6187 -2.991455 6.592134 
1 1 1    4   19   13 o   80.610   2.7143  2908.43  181.189  2934.36  220.197  2854.05  318.848   81.216   3.0534   80.004   4.4884 1.212494 5.428514 
1 1 1    4   19   14 o  110.367   3.5166  5677.71  315.463  6100.85  384.945  4812.41  550.472  117.042   3.7040  103.691   5.9787 13.35016 7.033109 
1 1 1    4   19   15 o  131.142   4.2720  7671.50  497.456  7671.50  497.456   0.0000   0.0000  131.142   4.2720  ?   ?       ?      ? 
1 1 1    4   19   16 o   84.744   2.8726  3280.37  199.952  3418.22  243.559  2995.40  350.186   87.621   3.1305   81.866   4.8174 5.755600 5.745173 
1 1 1    4   19   17 o  154.556   4.1698 10930.52  488.084 11130.69  562.583 10321.31  981.461  157.930   4.0118  151.181   7.3112 6.748917 8.339557 
1 1 1    4   19   18 o  119.444   3.4305  6320.23  342.560  6187.96  417.065  6594.50  600.547  117.711   3.9903  121.177   5.5814 -3.465652 6.861048 
1 1 1    4   19   19 o   84.338   2.6268  3207.93  168.105  3236.86  193.391  3118.50  340.037   85.261   2.5545   83.416   4.5909 1.844917 5.253696 
1 1 1    4   19   20 o   51.146   3.2063  1167.66  145.613  1167.66  145.613   0.0000   0.0000   51.146   3.2063  ?   ?       ?      ? 
1 1 1    4   19   21 o  114.396   3.3004  5907.83  319.174  5972.54  396.370  5788.50  538.284  115.507   3.8646  113.286   5.3512 2.220451 6.600800 
1 1 1    4   19   22 o  127.660   3.5644  7277.69  385.821  7084.32  476.498  7645.83  657.453  125.534   4.2748  129.787   5.7049 -4.252876 7.128806 
1 1 1    4   19   23 o   21.387   1.3766  201.884   25.531  195.677   32.529  211.841   41.199   20.969   1.7471   21.805   2.1279 -0.8361397 2.753250 
1 1 1    4   19   24 o   79.619   2.8771  3047.50  183.598  2368.03  318.482  3385.70  224.691   72.240   4.9650   86.998   2.9087 -14.75786 5.754278 
1 1 1    4   19   25 o   37.642   1.9516  653.976   62.070  560.139  100.696  711.479   78.826   35.347   3.2083   39.938   2.2228 -4.590996 3.903119 
1 1 1    4   19   26 o  108.804   3.2775  5357.14  299.335  5313.48  367.312  5443.46  516.489  108.548   3.8109  109.061   5.3334 -0.5127716 6.555048 
1 1 1    4   19   27 o   72.659   2.3764  2396.70  146.596  2454.60  183.641  2294.99  243.398   74.024   2.7939   71.294   3.8448 2.729881 4.752740 
1 1 1    4   19   28 o   39.022   1.4489  676.836   48.923  668.112   62.342  690.821   78.931   38.717   1.8134   39.327   2.2603 -0.6101685 2.897835 
1 1 1    4   19   29 o   69.404   1.7192  2200.86   99.844  2297.77  123.774  2020.33  168.938   71.743   1.9430   67.065   2.8369 4.678543 3.438491 
1 1 1    4   19   30 o   37.870   1.5125  641.532   50.418  643.818   67.104  638.569   76.401   37.966   1.9906   37.775   2.2778 0.1903152 3.024976 
1 1 1    4   19   31 o   22.646   1.7845  223.023   34.888  201.943   43.668  260.220   58.009   21.232   2.3163   24.061   2.7152 -2.829403 3.568938 
1 1 1    4   19   32 o   51.561   1.5904  1186.93   71.582  1166.46   92.715  1217.13  112.629   51.056   2.0451   52.067   2.4362 -1.011379 3.180792 
1 1 1    4   19   33 o   7.2025   1.8138   18.267   16.069   32.433   20.332  -5.3030   26.226   8.4368   2.5205   5.9683   2.6089 2.468522 3.627638 
1 1 1    4   19   34 o   4.9973   2.2370  -8.7732   20.428   0.0000   0.0000  -8.7732   20.428  ?   ?    4.9973   2.2370      ?      ? 
1 1 1    4   19   35 o   15.543   2.8328  106.726   36.264  143.772   69.126   92.658   42.596   17.159   4.4863   13.927   3.4600 3.232508 5.665520 
1 1 1    4   19   36 o   40.360   1.5704  738.182   55.964  694.735   82.044  775.990   76.533   39.204   2.3568   41.516   2.0761 -2.312172 3.140856 
1 1 1    4   20    1 o  172.833   5.4808 13430.29  840.204 14134.79  1187.69 12724.52  1188.76  177.428   7.5387  168.237   7.9577 9.191345 10.96161 
1 1 1    4   20    2 o   16.821   2.9309  130.635   43.609  114.253   60.536  148.307   62.875   15.749   4.2364   17.894   4.0514 -2.145170 5.861853 
1 1 1    4   20    3 o  121.159   4.1021  6572.50  440.346  7062.32  622.268  6081.17  623.221  125.720   5.5743  116.599   6.0196 9.121216 8.204120 
1 1 1    4   20    4 o  177.743   7.9367 14213.52  1252.62 14213.52  1252.62   0.0000   0.0000  177.743   7.9367  ?   ?       ?      ? 
1 1 1    4   20    5 o   31.410   3.7515  439.352  104.629  439.352  104.629   0.0000   0.0000   31.410   3.7515  ?   ?       ?      ? 
1 1 1    4   20    6 o   36.523   3.6716  593.972  119.072  593.972  119.072   0.0000   0.0000   36.523   3.6716  ?   ?       ?      ? 
1 1 1    4   20    8 o   66.401   2.8340  1964.43  167.085  1943.86  234.799  1985.52  237.816   66.049   4.0035   66.752   4.0123 -0.7033463 5.668026 
1 1 1    4   20    9 o  166.045   5.2957 12404.75  780.367 12860.43  1103.06 11948.18  1104.15  169.140   7.3446  162.950   7.6311 6.189438 10.59137 
1 1 1    4   20   10 o  147.367   4.2688  9931.34  518.826 10325.54  633.856  9131.07  903.130  152.130   4.6924  142.604   7.1324 9.526016 8.537519 
1 1 1    4   20   11 o  236.886   10.373 25492.53  2181.81   0.0000   0.0000 25492.53  2181.81  ?   ?   236.886   10.373      ?      ? 
1 1 1    4   20   12 o  139.258   6.4558  8693.13  798.277   0.0000   0.0000  8693.13  798.277  ?   ?   139.258   6.4558      ?      ? 
1 1 1    4   20   13 o  200.551   6.8089 18693.17  1170.10 24109.62  1651.25 13230.33  1658.31  231.107   8.0467  169.995   10.986 61.11208 13.61778 
1 1 1    4   20   14 o  128.967   6.0855  7462.40  696.887   0.0000   0.0000  7462.40  696.887  ?   ?   128.967   6.0855      ?      ? 
1 1 1    4   20   15 o   90.242   2.7941  3695.97  189.998  3754.30  218.256  3513.47  386.081   91.855   2.6759   88.629   4.9059 3.226662 5.588245 
1 1 1    4   20   16 o   99.471   3.1076  4468.90  255.019  4550.44  309.742  4297.32  449.318  101.025   3.4529   97.918   5.1678 3.106720 6.215225 
1 1 1    4   20   17 f   56.640   2.2978  1415.47  108.335  1388.58  131.380  1472.61  191.495   55.847   2.6494   57.432   3.7551 -1.584572 4.595617 
1 1 1    4   20   18 o   61.914   2.4612  1791.25  124.337  1938.76  152.551  1499.32  214.601   65.969   2.6043   57.858   4.1772 8.111061 4.922486 
1 1 1    4   20   19 o   97.552   3.4705  4252.04  300.618  4252.04  300.618   0.0000   0.0000   97.552   3.4705  ?   ?       ?      ? 
1 1 1    4   20   20 o   94.347   4.7568  4004.39  398.502  4004.39  398.502   0.0000   0.0000   94.347   4.7568  ?   ?       ?      ? 
1 1 1    4   20   21 o  110.838   3.7671  5510.56  370.750  5510.56  370.750   0.0000   0.0000  110.838   3.7671  ?   ?       ?      ? 
1 1 1    4   20   22 o   40.883   1.4964  731.651   53.781  654.213   70.262  841.211   83.574   38.320   2.0649   43.445   2.1664 -5.125313 2.992874 
1 1 1    4   20   23 o   36.486   1.4197  579.798   45.150  528.001   57.614  662.237   72.685   34.430   1.8845   38.543   2.1238 -4.112347 2.839373 
1 1 1    4   20   24 o   70.873   1.7705  2212.27  109.704  2076.66  141.429  2417.12  173.824   68.213   2.3350   73.534   2.6622 -5.321770 3.541095 
1 1 1    4   20   25 o   16.175   2.5811  133.040   20.959  136.029   21.781   95.649   77.031   17.485   1.4029   14.864   4.9680 2.621145 5.162224 
1 1 1    4   20   26 o   56.808   1.6036  1433.13   79.206  1402.23  101.635  1480.92  126.400   56.064   2.0416   57.551   2.4735 -1.487007 3.207225 
1 1 1    4   20   27 o   43.964   1.8772  886.443   67.353  922.186   81.606  810.070  119.288   45.465   2.0214   42.463   3.1637 3.001976 3.754377 
1 1 1    4   20   28 o   42.083   1.7041  788.977   63.517  861.211   93.653  727.448   86.435   43.858   2.4048   40.307   2.4150 3.551105 3.408153 
1 1 1    4   20   29 f   28.716   1.7838  402.758   38.075  437.058   44.406  307.545   73.985   31.315   1.5970   26.117   3.1903 5.197445 3.567700 
1 1 1    4   20   30 o   7.2340   1.7728   17.516   11.505   14.591   12.775   30.076   26.469   5.9489   2.0230   8.5191   2.9118 -2.570248 3.545571 
1 1 1    4   20   31 o   33.916   1.2694  504.237   37.610  464.414   48.290  565.636   59.961   32.257   1.6860   35.574   1.8982 -3.317089 2.538848 
1 1 1    4   20   32 o   58.848   2.4320  1662.16  116.141  1343.63  199.302  1825.94  142.914   54.006   4.1561   63.689   2.5271 -9.683041 4.864062 
1 1 1    4   20   33 o   25.316   2.2997  322.232   45.412  214.484   73.050  390.099   57.976   21.191   4.0294   29.440   2.2178 -8.248152 4.599483 
1 1 1    4   20   34 o   9.5203   2.4476   35.460   26.033   26.180   45.552   39.962   31.724   9.4699   3.7148   9.5707   3.1879 -0.1007776 4.895161 
1 1 1    4   20   35 o   23.601   1.9312  253.591   39.806  250.526   61.909  255.751   51.973   23.428   2.9760   23.774   2.4621 -0.3457985 3.862458 
1 1 1    4   21    0 o   24.918   4.0735  297.275   82.896   0.0000   0.0000  297.275   82.896   24.918   4.0735   24.918   4.0735 -0.000000 0.000000 
1 1 1    4   21    1 o   80.349   3.1174  2879.93  222.229  2738.53  313.564  3022.63  314.999   78.359   4.5066   82.340   4.3084 -3.980469 6.234730 
1 1 1    4   21    2 o   97.936   4.9575  4282.02  431.111  4282.02  431.111   0.0000   0.0000   97.936   4.9575  ?   ?       ?      ? 
1 1 1    4   21    3 o   82.694   4.5139  3050.21  331.447  3050.21  331.447   0.0000   0.0000   82.694   4.5139  ?   ?       ?      ? 
1 1 1    4   21    4 o  119.622   5.7365  6401.52  609.315  6401.52  609.315   0.0000   0.0000  119.622   5.7365  ?   ?       ?      ? 
1 1 1    4   21    5 o  207.082   9.1407 19407.56  1680.76 19407.56  1680.76   0.0000   0.0000  207.082   9.1407  ?   ?       ?      ? 
1 1 1    4   21    6 o  204.882   6.5951 19193.28  1180.64 23041.64  1669.19 15340.41  1670.16  226.049   8.3160  183.715   10.238 42.33458 13.19016 
1 1 1    4   21    7 o  122.158   5.8210  6674.15  631.403  6674.15  631.403   0.0000   0.0000  122.158   5.8210  ?   ?       ?      ? 
1 1 1    4   21    8 o   93.202   3.4177  3880.65  282.436  4099.04  398.115  3659.35  400.749   95.860   4.6772   90.544   4.9846 5.315964 6.835354 
1 1 1    4   21    9 o   49.501   2.1805  1083.32   87.259  1073.65  103.576  1106.97  161.967   49.145   2.3735   49.857   3.6586 -0.7127228 4.361080 
1 1 1    4   21   10 o  123.726   3.5025  6735.78  363.775  6534.40  443.780  7148.26  635.122  121.063   4.1283  126.389   5.6593 -5.325806 7.005042 
1 1 1    4   21   11 o   35.801   2.2460  573.716   67.746  580.702   83.800  560.538  115.099   36.133   2.6119   35.468   3.6546 0.6641159 4.492054 
1 1 1    4   21   12 o   98.684   3.0210  4325.74  249.096  4285.69  303.889  4407.74  434.870   98.077   3.4895   99.290   4.9325 -1.212723 6.042043 
1 1 1    4   21   13 o   54.793   2.2178  1308.01   99.518  1264.30  118.617  1411.91  182.886   53.311   2.5058   56.275   3.6600 -2.963711 4.435586 
1 1 1    4   21   14 o  130.211   4.4455  7686.94  508.901  8861.35  716.873  6493.84  722.550  140.456   5.7480  119.966   6.7831 20.49077 8.890959 
1 1 1    4   21   16 o   99.076   3.5989  4422.54  315.593  4815.48  445.616  4027.12  447.019  103.558   4.8461   94.593   5.3221 8.965256 7.197851 
1 1 1    4   21   17 o   52.809   2.3290  1241.68  109.210  1241.68  109.210   0.0000   0.0000   52.809   2.3290  ?   ?       ?      ? 
1 1 1    4   21   18 o   53.113   3.5307  1261.09  166.514  1261.09  166.514   0.0000   0.0000   53.113   3.5307  ?   ?       ?      ? 
1 1 1    4   21   19 o  100.227   3.5869  4539.51  318.933  4658.88  445.757  4414.31  456.515  101.621   4.9400   98.832   5.2020 2.788704 7.173889 
1 1 1    4   21   20 o   64.091   2.1898  1732.54  107.110  1640.80  121.823  2044.97  224.828   60.674   2.2612   67.507   3.7507 -6.832691 4.379616 
1 1 1    4   21   21 o   67.880   2.8069  2071.02  168.912  1913.30  234.968  2239.70  242.989   65.188   4.0594   70.572   3.8776 -5.384537 5.613771 
1 1 1    4   21   22 o   76.606   2.5580  2556.65  164.789  2399.88  200.186  2886.18  290.231   73.201   3.0799   80.011   4.0852 -6.810143 5.116075 
1 1 1    4   21   23 o   80.515   1.9551  2856.35  138.444  2599.37  181.145  3217.26  214.676   76.246   2.6756   84.785   2.8515 -8.538811 3.910276 
1 1 1    4   21   24 o   35.077   1.2710  544.560   39.138  525.367   51.215  571.501   60.679   34.347   1.6793   35.807   1.9085 -1.460350 2.542099 
1 1 1    4   21   25 o   47.899   1.5245  1053.55   60.593  1114.24   74.808  937.779  103.321   50.014   1.6845   45.785   2.5414 4.228153 3.048991 
1 1 1    4   21   26 o   39.664   1.5110  736.633   49.233  807.503   61.004  604.243   83.379   42.581   1.6135   36.747   2.5553 5.833729 3.022094 
1 1 1    4   21   27 o   83.129   1.9088  3115.50  132.626  3145.30  162.676  3056.44  229.034   83.876   2.1842   82.381   3.1310 1.494904 3.817624 
1 1 1    4   21   28 o   51.624   2.0838  1193.15   93.827  1168.89  121.239  1229.39  148.154   51.032   2.6756   52.216   3.1954 -1.183640 4.167662 
1 1 1    4   21   29 o   20.786   1.5568  203.322   26.458  223.100   32.681  165.693   45.076   22.366   1.6456   19.206   2.6431 3.159653 3.113518 
1 1 1    4   21   30 o   8.8065   1.6778   36.404   13.727   45.388   18.611   25.686   20.328   9.8774   2.1803   7.7356   2.5507 2.141820 3.355574 
1 1 1    4   21   31 o   41.608   1.6415  776.179   60.440  691.609   83.722  868.225   87.344   39.228   2.4036   43.988   2.2362 -4.760307 3.282973 
1 1 1    4   21   32 o   34.561   1.5316  532.570   46.691  499.224   61.882  576.645   71.143   33.331   2.0909   35.791   2.2386 -2.460007 3.063197 
1 1 1    4   21   33 o   24.350   1.5609  265.120   33.285  256.408   43.307  277.693   52.028   23.889   2.0416   24.811   2.3617 -0.9219360 3.121812 
1 1 1    4   21   34 o   71.314   2.1176  2323.05  133.922  2281.75  193.212  2361.25  185.795   70.647   3.0800   71.981   2.9069 -1.333893 4.235182 
1 1 1    4   22    1 o  160.645   7.2683 11588.35  1036.77 11588.35  1036.77   0.0000   0.0000  160.645   7.2683  ?   ?       ?      ? 
1 1 1    4   22    2 o  129.384   6.0952  7492.13  700.256  7492.13  700.256   0.0000   0.0000  129.384   6.0952  ?   ?       ?      ? 
1 1 1    4   22    3 o  147.387   4.8645  9797.26  631.255 11245.69  892.743  8348.92  892.715  158.454   6.3451  136.320   7.3751 22.13440 9.728935 
1 1 1    4   22    4 o  147.984   5.0159  9981.98  643.556 12429.82  910.051  7533.33  910.202  166.616   6.1513  129.352   7.9247 37.26399 10.03187 
1 1 1    4   22    5 o  168.231   7.5842 12734.15  1132.92 12734.15  1132.92   0.0000   0.0000  168.231   7.5842  ?   ?       ?      ? 
1 1 1    4   22    6 o  185.939   8.2920 15607.68  1369.04 15607.68  1369.04   0.0000   0.0000  185.939   8.2920  ?   ?       ?      ? 
1 1 1    4   22    7 o   49.722   2.4610  1093.20  107.811  1041.90  142.485  1161.91  164.894   48.374   3.3172   51.070   3.6363 -2.695534 4.921997 
1 1 1    4   22    8 o   48.002   2.5840  1026.94  110.083  1032.31  153.506  1021.24  157.950   48.135   3.5916   47.870   3.7160 0.2646446 5.167934 
1 1 1    4   22    9 o   74.840   2.6294  2517.56  162.370  2554.53  197.014  2439.26  286.689   75.760   2.9287   73.919   4.3679 1.840889 5.258835 
1 1 1    4   22   10 o  116.468   3.6022  6233.17  344.398  6529.34  420.080  5626.01  601.471  120.989   3.9102  111.947   6.0509 9.042473 7.204357 
1 1 1    4   22   11 o  182.739   5.8084 15167.04  941.855 14523.41  1330.67 15813.20  1333.30  178.769   8.3829  186.710   8.0422 -7.940674 11.61680 
1 1 1    4   22   12 f   99.990   3.0895  4470.30  257.211  4471.03  313.495  4468.79  449.904  100.124   3.5262   99.856   5.0741 0.2678528 6.179070 
1 1 1    4   22   13 o  127.881   4.3173  7386.23  488.643  8025.04  688.900  6739.39  693.211  133.548   5.8094  122.214   6.3879 11.33401 8.634549 
1 1 1    4   22   14 o   53.478   2.3263  1285.72  102.478  1301.81  124.108  1251.26  181.671   54.061   2.5854   52.895   3.8680 1.166401 4.652501 
1 1 1    4   22   15 o  135.391   6.3382  8309.65  761.980  8309.65  761.980   0.0000   0.0000  135.391   6.3382  ?   ?       ?      ? 
1 1 1    4   22   16 f   21.383   3.2514  204.159   61.733  204.159   61.733   0.0000   0.0000   21.383   3.2514  ?   ?       ?      ? 
1 1 1    4   22   17 o   17.565   4.3901  144.011   68.283   0.0000   0.0000  144.011   68.283  ?   ?    17.565   4.3901      ?      ? 
1 1 1    4   22   18 o   39.101   2.5518  685.400   88.581  700.562  125.288  670.245  125.258   39.538   3.5687   38.665   3.6484 0.8730888 5.103584 
1 1 1    4   22   19 o   52.820   2.5954  1255.79  119.969  1274.46  157.587  1230.04  185.020   53.339   3.3273   52.301   3.9841 1.038635 5.190711 
1 1 1    4   22   20 o   21.016   3.5121  210.557   65.688  146.960   93.984  271.296   91.848   17.889   5.4361   24.143   4.4483 -6.253483 7.024122 
1 1 1    4   22   21 o   19.468   2.9431  195.858   42.906  215.472   48.917  130.442   89.335   21.965   2.5081   16.971   5.3252 4.993832 5.886256 
1 1 1    4   22   22 o   12.337   2.9307   63.782   33.373   66.253   37.410   54.151   73.855   11.983   3.3732   12.691   4.7935 -0.7089052 5.861357 
1 1 1    4   22   23 o   24.209   1.7875  257.902   38.122  301.015   58.326  225.749   50.370   25.948   2.5315   22.471   2.5244 3.476490 3.575060 
1 1 1    4   22   24 o   36.979   1.8392  636.800   55.702  683.820   68.369  543.974   96.064   39.155   1.9665   34.803   3.1085 4.352287 3.678308 
1 1 1    4   22   25 o   52.360   1.4849  1223.77   63.968  1223.51   77.137  1224.35  114.464   52.405   1.6577   52.314   2.4642 0.9120560E-01 2.969851 
1 1 1    4   22   26 o   68.503   2.2958  2252.65  111.701  2357.34  126.624  1885.35  237.167   72.660   1.9626   64.346   4.1509 8.313286 4.591534 
1 1 1    4   22   27 o   42.068   1.8734  866.082   55.410  921.085   62.912  675.848  117.000   45.463   1.5584   38.672   3.4073 6.791420 3.746756 
1 1 1    4   22   28 o   34.810   1.7852  568.378   48.148  597.748   56.655  492.009   91.359   36.599   1.7433   33.021   3.1158 3.578327 3.570384 
1 1 1    4   22   29 o   43.373   1.6556  839.548   63.371  717.604   86.621  979.982   92.956   39.982   2.4399   46.764   2.2386 -6.781712 3.311285 
1 1 1    4   22   30 o   20.580   1.9382  210.087   30.769  150.492   52.246  241.732   38.072   17.911   3.4097   23.249   1.8442 -5.338572 3.876465 
1 1 1    4   22   31 o   7.2096   1.9568   14.884   17.883   6.1883   24.873   24.188   25.729   6.4892   2.6735   7.9300   2.8580 -1.440730 3.913572 
1 1 1    4   22   32 o   51.065   2.2312  1136.31   95.276  1038.54  114.649  1354.54  171.286   47.869   2.6973   54.262   3.5550 -6.392857 4.462480 
1 1 1    4   22   33 o   44.161   1.9330  867.098   74.952  756.712   97.614  1025.67  116.994   40.825   2.6928   47.498   2.7740 -6.672447 3.866019 
1 1 1    4   22   34 o   67.570   3.2669  2189.62  194.104  1910.91  279.341  2449.83  269.911   62.997   4.9938   72.144   4.2134 -9.146965 6.533849 
1 1 1    4   23    1 o  120.043   5.7705  6456.77  615.082   0.0000   0.0000  6456.77  615.082  ?   ?   120.043   5.7705      ?      ? 
1 1 1    4   23    2 o  130.647   6.1580  7658.20  714.369   0.0000   0.0000  7658.20  714.369  ?   ?   130.647   6.1580      ?      ? 
1 1 1    4   23    3 o  154.931   5.2081 10965.94  701.255 13515.20  991.857  8418.04  991.593  173.456   6.4398  136.405   8.1869 37.05095 10.41615 
1 1 1    4   23    4 o  128.231   4.3382  7401.16  491.753  8193.22  695.187  6607.93  695.701  135.193   5.7911  121.269   6.4608 13.92390 8.676337 
1 1 1    4   23    5 o  102.466   3.7456  4739.19  336.341  5614.97  475.896  3865.16  475.419  112.082   4.7818   92.850   5.7664 19.23123 7.491164 
1 1 1    4   23    6 o   47.429   3.8124  1003.16  160.554  1003.16  160.554   0.0000   0.0000   47.429   3.8124  ?   ?       ?      ? 
1 1 1    4   23    7 o   62.072   2.8520  1723.22  156.525  1916.30  222.330  1533.48  220.403   65.544   3.8202   58.601   4.2357 6.942680 5.703928 
1 1 1    4   23    8 f   27.223   2.1849  309.117   50.080  269.233   60.358  397.242   89.720   24.593   2.7640   29.853   3.3847 -5.259995 4.369875 
1 1 1    4   23    9 o  101.963   3.0889  4604.65  263.047  4521.84  320.150  4776.70  461.479  100.683   3.5811  103.244   5.0339 -2.561256 6.177702 
1 1 1    4   23   10 o   89.547   3.3450  3591.00  265.912  3493.50  374.456  3690.17  377.678   88.313   4.7752   90.780   4.6854 -2.466759 6.689945 
1 1 1    4   23   11 f   35.776   2.0585  560.684   56.847  550.974   65.508  590.299  114.400   35.193   2.0963   36.360   3.5434 -1.166992 4.117052 
1 1 1    4   23   12 f   56.845   2.5908  1452.61  130.002  1340.85  189.472  1552.03  178.702   54.742   3.8980   58.949   3.4141 -4.206413 5.181694 
1 1 1    4   23   13 o   63.305   3.9068  1793.57  219.607  1793.57  219.607   0.0000   0.0000   63.305   3.9068  ?   ?       ?      ? 
1 1 1    4   23   14 o   69.195   4.0755  2145.12  250.404  2145.12  250.404   0.0000   0.0000   69.195   4.0755  ?   ?       ?      ? 
1 1 1    4   23   15 o   90.855   2.9649  3739.89  223.189  3805.54  272.116  3604.95  390.136   92.267   3.3214   89.442   4.9124 2.825409 5.929847 
1 1 1    4   23   16 o  102.486   3.2633  4821.11  276.020  4981.20  336.959  4494.60  481.221  105.426   3.5995   99.546   5.4442 5.879700 6.526548 
1 1 1    4   23   17 o   36.707   2.8133  608.975   91.177  665.849  126.965  548.412  131.018   38.516   3.7124   34.899   4.2280 3.617420 5.626599 
1 1 1    4   23   18 o   41.279   2.0283  631.697   66.340  492.998   75.720  1089.75  137.605   33.227   2.5665   49.330   3.1415 -16.10313 4.056553 
1 1 1    4   23   19 o   67.020   2.3892  1963.44  136.190  1844.59  167.639  2194.16  233.564   64.199   2.9408   69.840   3.7663 -5.640877 4.778395 
1 1 1    4   23   20 o   42.916   2.8213  836.567  105.983  1004.69  150.809  672.514  148.973   47.271   3.5929   38.562   4.3507 8.708847 5.642529 
1 1 1    4   23   21 o   36.674   2.8214  607.925   91.505  679.095  130.818  539.744  128.042   38.806   3.7965   34.541   4.1748 4.265774 5.642886 
1 1 1    4   23   22 o  101.272   5.2534  4696.21  472.406   0.0000   0.0000  4696.21  472.406  ?   ?   101.272   5.2534      ?      ? 
1 1 1    4   23   23 o   80.385   3.2604  2940.98  232.148  3213.34  331.844  2679.93  324.880   84.100   4.4438   76.670   4.7722 7.430542 6.520785 
1 1 1    4   23   24 o   83.732   2.2393  3152.91  166.411  3223.39  239.896  3087.54  231.034   84.624   3.1926   82.840   3.1409 1.784332 4.478598 
1 1 1    4   23   25 o   13.884   1.9349   88.065   22.294   87.727   27.532   88.708   37.995   14.005   2.2139   13.762   3.1740 0.2427263 3.869801 
1 1 1    4   23   26 o   25.950   1.5871  304.555   36.112  328.120   48.654  275.651   53.886   27.099   2.0220   24.801   2.4469 2.297644 3.174253 
1 1 1    4   23   27 o   18.333   1.4717  153.690   23.410  123.468   34.412  179.723   31.938   16.600   2.3346   20.065   1.7926 -3.465387 2.943454 
1 1 1    4   23   28 f   38.431   2.1069  650.958   58.659  639.627   65.819  694.703  129.325   37.819   1.9600   39.044   3.7303 -1.225208 4.213890 
1 1 1    4   23   29 o   9.2234   2.3610   39.681   19.418   39.681   19.418   0.0000   0.0000   9.2234   2.3610  ?   ?       ?      ? 
1 1 1    4   23   30 o   9.8030   1.9213   46.263   17.221   52.586   21.358   34.515   29.113   10.602   2.3322   9.0041   3.0539 1.597668 3.842567 
1 1 1    4   23   31 o   6.9778   2.2630  -3.1634   17.984  -1.1668   18.740 -26.4301   63.972   5.2214   2.2440   8.7342   3.9305 -3.512812 4.525938 
1 1 1    4   23   32 o   27.964   2.3835  335.104   55.573  293.583   66.358  432.612  101.691   25.374   2.9452   30.553   3.7484 -5.179092 4.767041 
1 1 1    4   23   33 o   26.736   4.9285  351.740  112.693  351.740  112.693   0.0000   0.0000   26.736   4.9285  ?   ?       ?      ? 
1 1 1    4   24    0 o  118.682   5.7886  6334.54  606.713   0.0000   0.0000  6334.54  606.713  118.682   5.7886  118.682   5.7886 -0.000000 0.000000 
1 1 1    4   24    1 o   29.113   2.9428  375.815   73.049  489.105  111.469  290.538   96.711   33.107   3.7918   25.119   4.5014 7.988657 5.885597 
1 1 1    4   24    2 o  117.944   4.3377  6374.60  445.651  7227.23  604.329  5358.22  659.810  126.935   5.3617  108.954   6.8201 17.98154 8.675388 
1 1 1    4   24    3 o   57.691   3.8822  1485.76  198.873   0.0000   0.0000  1485.76  198.873  ?   ?    57.691   3.8822      ?      ? 
1 1 1    4   24    4 o   42.247   3.6640  796.370  137.449   0.0000   0.0000  796.370  137.449  ?   ?    42.247   3.6640      ?      ? 
1 1 1    4   24    5 o   77.842   4.4101  2710.14  304.823   0.0000   0.0000  2710.14  304.823  ?   ?    77.842   4.4101      ?      ? 
1 1 1    4   24    6 o   78.471   3.1572  2762.19  219.152  3039.08  310.034  2485.67  309.823   82.442   4.2352   74.500   4.6835 7.942085 6.314434 
1 1 1    4   24    7 o   50.499   3.8260  1139.50  171.559  1139.50  171.559   0.0000   0.0000   50.499   3.8260  ?   ?       ?      ? 
1 1 1    4   24    8 o  106.914   3.5279  5395.43  304.654  5843.82  371.284  4471.38  532.999  114.355   3.6565   99.473   6.0344 14.88149 7.055795 
1 1 1    4   24    9 o   93.817   4.8881  3956.20  407.201  3956.20  407.201   0.0000   0.0000   93.817   4.8881  ?   ?       ?      ? 
1 1 1    4   24   10 o   46.686   2.5494  972.419  105.582  923.543  145.740  1026.40  153.169   45.453   3.6110   47.919   3.5998 -2.465408 5.098847 
1 1 1    4   24   11 o   70.114   4.1256  2202.68  256.849  2202.68  256.849   0.0000   0.0000   70.114   4.1256  ?   ?       ?      ? 
1 1 1    4   24   12 o   75.656   3.0082  2554.48  202.086  2554.48  202.086   0.0000   0.0000   75.656   3.0082  ?   ?       ?      ? 
1 1 1    4   24   13 f   58.711   2.4295  1568.30  117.249  1613.90  142.413  1472.35  206.568   60.149   2.6664   57.273   4.0619 2.876728 4.858910 
1 1 1    4   24   14 o   66.706   2.4221  1943.75  135.716  1848.17  165.035  2143.40  238.524   64.320   2.8897   69.093   3.8879 -4.773705 4.844137 
1 1 1    4   24   15 o   24.410   2.9523  336.560   43.587  368.575   48.062  188.269  103.439   28.772   1.8812   20.048   5.5969 8.724432 5.904578 
1 1 1    4   24   16 o   42.966   2.4474  808.981   91.013  747.968  114.697  912.718  149.557   40.867   3.1608   45.066   3.7374 -4.199142 4.894788 
1 1 1    4   24   17 o   66.535   2.5932  2009.19  142.043  2043.04  172.216  1937.17  251.211   67.579   2.8700   65.492   4.3198 2.087280 5.186309 
1 1 1    4   24   18 o   46.347   2.4231  985.957   90.627  1018.58  108.703  911.584  164.121   47.747   2.5640   44.947   4.1123 2.800209 4.846105 
1 1 1    4   24   19 o  104.229   3.1257  4769.41  274.842  4453.93  334.848  5420.77  481.147   99.396   3.7940  109.063   4.9684 -9.667686 6.251316 
1 1 1    4   24   20 o  102.037   5.1666  4758.01  468.105  4758.01  468.105   0.0000   0.0000  102.037   5.1666  ?   ?       ?      ? 
1 1 1    4   24   21 o   68.585   2.4661  2037.24  140.811  1897.29  169.137  2353.29  254.179   65.040   2.9287   72.130   3.9686 -7.090492 4.932266 
1 1 1    4   24   22 o   73.340   2.6172  2386.23  160.985  2304.68  196.116  2554.70  281.873   71.636   3.0832   75.044   4.2301 -3.408127 5.234467 
1 1 1    4   24   25 o   46.778   3.1676  987.408  131.571   0.0000   0.0000  987.408  131.571  ?   ?    46.778   3.1676      ?      ? 
1 1 1    4   24   26 o   33.975   2.0819  493.151   47.505  479.577   51.940  562.612  117.493   32.777   1.7846   35.172   3.7620 -2.395824 4.163880 
1 1 1    4   24   27 o   26.292   2.3438  312.879   40.983  312.592   44.992  314.277   99.314   26.440   1.9164   26.144   4.2781 0.2957802 4.687686 
1 1 1    4   24   28 o   11.557   2.7015   50.952   22.065   49.889   23.162   61.385   72.538   10.322   2.5436   12.793   4.7669 -2.470399 5.403089 
1 1 1    4   24   29 o   15.760   2.1087  111.650   29.509  111.650   29.509   0.0000   0.0000   15.760   2.1087  ?   ?       ?      ? 
1 1 1    4   24   30 o   9.0335   2.4762   27.546   18.196   29.564   18.851  -0.0003   69.645   8.0560   2.4316   10.011   4.3144 -1.955088 4.952447 
1 1 1    4   24   31 o   21.538   1.7085  202.337   32.081  162.958   41.289  262.322   50.960   18.981   2.4498   24.094   2.3819 -5.113407 3.416912 
1 1 1    4   25    0 o  152.284   7.0629 10490.28  950.360   0.0000   0.0000 10490.28  950.360  152.284   7.0629  152.284   7.0629 -0.000000 0.000000 
1 1 1    4   25    1 o   54.695   2.7710  1339.33  134.483  1300.68  191.728  1376.77  188.685   53.908   4.0054   55.481   3.8300 -1.573555 5.541899 
1 1 1    4   25    2 o   89.261   3.4383  3576.03  271.833  3937.37  391.473  3239.57  377.753   93.644   4.7080   84.878   5.0122 8.765839 6.876603 
1 1 1    4   25    3 o   69.328   2.9740  2154.28  182.807  2303.44  259.988  2008.42  257.092   71.721   4.0825   66.935   4.3256 4.785454 5.947922 
1 1 1    4   25    4 o   29.304   2.7454  385.471   71.020  371.500  105.163  397.186   96.297   28.800   4.1123   29.807   3.6384 -1.007389 5.490791 
1 1 1    4   25    5 o   49.181   2.7276  1086.77  117.791  1291.95  168.553  890.904  164.680   53.769   3.5304   44.594   4.1589 9.174854 5.455288 
1 1 1    4   25    6 o   83.055   4.5828  3096.66  337.972   0.0000   0.0000  3096.66  337.972  ?   ?    83.055   4.5828      ?      ? 
1 1 1    4   25    7 o   20.728   2.4367  191.374   44.849   0.0000   0.0000  191.374   44.849  ?   ?    20.728   2.4367      ?      ? 
1 1 1    4   25    9 o   58.259   2.5845  1512.94  133.699  1512.94  133.699   0.0000   0.0000   58.259   2.5845  ?   ?       ?      ? 
1 1 1    4   25   10 o   87.184   3.3615  3400.27  260.224  3400.27  260.224   0.0000   0.0000   87.184   3.3615  ?   ?       ?      ? 
1 1 1    4   25   11 o   67.397   2.8911  2041.64  172.978  2045.86  242.179  2037.25  247.154   67.478   4.0420   67.317   4.1348 0.1606979 5.782233 
1 1 1    4   25   12 o   66.060   2.4374  1920.08  135.154  1850.74  164.667  2063.22  236.590   64.357   2.8816   67.763   3.9321 -3.406227 4.874876 
1 1 1    4   25   13 o   74.424   2.6047  2432.18  162.136  2329.63  196.594  2650.27  286.694   72.154   3.0685   76.694   4.2099 -4.540833 5.209497 
1 1 1    4   25   14 o   52.403   2.3249  1194.29  101.217  1131.79  121.691  1334.61  182.323   50.323   2.7234   54.483   3.7688 -4.159428 4.649749 
1 1 1    4   25   15 o   11.864   3.2443   32.647   51.790   76.571   70.473 -18.9311   76.367   13.670   4.7475   10.058   4.4229 3.612046 6.488503 
1 1 1    4   25   16 f   32.735   2.3623  470.223   62.250  456.149   73.348  506.464  117.701   31.950   2.5854   33.521   3.9544 -1.571247 4.724566 
1 1 1    4   25   17 o   73.063   2.7353  2449.07  164.116  2521.94  199.328  2295.72  289.171   75.010   2.9927   71.116   4.5793 3.894272 5.470518 
1 1 1    4   25   18 o  108.152   3.2563  5149.72  300.276  4762.19  369.984  5897.56  513.975  102.648   4.0592  113.656   5.0929 -11.00742 6.512691 
1 1 1    4   25   19 o   29.182   1.6246  362.662   41.091  295.077   51.863  476.640   67.350   25.702   2.2725   32.662   2.3223 -6.959568 3.249161 
1 1 1    4   25   20 o   48.082   2.2318  938.311   89.969  749.138  107.691  1375.47  163.707   40.865   2.9678   55.299   3.3340 -14.43323 4.463587 
1 1 1    4   25   21 o   15.936   3.7523  119.424   52.216  119.424   52.216   0.0000   0.0000   15.936   3.7523  ?   ?       ?      ? 
1 1 1    4   25   23 o   88.255   4.8822  3585.58  382.594   0.0000   0.0000  3585.58  382.594  ?   ?    88.255   4.8822      ?      ? 
1 1 1    4   25   24 o   75.058   2.8157  2631.00  173.896  2751.54  212.704  2388.06  301.979   78.111   3.0668   72.006   4.7231 6.105003 5.631379 
1 1 1    4   25   25 o   17.068   2.2095  148.019   31.066   76.695   47.257  202.300   41.226   12.881   3.8414   21.255   2.1843 -8.373777 4.419034 
1 1 1    4   25   26 o   28.833   1.5671  366.037   39.549  335.718   51.019  411.686   62.602   27.378   2.0987   30.287   2.3278 -2.909283 3.134191 
1 1 1    4   25   27 o   30.024   1.7227  406.277   45.870  381.781   64.632  431.137   65.111   29.100   2.5013   30.948   2.3693 -1.848066 3.445331 
1 1 1    4   25   28 o   9.9990   2.1615   39.183   20.204   26.345   24.330   67.697   36.260   8.0208   2.7893   11.977   3.3027 -3.956266 4.322967 
1 1 1    4   25   29 o   29.144   1.5457  370.115   39.326  312.982   50.386  459.169   62.905   26.366   2.1521   31.922   2.2193 -5.555294 3.091446 
1 1 1    4   25   30 o   26.703   1.7414  299.563   38.455  263.914   45.580  387.607   71.630   24.209   2.1203   29.197   2.7630 -4.987165 3.482792 
1 1 1    4   26    0 f   93.645   4.9722  3953.59  410.777   0.0000   0.0000  3953.59  410.777   93.645   4.9722   93.645   4.9722 -0.000000 0.000000 
1 1 1    4   26    1 o   71.488   3.0315  2294.18  192.216  2428.54  272.711  2161.53  270.967   73.589   4.1736   69.387   4.3980 4.201363 6.063048 
1 1 1    4   26    2 f   31.694   2.6842  446.564   75.271  493.523  112.135  408.053  101.549   33.200   3.8038   30.189   3.7882 3.010344 5.368413 
1 1 1    4   26    3 o   72.830   3.0589  2385.98  197.068  2636.11  279.754  2139.59  277.652   76.666   4.1095   68.995   4.5321 7.671669 6.117828 
1 1 1    4   26    4 o   14.495   2.6398   96.589   32.724   0.0000   0.0000   96.589   32.724  ?   ?    14.495   2.6398      ?      ? 
1 1 1    4   26    5 o   38.585   2.3740  689.343   77.335  756.671   98.448  580.844  124.974   41.184   2.6921   35.987   3.9110 5.196911 4.748006 
1 1 1    4   26    6 o   77.809   3.1408  2725.19  216.999  2722.11  306.794  2728.28  306.972   77.764   4.4431   77.853   4.4406 -0.8872986E-01 6.281668 
1 1 1    4   26    7 o   7.7220   2.2557   27.040   16.435   27.040   16.435   0.0000   0.0000   7.7220   2.2557  ?   ?       ?      ? 
1 1 1    4   26    8 o   22.004   2.0895  215.681   40.826  215.681   40.826   0.0000   0.0000   22.004   2.0895  ?   ?       ?      ? 
1 1 1    4   26    9 o   41.411   2.8566  766.345  105.041  766.345  105.041   0.0000   0.0000   41.411   2.8566  ?   ?       ?      ? 
1 1 1    4   26   10 o   58.362   2.6419  1532.51  135.994  1551.46  182.758  1509.00  203.570   58.809   3.4999   57.915   3.9586 0.8937569 5.283872 
1 1 1    4   26   11 o   60.163   2.7213  1622.67  144.411  1582.20  192.395  1674.89  218.555   59.346   3.6511   60.980   4.0364 -1.634083 5.442647 
1 1 1    4   26   12 o   46.874   2.3442  1012.33   84.790  1042.04   98.914  930.020  164.655   48.328   2.3050   45.420   4.0827 2.908199 4.688399 
1 1 1    4   26   13 o   56.520   2.4633  1448.83  113.906  1472.28  137.373  1397.22  203.771   57.388   2.6958   55.651   4.1236 1.737019 4.926660 
1 1 1    4   26   14 o   16.806   3.5612  130.508   58.248  157.038   79.542   99.830   85.535   18.268   4.8301   15.345   5.2345 2.922843 7.122448 
1 1 1    4   26   15 o   91.845   2.9026  3697.66  224.508  3466.36  273.155  4179.22  394.135   87.777   3.5046   95.913   4.6279 -8.135719 5.805144 
1 1 1    4   26   16 o   56.191   2.1443  1368.16  104.501  1207.85  131.683  1640.85  171.744   51.927   2.8560   60.455   3.1994 -8.527760 4.288662 
1 1 1    4   26   17 f   84.939   2.9066  3272.99  205.003  3284.47  249.641  3249.22  359.245   85.467   3.2895   84.411   4.7930 1.056023 5.813263 
1 1 1    4   26   18 o   55.471   2.2030  1362.03  105.675  1299.14  133.606  1467.10  172.704   53.847   2.7943   57.095   3.4066 -3.248501 4.406039 
1 1 1    4   26   19 o   75.333   3.0880  2551.57  206.558  2551.57  206.558   0.0000   0.0000   75.333   3.0880  ?   ?       ?      ? 
1 1 1    4   26   20 o  110.741   5.6126  5699.76  551.897  5699.76  551.897   0.0000   0.0000  110.741   5.6126  ?   ?       ?      ? 
1 1 1    4   26   21 o   25.529   2.9528  287.711   64.092  228.563   81.512  383.507  103.735   22.023   4.3227   29.034   4.0237 -7.011698 5.905580 
1 1 1    4   26   22 o   46.646   2.3784  967.123   91.978  937.974  110.931  1031.25  164.532   45.685   2.7346   47.608   3.8921 -1.922890 4.756762 
1 1 1    4   26   23 o   57.219   2.5391  1511.51  119.409  1558.22  145.237  1414.06  209.766   58.855   2.7791   55.583   4.2502 3.271992 5.078134 
1 1 1    4   26   24 o   45.908   3.6699  959.826  149.598  959.826  149.598   0.0000   0.0000   45.908   3.6699  ?   ?       ?      ? 
1 1 1    4   26   25 o   35.036   1.6802  556.899   51.697  599.769   69.986  505.416   76.695   36.572   2.1551   33.501   2.5783 3.071297 3.360364 
1 1 1    4   26   26 o   8.6802   2.1918   24.298   20.417   14.110   24.598   46.867   36.610   7.0294   2.7374   10.331   3.4238 -3.301674 4.383610 
1 1 1    4   26   27 o   21.720   1.6808  211.866   31.499  209.079   39.963  216.436   51.183   21.571   2.0865   21.869   2.6358 -0.2983475 3.361633 
1 1 1    4   26   28 o   23.200   1.8297  243.826   37.221  195.820   51.311  297.141   54.074   20.753   2.7845   25.646   2.3745 -4.893730 3.659476 
1 1 1    4   26   29 o   25.504   1.9881  290.689   44.123  270.140   56.236  323.598   71.167   24.401   2.5955   26.608   3.0122 -2.206642 3.976166 
1 1 1    4   27    0 o  209.555   9.5086 20308.64  1761.00   0.0000   0.0000 20308.64  1761.00  209.555   9.5086  209.555   9.5086 -0.000000 0.000000 
1 1 1    4   27    1 o   27.332   2.8015  335.485   67.958  348.154   97.846  323.679   94.458   27.830   3.9595   26.834   3.9644 0.9964523 5.603031 
1 1 1    4   27    2 f   31.588   2.3373  450.701   61.584  458.374   75.528  435.482  106.375   32.041   2.6547   31.135   3.8477 0.9062805 4.674637 
1 1 1    4   27    3 o   87.102   3.4722  3467.93  265.380  3984.99  370.391  2922.50  380.419   93.993   4.4379   80.210   5.3413 13.78209 6.944396 
1 1 1    4   27    4 o  107.160   5.4191  5222.47  515.638  5222.47  515.638   0.0000   0.0000  107.160   5.4191  ?   ?       ?      ? 
1 1 1    4   27    5 o  118.713   3.9971  6342.17  421.335  6342.17  421.335   0.0000   0.0000  118.713   3.9971  ?   ?       ?      ? 
1 1 1    4   27    6 o   52.240   2.6457  1219.05  122.723  1219.05  122.723   0.0000   0.0000   52.240   2.6457  ?   ?       ?      ? 
1 1 1    4   27    7 o   89.715   3.2197  3860.45  231.171  4232.94  281.362  3086.62  405.533   97.180   3.2606   82.249   5.5528 14.93182 6.439353 
1 1 1    4   27    8 o   42.450   2.3989  850.166   82.428  924.227  100.725  700.010  143.421   45.496   2.4933   39.404   4.0991 6.091808 4.797807 
1 1 1    4   27    9 o   52.425   2.6756  1228.41  124.550  1228.41  124.550   0.0000   0.0000   52.425   2.6756  ?   ?       ?      ? 
1 1 1    4   27   10 o   7.6220   2.4205 -21.9282   33.910   5.6307   38.864 -109.8298   69.409   7.9358   3.3118   7.3081   3.5309 0.6276608 4.840994 
1 1 1    4   27   11 o   71.612   2.6073  2290.46  155.016  2258.56  187.857  2358.55  274.428   71.006   2.9795   72.219   4.2795 -1.213158 5.214571 
1 1 1    4   27   12 o   25.123   2.7908  304.542   50.763  318.967   58.653  261.480  101.339   26.716   2.4725   23.530   5.0042 3.185343 5.581654 
1 1 1    4   27   13 o   61.357   2.7637  1687.10  149.925  1572.68  200.949  1830.75  225.162   59.046   3.8327   63.667   3.9828 -4.620689 5.527459 
1 1 1    4   27   14 o   54.265   2.4422  1325.32  117.478  1228.15  164.864  1425.56  167.444   52.222   3.5554   56.308   3.3490 -4.085644 4.884340 
1 1 1    4   27   15 o   12.151   2.8795   47.337   23.972   43.142   25.141   89.325   79.533   9.6997   2.7774   14.602   5.0450 -4.901922 5.759020 
1 1 1    4   27   16 o   17.975   2.6998  110.950   30.662   95.732   32.744  219.360   87.393   14.401   2.6587   21.549   4.6998 -7.148366 5.399662 
1 1 1    4   27   17 o   19.691   3.7025  180.796   62.359  180.796   62.359   0.0000   0.0000   19.691   3.7025  ?   ?       ?      ? 
1 1 1    4   27   18 o   41.748   3.5520  788.342  131.672  788.342  131.672   0.0000   0.0000   41.748   3.5520  ?   ?       ?      ? 
1 1 1    4   27   19 o   39.450   2.7091  705.589   94.270  699.307  126.049  713.563  142.008   39.299   3.6122   39.602   4.0385 -0.3022652 5.418211 
1 1 1    4   27   20 o   35.570   2.2683  540.450   61.255  513.991   69.585  631.548  129.115   33.879   2.3131   37.260   3.9025 -3.381329 4.536537 
1 1 1    4   27   21 o   79.372   2.8283  2870.63  186.167  2867.40  226.261  2877.40  327.564   79.680   3.1980   79.065   4.6658 0.6149597 5.656588 
1 1 1    4   27   22 o   34.489   2.7157  535.289   83.165  535.289   83.165   0.0000   0.0000   34.489   2.7157  ?   ?       ?      ? 
1 1 1    4   27   23 o   11.137   3.0137   25.169   36.167   9.2905   40.922   81.820   77.297   8.2614   3.4188   14.013   4.9641 -5.752003 6.027446 
1 1 1    4   27   24 o   16.175   3.3353  122.145   48.615  116.689   59.163  133.487   85.304   15.610   4.1835   16.740   5.1957 -1.129769 6.670559 
1 1 1    4   27   25 o   51.625   2.6375  1294.93  109.723  1414.02  134.209  1054.89  190.541   55.860   2.7058   47.390   4.5281 8.469799 5.274950 
1 1 1    4   27   26 o   49.877   1.9634  1144.18   85.727  981.731  125.547  1286.09  117.342   46.404   3.0469   53.350   2.4770 -6.945652 3.926777 
1 1 1    4   27   27 o   31.762   2.1125  457.993   59.240  439.685   79.045  481.450   89.476   31.076   2.8646   32.447   3.1056 -1.371748 4.225013 
1 1 1    4   27   28 o   30.827   1.8137  412.638   46.050  384.020   54.797  481.434   84.961   29.192   2.1140   32.461   2.9477 -3.268164 3.627337 
1 1 1    4   28    0 o   84.092   4.7013  3200.90  348.533   0.0000   0.0000  3200.90  348.533   84.092   4.7013   84.092   4.7013 -0.000000 0.000000 
1 1 1    4   28    1 o   19.413   2.5745  138.733   38.826  255.452   82.002  105.007   44.080   23.820   3.8771   15.006   3.3883 8.813392 5.149012 
1 1 1    4   28    2 o   22.308   4.7289  233.751   90.762  233.751   90.762   0.0000   0.0000   22.308   4.7289  ?   ?       ?      ? 
1 1 1    4   28    3 o   63.178   4.1083  1800.35  230.471  1800.35  230.471   0.0000   0.0000   63.178   4.1083  ?   ?       ?      ? 
1 1 1    4   28    4 f   78.056   3.1931  2762.65  220.618  3012.62  312.218  2513.37  311.785   81.656   4.3061   74.455   4.7160 7.201164 6.386189 
1 1 1    4   28    5 o   34.681   2.2715  548.999   65.333  567.935   80.097  511.355  112.933   35.656   2.5299   33.706   3.7733 1.949478 4.542949 
1 1 1    4   28    6 o   79.630   3.2303  2873.35  228.380  2855.90  320.263  2891.40  325.763   79.393   4.5430   79.867   4.5936 -0.4740601 6.460610 
1 1 1    4   28    7 o   31.976   2.5995  515.176   56.655  554.005   63.996  374.464  121.827   35.248   2.0447   28.704   4.7799 6.544783 5.198905 
1 1 1    4   28    8 o   33.289   2.4914  509.645   65.960  524.642   78.288  472.953  122.456   34.254   2.5740   32.323   4.2666 1.930595 4.982853 
1 1 1    4   28    9 f   22.948   2.2335  240.367   42.980  320.571   62.854  169.922   58.905   26.769   2.6443   19.128   3.6003 7.641636 4.467081 
1 1 1    4   28   10 f   70.830   2.9547  2248.70  185.830  2248.70  185.830   0.0000   0.0000   70.830   2.9547  ?   ?       ?      ? 
1 1 1    4   28   11 o   20.639   3.0828  233.420   50.880  280.505   60.024  113.216   95.905   25.031   2.7006   16.248   5.5427 8.783314 6.165616 
1 1 1    4   28   12 o   62.432   2.7983  1758.58  154.308  1722.51  206.946  1803.75  231.573   61.765   3.7734   63.099   4.1331 -1.334332 5.596548 
1 1 1    4   28   13 o   65.999   2.4394  1880.82  133.790  1746.25  160.349  2189.17  242.720   62.408   2.8936   69.589   3.9280 -7.181412 4.878788 
1 1 1    4   28   14 f   49.022   2.2903  1057.69   89.350  1029.20  104.575  1134.74  171.959   47.963   2.4555   50.081   3.8670 -2.117344 4.580681 
1 1 1    4   28   17 o   51.033   2.8589  1186.06  129.441  1230.91  182.083  1140.24  184.046   52.041   3.9404   50.026   4.1433 2.014381 5.717824 
1 1 1    4   28   18 o   33.819   2.4238  499.819   67.569  471.986   80.654  565.332  123.742   32.399   2.8036   35.239   3.9547 -2.839958 4.847637 
1 1 1    4   28   19 o   37.818   2.0343  647.453   67.784  679.599   91.832  608.975  100.471   38.893   2.6591   36.743   3.0795 2.150162 4.068700 
1 1 1    4   28   20 o   30.135   2.5887  411.998   63.713  410.400   76.394  415.649  115.470   30.181   2.8506   30.089   4.3219 0.9167290E-01 5.177362 
1 1 1    4   28   21 o   19.291   2.2391  171.238   36.177  170.227   58.896  171.851   45.845   19.042   3.6155   19.540   2.6423 -0.4975643 4.478117 
1 1 1    4   28   22 o   27.865   2.8490  372.374   61.691  388.231   74.033  336.348  111.590   29.300   2.8456   26.430   4.9365 2.869907 5.697919 
1 1 1    4   28   23 o   9.0667   2.6506   10.605   36.024   37.490   41.424 -72.8060   72.965   9.9017   3.6176   8.2317   3.8751 1.669982 5.301241 
1 1 1    4   28   24 o   26.320   2.5641  299.224   55.605  269.458   65.892  372.863  103.641   24.322   3.0510   28.317   4.1219 -3.994837 5.128186 
1 1 1    4   28   25 o   15.350   4.4827  113.770   64.914  113.770   64.914   0.0000   0.0000   15.350   4.4827  ?   ?       ?      ? 
1 1 1    4   28   26 f   41.463   2.1317  769.115   77.602  676.607  100.994  902.464  121.256   38.506   2.9538   44.421   3.0742 -5.914772 4.263315 
1 1 1    4   29    2 o   65.909   2.9626  1965.83  173.326  2019.80  245.053  1911.80  245.186   66.832   4.1295   64.986   4.2491 1.845993 5.925114 
1 1 1    4   29    3 o   70.587   3.0922  2267.83  192.428  2576.06  272.324  1960.46  271.944   75.497   4.0623   65.677   4.6632 9.819778 6.184443 
1 1 1    4   29    4 f   77.798   3.1157  2742.58  215.059  2592.80  300.442  2899.96  307.976   75.596   4.4759   80.001   4.3355 -4.405487 6.231364 
1 1 1    4   29    5 f   33.433   2.4646  508.855   65.734  516.798   77.875  489.169  122.598   33.993   2.5800   32.873   4.2000 1.119343 4.929190 
1 1 1    4   29    6 o   12.668   3.1772   56.801   40.599   46.398   47.282   86.001   79.211   10.901   3.8802   14.435   5.0321 -3.534204 6.354356 
1 1 1    4   29    7 o   19.327   3.0709  180.020   47.657  190.373   55.876  152.384   91.288   20.595   3.0555   18.060   5.3278 2.534214 6.141798 
1 1 1    4   29    8 o   49.051   2.1082  1101.30   86.702  1150.94  107.748  1010.14  146.031   50.742   2.3914   47.359   3.4726 3.382977 4.216385 
1 1 1    4   29    9 o   14.948   2.7891   63.712   26.366   50.260   27.858  179.313   81.665   10.436   2.9014   19.461   4.7643 -9.024933 5.578217 
1 1 1    4   29   10 o   18.252   3.1561  152.849   46.677  148.533   54.739  164.349   89.359   17.847   3.5787   18.657   5.1997 -0.8098869 6.312171 
1 1 1    4   29   11 o   67.389   4.1374  2061.48  247.571  2061.48  247.571   0.0000   0.0000   67.389   4.1374  ?   ?       ?      ? 
1 1 1    4   29   12 o   18.592   3.4786  166.310   58.210  181.069   76.208  145.639   90.188   19.541   4.4868   17.642   5.3172 1.899071 6.957279 
1 1 1    4   29   13 o   42.192   3.7574  807.078  140.771  807.078  140.771   0.0000   0.0000   42.192   3.7574  ?   ?       ?      ? 
1 1 1    4   29   14 o  115.889   4.2186  6124.00  434.108  6124.00  434.108   0.0000   0.0000  115.889   4.2186  ?   ?       ?      ? 
1 1 1    4   29   15 o  109.848   3.4147  5509.16  313.315  5424.96  382.176  5681.75  547.156  109.223   3.9406  110.473   5.5779 -1.249763 6.829437 
1 1 1    4   29   16 o   39.344   2.5914  745.060   80.508  808.597   96.841  602.896  144.859   42.444   2.5696   36.245   4.5011 6.199196 5.182876 
1 1 1    4   29   17 o   49.543   2.4031  1118.45   99.594  1133.65  122.459  1088.74  171.165   50.210   2.7467   48.877   3.9439 1.332905 4.806138 
1 1 1    4   29   18 o   15.290   3.6236   98.626   60.596   50.094   85.463  147.689   85.930   12.966   5.0876   17.615   5.1613 -4.649260 7.247260 
1 1 1    4   29   19 o   62.330   3.0287  1788.78  167.509  1844.53  235.464  1731.64  238.350   63.364   4.1850   61.297   4.3792 2.067368 6.057353 
1 1 1    4   29   20 o   30.060   3.1289  419.612   83.233  379.677  117.248  460.182  118.176   28.557   4.6238   31.563   4.2166 -3.005590 6.257749 
1 1 1    4   29   21 o   66.180   2.5851  1971.25  141.212  1898.18  169.537  2136.79  255.183   64.624   2.9545   67.736   4.2428 -3.112007 5.170118 
1 1 1    4   29   22 o   22.135   2.8446  231.773   41.078  232.113   45.137  230.130   99.114   22.707   2.2387   21.563   5.2302 1.144558 5.689190 
1 1 1    4   29   23 o   26.980   2.6418  341.135   48.796  341.462   54.668  339.853  108.222   27.525   2.2367   26.435   4.7867 1.090210 5.283559 
1 1 1    4   29   24 o   24.716   3.8601  283.820   84.713  283.820   84.713   0.0000   0.0000   24.716   3.8601  ?   ?       ?      ? 
1 1 1    4   29   25 o   12.750   4.2828   73.505   57.251   73.505   57.251   0.0000   0.0000   12.750   4.2828  ?   ?       ?      ? 
1 1 1    4   30    0 o   43.928   3.8916  884.107  149.055   0.0000   0.0000  884.107  149.055   43.928   3.8916   43.928   3.8916 -0.000000 0.000000 
1 1 1    4   30    1 o   52.678   2.8180  1253.73  131.742  1208.51  182.809  1302.59  190.024   51.692   3.9828   53.665   3.9878 -1.973091 5.636080 
1 1 1    4   30    2 o   22.426   5.0952  238.797   99.156   0.0000   0.0000  238.797   99.156  ?   ?    22.426   5.0952      ?      ? 
1 1 1    4   30    3 o  116.806   5.9149  6309.17  613.478   0.0000   0.0000  6309.17  613.478  ?   ?   116.806   5.9149      ?      ? 
1 1 1    4   30    4 o   29.348   4.4144  391.419  115.038   0.0000   0.0000  391.419  115.038  ?   ?    29.348   4.4144      ?      ? 
1 1 1    4   30    5 o   64.684   2.5705  1881.67  136.301  1871.01  163.758  1905.69  245.909   64.589   2.8554   64.780   4.2751 -0.1909409 5.140993 
1 1 1    4   30    6 o   27.818   2.4121  345.837   46.279  344.086   51.246  353.579  107.755   27.761   2.0790   27.876   4.3533 -0.1157150 4.824247 
1 1 1    4   30    7 o   58.911   2.3931  1511.63  117.238  1419.39  140.879  1719.39  211.434   56.231   2.8216   61.592   3.8660 -5.361233 4.786178 
1 1 1    4   30    8 o  108.421   3.9672  5457.97  381.912  5441.96  537.646  5474.27  542.597  108.276   5.5922  108.566   5.6286 -0.2900162 7.934317 
1 1 1    4   30    9 o   25.816   3.1664  306.424   70.772  270.391   95.442  350.438  105.485   23.916   4.6619   27.717   4.2860 -3.801868 6.332728 
1 1 1    4   30   10 o   59.432   4.1832  1609.84  220.761   0.0000   0.0000  1609.84  220.761  ?   ?    59.432   4.1832      ?      ? 
1 1 1    4   30   11 o   34.294   2.6909  527.914   81.940  527.914   81.940   0.0000   0.0000   34.294   2.6909  ?   ?       ?      ? 
1 1 1    4   30   12 o  112.574   3.9795  5766.66  397.787  5766.66  397.787   0.0000   0.0000  112.574   3.9795  ?   ?       ?      ? 
1 1 1    4   30   13 o   21.817   2.6254  188.771   38.448  172.554   41.969  273.440   95.899   19.620   2.4090   24.014   4.6656 -4.393291 5.250869 
1 1 1    4   30   14 o   16.026   1.7143  114.550   23.993  111.901   31.072  118.461   37.760   15.811   2.2133   16.241   2.6184 -0.4301910 3.428518 
1 1 1    4   30   15 o   51.746   2.6232  1272.16  108.952  1360.29  131.760  1081.61  193.741   54.998   2.6981   48.493   4.4994 6.504696 5.246350 
1 1 1    4   30   16 o   24.225   2.9085  266.897   56.777  256.154   68.309  290.907  102.115   23.782   3.2348   24.669   4.8347 -0.8869667 5.817062 
1 1 1    4   30   17 o   49.972   2.5065  1173.50  103.319  1247.41  127.303  1030.84  176.850   52.608   2.7252   47.336   4.2075 5.271820 5.012970 
1 1 1    4   30   18 o   25.609   2.7822  307.690   47.822  308.635   53.240  303.747  108.804   26.204   2.2882   25.014   5.0722 1.189617 5.564440 
1 1 1    4   30   19 o   15.893   2.8421  138.636   33.928  151.703   36.678   61.170   89.306   18.357   2.2502   13.430   5.2198 4.927606 5.684184 
1 1 1    4   30   20 o   52.138   2.5762  1266.92  110.084  1294.38  133.373  1208.23  194.986   53.411   2.8123   50.865   4.3172 2.545353 5.152346 
1 1 1    4   30   21 o   13.674   3.6188   69.686   60.325  100.953   86.229   39.713   84.425   15.021   5.2495   12.326   4.9825 2.695051 7.237556 
1 1 1    4   31    0 o   12.700   6.2999  108.401   85.761   0.0000   0.0000  108.401   85.761   12.700   6.2999   12.700   6.2999 -0.000000 0.000000 
1 1 1    4   31    1 o   89.005   3.5126  3648.51  277.537  3730.81  391.882  3565.68  393.113   90.055   4.9008   87.955   5.0335 2.099815 7.025218 
1 1 1    4   31    2 o   13.098   2.9859   59.445   26.196   55.316   27.485  100.389   86.555   10.895   2.8194   15.301   5.2643 -4.406429 5.971819 
1 1 1    4   31    3 f  116.561   3.8137  6302.00  356.750  6310.20  423.493  6281.98  662.050  117.764   4.0499  115.357   6.4634 2.407005 7.627404 
1 1 1    4   31    4 o  101.236   3.1047  4546.25  269.126  4196.04  333.477  5200.36  455.753   96.109   3.9077  106.363   4.8256 -10.25426 6.209396 
1 1 1    4   31    5 o   10.202   4.4682 -14.4242   77.256   0.0000   0.0000 -14.4242   77.256  ?   ?    10.202   4.4682      ?      ? 
1 1 1    4   31    6 o   49.708   4.1215  1125.51  181.913   0.0000   0.0000  1125.51  181.913  ?   ?    49.708   4.1215      ?      ? 
1 1 1    4   31    7 o   16.986   5.2807  133.853   88.079   0.0000   0.0000  133.853   88.079  ?   ?    16.986   5.2807      ?      ? 
1 1 1    4   31    8 o   48.866   2.4360  1078.43   97.201  1075.50  116.528  1085.14  176.232   48.937   2.6817   48.795   4.0675 0.1420975 4.871963 
1 1 1    4   31    9 f   19.733   4.7439  186.148   82.095  186.148   82.095   0.0000   0.0000   19.733   4.7439  ?   ?       ?      ? 
1 1 1    4   31   10 o   28.416   2.1930  361.392   55.333  361.392   55.333   0.0000   0.0000   28.416   2.1930  ?   ?       ?      ? 
1 1 1    4   31   11 o   21.406   3.0274  211.022   51.488  207.304   60.907  220.331   96.382   21.421   3.2022   21.391   5.1387 0.3003883E-01 6.054740 
1 1 1    4   31   12 o   39.555   2.4925  723.098   79.726  742.981   95.687  677.962  144.173   40.650   2.6510   38.460   4.2217 2.189678 4.985054 
1 1 1    4   31   13 o   8.1360   2.8772   26.110   25.958   26.110   25.958   0.0000   0.0000   8.1360   2.8772  ?   ?       ?      ? 
1 1 1    4   31   14 f   18.971   3.1037  159.693   45.488  147.765   52.125  197.792   93.157   17.750   3.4313   20.192   5.1727 -2.441267 6.207313 
1 1 1    4   31   15 o   33.067   2.6176  501.814   71.093  504.329   85.857  496.328  126.799   33.391   2.8958   32.743   4.3613 0.6478653 5.235116 
1 1 1    4   31   16 o   11.828   3.1928   49.477   44.462   55.803   53.058   34.560   81.474   11.621   4.1131   12.036   4.8844 -0.4155092 6.385524 
1 1 1    4   31   17 o   32.989   2.6266  533.640   62.239  560.382   71.023  445.147  129.197   35.272   2.2677   30.705   4.7386 4.566828 5.253293 
1 1 1    4   31   18 o   32.190   2.5166  472.541   60.237  469.415   68.533  483.158  126.301   32.259   2.3925   32.121   4.4283 0.1386414 5.033294 
1 1 1    4   31   19 o   31.453   2.6220  442.244   69.322  411.892   84.145  506.360  122.299   30.005   3.1583   32.902   4.1862 -2.896986 5.243931 
1 1 1    4   31   20 o   11.319   4.6652   25.811   75.771   25.811   75.771   0.0000   0.0000   11.319   4.6652  ?   ?       ?      ? 
1 1 1    4   31   21 o   34.555   4.1482  560.334  127.281  560.334  127.281   0.0000   0.0000   34.555   4.1482  ?   ?       ?      ? 
1 1 1    4   32    0 o   35.148   4.4338  582.404  132.390   0.0000   0.0000  582.404  132.390   35.148   4.4338   35.148   4.4338 -0.000000 0.000000 
1 1 1    4   32    1 o   30.317   3.2714  433.549   84.083  527.938  118.624  338.240  119.201   34.047   3.9238   26.586   5.2357 7.461134 6.542865 
1 1 1    4   32    2 o   71.741   3.1911  2366.75  202.860  2521.51  285.769  2209.54  288.019   74.199   4.3374   69.283   4.6818 4.916512 6.382174 
1 1 1    4   32    3 o   22.801   3.6108  249.219   71.844  189.691   99.580  313.842  103.755   19.853   5.4726   25.748   4.7118 -5.895096 7.221525 
1 1 1    4   32    4 o   15.858   3.2442  123.875   46.371  138.715   53.730   80.555   91.799   17.175   3.6364   14.540   5.3735 2.635611 6.488315 
1 1 1    4   32    5 o   26.184   2.9754  330.493   58.622  344.957   68.919  292.645  111.487   27.690   2.8031   24.677   5.2493 3.012503 5.950840 
1 1 1    4   32    6 o   36.181   3.9774  597.107  127.778  597.107  127.778   0.0000   0.0000   36.181   3.9774  ?   ?       ?      ? 
1 1 1    4   32    7 o   57.590   2.7922  1493.02  142.784  1493.02  142.784   0.0000   0.0000   57.590   2.7922  ?   ?       ?      ? 
1 1 1    4   32    8 o   39.506   2.5355  717.685   82.713  732.854  100.732  686.291  144.916   40.332   2.8128   38.679   4.2194 1.652508 5.071010 
1 1 1    4   32    9 o   27.087   3.2082  348.802   73.903  382.420   99.017  306.521  111.043   28.936   3.8537   25.237   5.1302 3.699802 6.416348 
1 1 1    4   32   10 o   43.575   2.5065  826.206   94.216  713.801  117.435  1029.25  157.832   39.660   3.3348   47.490   3.7429 -7.830105 5.012988 
1 1 1    4   32   11 o   42.603   2.4538  829.763   84.392  834.781  100.594  817.839  155.070   43.047   2.6317   42.160   4.1424 0.8874512 4.907664 
1 1 1    4   32   12 o   10.557   3.0294   26.960   40.759   32.185   47.461   12.281   79.554   9.9723   3.8242   11.142   4.6994 -1.169792 6.058821 
1 1 1    4   32   13 o   49.788   2.5764  1119.80  113.900  1119.80  113.900   0.0000   0.0000   49.788   2.5764  ?   ?       ?      ? 
1 1 1    4   32   14 o   26.566   3.0022  344.028   62.217  360.389   74.911  307.644  111.709   28.136   2.9984   24.997   5.2022 3.139776 6.004446 
1 1 1    4   32   15 o   35.464   2.7554  618.712   77.252  677.900   93.475  491.179  137.211   38.679   2.7216   32.248   4.7918 6.431271 5.510790 
1 1 1    4   32   16 o   49.880   2.2768  1148.41   98.473  1190.97  127.829  1086.28  154.437   51.202   2.8116   48.557   3.5819 2.644310 4.553580 
1 1 1    4   32   17 o   31.749   3.0576  478.077   85.209  521.628  116.182  427.384  125.347   33.489   3.9070   30.008   4.7042 3.480961 6.115115 
1 1 1    4   32   18 o   46.176   3.9920  994.240  163.679  994.240  163.679   0.0000   0.0000   46.176   3.9920  ?   ?       ?      ? 
1 1 1    4   32   19 o   18.006   4.9556  160.958   81.726  160.958   81.726   0.0000   0.0000   18.006   4.9556  ?   ?       ?      ? 
1 1 1    4   33    0 o   78.248   3.3283  2839.07  226.206  3142.29  308.875  2488.30  332.204   83.098   4.2107   73.398   5.1557 -0.000000 0.000000 
1 1 1    4   33    1 o   32.242   2.2034  393.191   53.080  337.777   59.058  626.106  121.078   27.424   2.4253   37.061   3.6793 -9.637133 4.406713 
1 1 1    4   33    2 o   19.467   3.2079  166.285   49.538  147.380   57.646  219.669   96.868   17.651   3.7912   21.282   5.1758 -3.631765 6.415765 
1 1 1    4   33    3 o   52.108   2.5475  1221.18  117.871  1221.18  117.871   0.0000   0.0000   52.108   2.5475  ?   ?       ?      ? 
1 1 1    4   33    4 o   18.467   3.6830  160.709   58.275  160.709   58.275   0.0000   0.0000   18.467   3.6830  ?   ?       ?      ? 
1 1 1    4   33    5 o   40.180   2.6878  727.630   95.895  727.630   95.895   0.0000   0.0000   40.180   2.6878  ?   ?       ?      ? 
1 1 1    4   33    6 o   46.385   2.4657  971.722   93.161  957.954  111.208  1004.12  170.596   46.077   2.7181   46.694   4.1146 -0.6163826 4.931303 
1 1 1    4   33    7 o   18.586   5.4886  167.823   96.837   0.0000   0.0000  167.823   96.837  ?   ?    18.586   5.4886      ?      ? 
1 1 1    4   33    8 o   18.652   3.2105  183.150   50.931  209.861   59.404  109.030   98.954   21.483   3.1141   15.821   5.6152 5.662297 6.420970 
1 1 1    4   33    9 o   36.778   2.3750  607.302   66.036  596.988   75.458  641.041  136.470   36.404   2.3344   37.152   4.1368 -0.7489014 4.750021 
1 1 1    4   33   10 o   41.257   2.4625  773.946   83.401  761.676  100.159  801.690  150.614   40.985   2.7522   41.530   4.0843 -0.5446663 4.925076 
1 1 1    4   33   11 o   11.679   2.8470   61.739   30.669   70.365   32.771   0.9030   87.029   12.198   3.0373   11.160   4.8162 1.037978 5.693942 
1 1 1    4   33   12 o   47.811   2.8761  1059.68  121.952  994.652  168.337  1131.51  176.915   46.254   4.0987   49.367   4.0359 -3.113419 5.752219 
1 1 1    4   33   13 o   46.392   2.9095  1003.74  119.778  996.883  166.283  1011.14  172.681   46.263   4.0479   46.520   4.1804 -0.2573013 5.819020 
1 1 1    4   33   15 o   60.307   2.9601  1694.26  157.182  2014.89  230.738  1416.64  214.704   65.775   3.9507   54.839   4.4092 10.93606 5.920217 
1 1 1    4   33   16 o   48.701   4.0773  1110.88  176.319  1110.88  176.319   0.0000   0.0000   48.701   4.0773  ?   ?       ?      ? 
1 1 1    4   34    0 o   12.787   5.8406  109.631   72.161  109.631   72.161   0.0000   0.0000   12.787   5.8406   12.787   5.8406 -0.000000 0.000000 
1 1 1    4   34    1 o   31.835   1.8946  458.470   53.266  464.195   79.771  453.863   71.556   31.983   2.8089   31.687   2.5432 0.2960854 3.789175 
1 1 1    4   34    2 o   15.697   2.5707  131.857   28.528  141.858   31.199   80.834   70.468   17.778   1.9764   13.617   4.7463 4.160534 5.141375 
1 1 1    4   34    3 o   26.369   2.4519  306.045   55.248  274.064   68.021  368.044   94.709   24.509   3.1255   28.228   3.7786 -3.718575 4.903714 
1 1 1    4   34    4 f   16.297   3.1752  142.320   49.107  175.525   57.468   52.452   94.541   19.287   3.4838   13.307   5.3096 5.980358 6.350474 
1 1 1    4   34    5 o   24.531   2.1208  272.087   46.043  301.198   68.329  247.874   62.315   25.727   2.9911   23.335   3.0074 2.391312 4.241632 
1 1 1    4   34    6 o   34.867   2.4050  553.055   72.768  576.225  116.841  538.374   93.008   35.352   3.7222   34.382   3.0465 0.9696121 4.809999 
1 1 1    4   34    7 o   26.732   1.7459  313.835   40.733  276.955   52.062  372.037   65.403   24.782   2.3660   28.683   2.5680 -3.901064 3.491741 
1 1 1    4   34    8 o   50.829   2.9712  1204.56  133.979  1136.88  186.210  1277.19  192.920   49.321   4.2519   52.337   4.1513 -3.016300 5.942398 
1 1 1    4   34    9 o   30.976   2.5046  428.271   56.234  418.125   63.093  467.476  124.024   30.436   2.3346   31.516   4.4319 -1.080015 5.009212 
1 1 1    4   34   10 o   13.321   3.3117   77.213   46.109   82.341   54.485   64.276   86.545   13.264   4.1582   13.378   5.1555 -0.1134958 6.623443 
1 1 1    4   34   11 o   15.403   3.5961  111.722   58.459  138.167   77.603   77.028   88.887   16.805   4.8994   14.002   5.2652 2.802633 7.192121 
1 1 1    4   34   12 o   17.005   3.5673  143.607   61.013  192.013   81.159   80.694   92.525   19.746   4.6972   14.264   5.3703 5.482242 7.134635 
1 1 1    4   34   13 o   13.634   5.0609   75.387   81.603   75.387   81.603   0.0000   0.0000   13.634   5.0609  ?   ?       ?      ? 
1 1 1    4   35    0 o   20.768   1.9128  199.580   32.862  161.477   43.611  249.637   49.987   18.323   2.8972   23.213   2.4983 -0.000000 0.000000 
1 1 1    4   35    1 o   24.750   2.5824  281.763   54.804  289.141   90.377  277.473   68.922   24.879   4.0911   24.621   3.1526 0.2578659 5.164896 
1 1 1    4   35    2 f   13.774   3.4832   79.799   56.439  113.102   72.356   28.050   90.196   15.369   4.7876   12.179   5.0606 3.190755 6.966409 
1 1 1    4   35    3 o   15.331   2.3903  108.801   29.163  107.502   34.083  112.352   56.343   15.413   2.4904   15.249   4.0808 0.1636724 4.780688 
1 1 1    4   35    4 o   16.670   2.7976  134.195   40.792  131.637   57.661  136.758   57.717   16.504   3.9807   16.835   3.9321 -0.3308659 5.595275 
1 1 1    4   35    5 o   17.900   4.8326  157.873   78.606  157.873   78.606   0.0000   0.0000   17.900   4.8326  ?   ?       ?      ? 
1 1 1    4   35    6 o   16.723   2.1199  125.927   31.479  125.927   31.479   0.0000   0.0000   16.723   2.1199  ?   ?       ?      ? 
1 1 1    4   35    7 o   9.9577   2.9906   11.956   43.360   25.027   50.656 -23.8694   83.865   9.7334   3.8857   10.182   4.5471 -0.4485960 5.981224 
1 1 1    4   35    8 o   27.560   3.4832  375.036   82.010  434.624  112.887  308.441  119.341   30.417   4.1796   24.703   5.5732 5.714006 6.966353 
1 1 1    4   35    9 o   31.920   3.4102  508.681   90.035  640.849  124.118  361.897  130.801   37.113   3.7664   26.727   5.6862 10.38544 6.820457 
1 1 1    5    0    1 o  291.833   12.350 38205.78  3187.32 38205.78  3187.32   0.0000   0.0000  291.833   12.350  291.833   12.350 -0.000000 0.000000 
1 1 1    5    0    2 o   78.745   2.7214  2763.52  189.771  2763.52  189.771   0.0000   0.0000   78.745   2.7214   78.745   2.7214 -0.000000 0.000000 
1 1 1    5    0    3 o  180.541   7.7889 14583.91  1243.36 14583.91  1243.36   0.0000   0.0000  180.541   7.7889  180.541   7.7889 -0.000000 0.000000 
1 1 1    5    0    4 o  331.748   9.9398 49547.51  2913.28 47156.11  4119.83 51939.30  4120.17  323.585   14.404  339.911   13.702 -0.000000 0.000000 
1 1 1    5    0    5 o   32.268   1.8137  473.343   50.808  413.061   71.973  533.225   71.734   30.128   2.7427   34.408   2.3739 -0.000000 0.000000 
1 1 1    5    0    6 o   89.415   4.2594  3577.50  336.428   0.0000   0.0000  3577.50  336.428   89.415   4.2594   89.415   4.2594 -0.000000 0.000000 
1 1 1    5    0    7 o  269.960   11.468 32734.88  2737.79   0.0000   0.0000 32734.88  2737.79  269.960   11.468  269.960   11.468 -0.000000 0.000000 
1 1 1    5    0    8 o  182.186   7.8622 14851.96  1266.48   0.0000   0.0000 14851.96  1266.48  182.186   7.8622  182.186   7.8622 -0.000000 0.000000 
1 1 1    5    0    9 o  198.891   8.5348 17695.63  1500.97   0.0000   0.0000 17695.63  1500.97  198.891   8.5348  198.891   8.5348 -0.000000 0.000000 
1 1 1    5    0   10 o  181.508   7.8557 14729.35  1260.69 14729.35  1260.69   0.0000   0.0000  181.508   7.8557  181.508   7.8557 -0.000000 0.000000 
1 1 1    5    0   11 o  161.179   4.9725 11611.98  708.495 11838.12  1004.26 11387.90  999.686  162.759   6.9780  159.600   7.0860 -0.000000 0.000000 
1 1 1    5    0   12 o   78.607   2.9750  2793.79  204.181  2507.67  299.782  3041.37  278.863   74.725   4.5569   82.489   3.8260 -0.000000 0.000000 
1 1 1    5    0   13 o  258.397   6.7625 30348.43  1446.80 31387.61  1776.51 28301.64  2493.22  265.403   7.5522  251.391   11.220 -0.000000 0.000000 
1 1 1    5    0   14 o  162.390   4.3390 11675.24  593.469 11467.89  731.332 12075.10  1015.58  160.413   5.1464  164.366   6.9872 -0.000000 0.000000 
1 1 1    5    0   15 o  112.419   3.6739  5653.70  364.760  5505.40  519.007  5798.45  512.747  110.936   5.2964  113.901   5.0930 -0.000000 0.000000 
1 1 1    5    0   17 o   66.879   3.6700  2004.79  216.443  2004.79  216.443   0.0000   0.0000   66.879   3.6700   66.879   3.6700 -0.000000 0.000000 
1 1 1    5    0   18 o   11.941   4.3086   83.971   41.869   83.971   41.869   0.0000   0.0000   11.941   4.3086   11.941   4.3086 -0.000000 0.000000 
1 1 1    5    0   19 f  162.999   4.3396 11714.71  596.978 11368.94  735.375 12382.99  1022.34  159.649   5.2000  166.350   6.9489 -0.000000 0.000000 
1 1 1    5    0   20 o   99.950   2.9015  4472.73  244.110  4496.25  302.579  4428.86  413.134  100.424   3.4021   99.475   4.7012 -0.000000 0.000000 
1 1 1    5    0   21 o   48.878   1.9857  1107.03   80.770  1196.77  101.752  954.148  132.803   51.766   2.2230   45.989   3.2908 -0.000000 0.000000 
1 1 1    5    0   22 o   92.414   3.1811  3818.68  259.375  4045.66  375.134  3610.79  359.020   95.065   4.4665   89.763   4.5307 -0.000000 0.000000 
1 1 1    5    0   23 o  169.361   5.2847 12875.25  791.097 12841.01  1127.04 12908.50  1110.70  169.121   7.5392  169.600   7.4075 -0.000000 0.000000 
1 1 1    5    0   24 o  267.279   7.0012 32168.48  1562.97 32148.84  1917.80 32207.31  2697.17  267.797   8.0818  266.761   11.435 -0.000000 0.000000 
1 1 1    5    0   25 o   98.774   3.4084  4380.83  296.774  4211.49  426.809  4539.35  412.939   96.875   4.9920  100.673   4.6419 -0.000000 0.000000 
1 1 1    5    0   26 o  146.314   3.9857  9545.40  489.719  9472.59  603.146  9686.25  838.930  145.673   4.6738  146.956   6.4575 -0.000000 0.000000 
1 1 1    5    0   27 o   80.573   2.5511  2931.62  172.506  2994.34  214.288  2816.12  290.782   81.918   2.9547   79.228   4.1595 -0.000000 0.000000 
1 1 1    5    0   28 o   30.258   1.7806  409.755   45.717  393.183   57.640  437.864   75.066   29.498   2.2300   31.019   2.7766 -0.000000 0.000000 
1 1 1    5    0   29 o   17.429   2.4387  142.714   35.626  142.714   35.626   0.0000   0.0000   17.429   2.4387   17.429   2.4387 -0.000000 0.000000 
1 1 1    5    0   30 f   29.329   2.1843  388.674   56.158  388.674   56.158   0.0000   0.0000   29.329   2.1843   29.329   2.1843 -0.000000 0.000000 
1 1 1    5    0   31 o   30.611   2.2236  429.397   58.245  435.753   89.134  424.661   76.945   30.739   3.3687   30.483   2.9033 -0.000000 0.000000 
1 1 1    5    0   32 o   56.371   2.5128  1433.47  124.060  1443.87  184.643  1424.91  167.502   56.515   3.7163   56.226   3.3831 -0.000000 0.000000 
1 1 1    5    0   33 o   39.205   2.2728  695.402   77.238  727.418  118.139  671.500  102.075   39.952   3.3861   38.458   3.0325 -0.000000 0.000000 
1 1 1    5    0   34 o   69.020   2.7224  2158.15  164.949  1965.40  235.287  2344.44  231.311   65.888   4.0569   72.152   3.6314 -0.000000 0.000000 
1 1 1    5    0   35 o   29.539   1.7954  389.593   45.220  363.751   57.306  432.239   73.617   28.301   2.3161   30.778   2.7439 -0.000000 0.000000 
1 1 1    5    0   36 o   34.448   1.9680  559.970   55.953  617.955   71.275  466.844   90.326   37.063   2.1831   31.833   3.2751 -0.000000 0.000000 
1 1 1    5    0   37 o   8.7245   3.5812   47.606   27.405   47.606   27.405   0.0000   0.0000   8.7245   3.5812   8.7245   3.5812 -0.000000 0.000000 
1 1 1    5    0   38 o   76.197   2.5741  2651.70  164.534  2719.10  204.817  2529.07  276.273   77.806   2.9745   74.587   4.2020 -0.000000 0.000000 
1 1 1    5    0   39 o   31.945   1.9131  461.548   52.199  446.171   66.749  485.758   83.753   31.337   2.4326   32.554   2.9533 -0.000000 0.000000 
1 1 1    5    0   40 o   3.9291   2.5571  -1.7328   21.530  -1.7328   21.530   0.0000   0.0000   3.9291   2.5571   3.9291   2.5571 -0.000000 0.000000 
1 1 1    5    0   41 o   45.468   2.0807  942.058   80.089  947.449  100.865  932.858  131.752   45.798   2.4973   45.138   3.3288 -0.000000 0.000000 
1 1 1    5    0   42 o   43.481   2.0965  855.985   77.477  837.708   97.576  887.165  127.449   42.990   2.5774   43.972   3.3072 -0.000000 0.000000 
1 1 1    5    1    0 o  183.581   4.8105 14998.71  737.802 14900.38  903.702 15195.26  1277.68  182.848   5.5778  184.315   7.8391 -0.000000 0.000000 
1 1 1    5    1    1 o   84.772   2.5400  3253.03  178.414  3367.49  218.458  3023.76  309.174   87.068   2.8257   82.477   4.2217 4.590881 5.080081 
1 1 1    5    1    2 o  374.546   7.8836 62985.05  2611.79 69310.56  3693.82 56660.91  3693.43  393.564   10.570  355.529   11.700 38.03506 15.76723 
1 1 1    5    1    3 o  221.831   5.7090 22676.90  956.088 20570.50  1913.26 23377.98  1103.79  214.443   10.048  229.218   5.4231 -14.77477 11.41800 
1 1 1    5    1    4 o  176.564   4.3238 13778.45  589.138 14099.72  1178.04 13671.30  680.322  177.789   7.4623  175.338   4.3697 2.450974 8.647541 
1 1 1    5    1    5 o  134.221   3.6766  8120.43  410.694  8315.95  503.404  7731.28  710.195  136.736   4.1462  131.705   6.0728 5.031021 7.353208 
1 1 1    5    1    6 o   86.528   2.9173  3332.43  223.991  3471.80  316.597  3192.75  316.947   88.344   4.0359   84.712   4.2136 3.632179 5.834668 
1 1 1    5    1    7 o  112.024   5.0590  5584.96  503.227  5584.96  503.227   0.0000   0.0000  112.024   5.0590  ?   ?       ?      ? 
1 1 1    5    1    8 o  149.746   4.6110  9987.13  613.053 10138.09  866.498  9835.83  867.479  150.883   6.4676  148.609   6.5740 2.273666 9.222081 
1 1 1    5    1    9 o  318.309   13.392 45438.22  3785.10   0.0000   0.0000 45438.22  3785.10  ?   ?   318.309   13.392      ?      ? 
1 1 1    5    1   10 o  305.648   6.4142 41632.77  1740.77 41391.31  2462.47 41873.98  2461.16  304.759   9.0998  306.538   9.0421 -1.779053 12.82831 
1 1 1    5    1   11 o  345.999   8.8226 53301.11  2558.47 54145.44  4435.20 52880.03  3132.12  347.664   14.367  344.333   10.244 3.331726 17.64525 
1 1 1    5    1   12 o   38.505   1.6649  623.549   55.360  865.923   90.628  479.279   69.921   44.158   2.3113   32.852   2.3970 11.30624 3.329816 
1 1 1    5    1   13 o  417.941   10.115 78176.42  3249.90 78400.25  6496.25 78101.70  3753.34  417.400   17.528  418.481   10.101 -1.080902 20.22987 
1 1 1    5    1   14 o  213.873   5.4645 20813.68  889.239 19517.69  1775.77 21247.44  1027.33  209.150   9.5619  218.597   5.2927 -9.447388 10.92900 
1 1 1    5    1   15 o  220.615   3.8482 21653.54  753.378 20787.55  1065.82 22518.29  1065.06  216.197   5.5520  225.033   5.3302 -8.835403 7.696439 
1 1 1    5    1   16 o   64.530   1.7015  1857.81   95.029  1888.13  122.021  1811.08  151.494   65.205   2.1075   63.855   2.6719 1.349468 3.403000 
1 1 1    5    1   17 o  131.579   4.2326  7698.02  494.514  7698.02  494.514   0.0000   0.0000  131.579   4.2326  ?   ?       ?      ? 
1 1 1    5    1   18 o  125.125   4.0028  6963.25  444.086  7508.40  639.600  6455.83  617.071  129.855   5.5471  120.395   5.7722 9.459969 8.005508 
1 1 1    5    1   19 o  334.285   6.4448 50245.85  1871.53 50912.30  2418.42 49250.89  2954.95  337.393   8.0725  331.177   10.049 6.216827 12.88953 
1 1 1    5    1   20 o  124.862   2.3064  6932.44  255.574  7223.17  362.721  6645.79  360.164  127.465   3.2048  122.259   3.3177 5.206512 4.612753 
1 1 1    5    1   21 o  178.676   3.4672 14110.13  540.646 14853.48  856.268 13617.32  697.195  182.502   5.2839  174.851   4.4906 7.651062 6.934343 
1 1 1    5    1   22 o   96.877   2.3107  4174.40  198.770  4183.92  282.022  4165.00  280.195   96.986   3.2748   96.768   3.2610 0.2187500 4.621496 
1 1 1    5    1   23 o  148.084   2.9802  9746.19  384.747  9653.97  497.751  9883.08  606.435  147.261   3.8066  148.907   4.5865 -1.646011 5.960435 
1 1 1    5    1   24 o  109.665   2.3483  5313.05  224.713  5150.69  289.917  5557.38  355.646  107.603   3.0343  111.727   3.5849 -4.123604 4.696662 
1 1 1    5    1   25 o  204.422   3.5889 18663.52  651.437 18567.94  922.151 18758.73  920.393  203.895   5.0934  204.949   5.0576 -1.053391 7.177895 
1 1 1    5    1   26 o   55.165   1.3640  1352.02   66.771  1417.94   95.131  1288.00   93.741   56.491   1.8965   53.839   1.9608 2.652077 2.727936 
1 1 1    5    1   27 o  200.818   3.5453 18026.97  632.048 17630.97  894.623 18421.60  893.081  198.600   5.0731  203.036   4.9537 -4.436203 7.090550 
1 1 1    5    1   28 o  236.808   4.1440 25169.14  871.350 24999.29  1233.17 25338.50  1231.38  235.999   5.8847  237.616   5.8362 -1.616959 8.288041 
1 1 1    5    1   29 o   73.741   1.7978  2406.68  115.584  2350.65  149.083  2491.11  183.003   72.687   2.3099   74.794   2.7555 -2.106926 3.595602 
1 1 1    5    1   30 o   67.884   2.4383  2086.69  135.349  1985.57  241.667  2132.91  163.376   66.584   4.0875   69.184   2.6595 -2.599594 4.876551 
1 1 1    5    1   31 o   77.141   2.4865  2694.61  142.759  2601.23  296.269  2722.85  162.920   76.100   4.3845   78.182   2.3468 -2.082367 4.973063 
1 1 1    5    1   32 o  101.454   2.0038  4598.71  180.510  4584.79  256.188  4612.43  254.380  101.298   2.8482  101.610   2.8194 -0.3113556 4.007689 
1 1 1    5    1   33 o   15.300   1.5960  105.121   21.473  110.442   28.899   98.562   32.087   15.741   2.0676   14.859   2.4319 0.8818703 3.191990 
1 1 1    5    1   34 o   67.568   2.2441  2024.14  128.028  1972.30  157.345  2125.69  220.237   66.405   2.6685   68.730   3.6088 -2.324333 4.488213 
1 1 1    5    1   35 o   85.969   2.4312  3234.65  164.984  3131.47  191.935  3526.62  322.869   83.665   2.5836   88.273   4.1192 -4.607933 4.862370 
1 1 1    5    1   36 o   30.494   1.2704  416.637   34.190  368.527   48.771  463.129   47.944   28.746   1.9108   32.242   1.6747 -3.495914 2.540780 
1 1 1    5    1   37 o   22.744   1.6577  238.939   32.316  195.460   49.769  270.631   42.492   20.869   2.6859   24.619   1.9438 -3.750566 3.315450 
1 1 1    5    1   38 o   66.214   1.9153  1967.89  112.540  1898.56  155.915  2043.30  162.606   65.000   2.7014   67.428   2.7159 -2.427803 3.830617 
1 1 1    5    1   39 o   5.4698   1.6510  -3.8771   13.508 -10.3134   16.396   9.7176   23.829   4.2970   1.9560   6.6425   2.6604 -2.345554 3.302043 
1 1 1    5    1   40 f   35.634   1.4831  567.312   45.779  558.950   58.438  580.596   73.653   35.335   1.8626   35.933   2.3084 -0.5979652 2.966126 
1 1 1    5    1   41 o   19.788   1.7103  188.020   27.882  139.510   45.160  217.903   35.444   17.522   2.9025   22.054   1.8100 -4.531488 3.420639 
1 1 1    5    1   42 o   11.626   2.0250   63.852   20.754   65.839   30.000   62.028   28.742   11.796   2.8874   11.455   2.8398 0.3408718 4.049929 
1 1 1    5    2    0 o   58.902   2.2778  1554.52  118.286  1602.35  168.164  1507.69  166.414   59.812   3.1870   57.991   3.2552 -0.000000 0.000000 
1 1 1    5    2    1 o  104.893   2.8443  4782.92  252.201  4556.33  308.831  5236.57  436.971  101.262   3.4347  108.524   4.5346 -7.262039 5.688590 
1 1 1    5    2    2 o  144.967   3.1559  9344.29  406.208  9470.29  574.823  9218.61  574.107  145.945   4.4357  143.990   4.4903 1.954956 6.311759 
1 1 1    5    2    3 o  299.026   6.2909 39963.65  1669.41 41503.11  2361.34 38425.33  2360.46  304.822   8.7242  293.231   9.0657 11.59091 12.58172 
1 1 1    5    2    4 o   64.290   1.5460  1841.04   86.450  1862.34  111.889  1809.48  136.174   64.755   1.9459   63.824   2.4028 0.9313889 3.091963 
1 1 1    5    2    5 o  148.713   3.2446  9849.42  428.090  9409.95  606.557 10285.58  604.271  145.397   4.6982  152.029   4.4763 -6.632492 6.489257 
1 1 1    5    2    6 o  390.279   8.1890 68638.94  2837.83 69002.48  4014.60 68275.88  4012.00  391.325   11.554  389.232   11.608 2.092926 16.37799 
1 1 1    5    2    7 o  105.460   3.4109  4948.25  319.373  5010.89  450.422  4884.91  452.912  106.133   4.7795  104.786   4.8677 1.346504 6.821896 
1 1 1    5    2    8 o  310.768   9.2634 43378.91  2556.18 43254.67  3613.57 43503.35  3616.41  310.319   13.114  311.217   13.087 -0.8983459 18.52684 
1 1 1    5    2    9 o  467.472   12.483 101269.10  4806.36 106325.90  5886.94 91159.36  8323.81  486.987   13.614  447.958   20.927 39.02963 24.96531 
1 1 1    5    2   10 o  285.706   7.3759 36489.51  1760.42 36203.74  3054.28 36631.68  2154.25  284.629   12.085  286.783   8.4597 -2.154419 14.75174 
1 1 1    5    2   11 o  457.447   9.5287 93647.14  3869.22 90905.65  5468.74 96395.01  5475.08  450.692   13.665  464.202   13.283 -13.51019 19.05737 
1 1 1    5    2   12 f  133.830   2.8895  7956.30  343.139  7566.87  481.679  8357.58  488.946  130.504   4.1567  137.156   4.0148 -6.652512 5.778969 
1 1 1    5    2   13 o  578.323   10.904 150424.80  5478.54 148540.91  8664.98 151679.50  7071.32  574.637   16.982  582.010   13.683 -7.372681 21.80863 
1 1 1    5    2   14 o  441.302   7.4862 87014.17  2932.69 84707.41  4148.26 89319.13  4146.64  435.417   10.729  447.187   10.443 -11.77014 14.97247 
1 1 1    5    2   15 f  321.122   7.5259 45027.14  1874.72 43967.06  2163.06 48227.24  3758.20  314.169   7.7539  328.075   12.901 -13.90637 15.05180 
1 1 1    5    2   16 o  217.357   4.6380 21035.07  895.049 20786.26  1269.46 21281.03  1262.15  216.073   6.6166  218.640   6.5012 -2.567032 9.276062 
1 1 1    5    2   17 o  358.200   9.0395 56832.94  2730.44 54923.58  3345.49 60642.07  4725.30  350.034   10.764  366.366   14.525 -16.33212 18.07890 
1 1 1    5    2   18 o  199.305   4.2426 17696.38  750.751 18019.58  1066.48 17378.89  1057.03  201.112   5.9721  197.498   6.0275 3.614014 8.485120 
1 1 1    5    2   19 o  209.300   5.5010 19495.94  961.442 19841.61  1679.61 19327.48  1172.55  210.433   8.9890  208.168   6.3435 2.265259 11.00192 
1 1 1    5    2   20 o  104.325   2.4412  4838.21  226.096  4963.56  323.119  4717.96  316.481  105.649   3.4444  103.001   3.4603 2.647728 4.882391 
1 1 1    5    2   21 o  156.023   3.4202 10847.38  473.733 11163.96  673.399 10537.17  666.571  158.282   4.7913  153.764   4.8821 4.518280 6.840445 
1 1 1    5    2   22 o   74.136   1.5927  2445.62  104.702  2348.76  149.970  2537.73  146.243   72.700   2.3232   75.572   2.1793 -2.872154 3.185384 
1 1 1    5    2   23 o   55.115   1.5046  1340.54   72.877  1288.91   95.622  1412.10  112.567   53.860   1.9994   56.370   2.2489 -2.509663 3.009215 
1 1 1    5    2   24 o   71.878   1.7570  2323.46  109.733  2441.62  143.390  2156.44  170.474   74.120   2.1787   69.636   2.7570 4.484634 3.513950 
1 1 1    5    2   25 o   85.500   1.7496  3250.74  132.794  3220.70  189.366  3279.81  186.270   85.110   2.5057   85.891   2.4424 -0.7805099 3.499127 
1 1 1    5    2   26 o   39.754   1.2368  702.001   43.607  704.152   63.250  700.052   60.202   39.811   1.7893   39.696   1.7080 0.1148529 2.473574 
1 1 1    5    2   27 o   82.730   1.6947  3042.64  124.475  3097.46  177.669  2989.79  174.444   83.462   2.3974   81.999   2.3959 1.463379 3.389354 
1 1 1    5    2   28 o   73.782   1.9553  2423.39  128.010  2539.61  181.697  2308.86  180.377   75.542   2.7088   72.021   2.8206 3.520836 3.910616 
1 1 1    5    2   29 o  106.195   2.5283  5034.61  238.309  4886.92  337.899  5180.78  336.147  104.635   3.6368  107.755   3.5132 -3.119286 5.056624 
1 1 1    5    2   30 o   80.370   2.1075  2882.35  150.280  2847.77  216.109  2914.73  209.121   79.895   3.0463   80.845   2.9131 -0.9506073 4.214978 
1 1 1    5    2   31 f   38.397   1.4370  658.079   46.980  649.790   78.235  662.754   58.752   38.193   2.3069   38.601   1.7141 -0.4078865 2.874016 
1 1 1    5    2   32 o   22.198   1.5489  210.223   27.447  241.124   53.400  199.128   31.997   23.243   2.5874   21.154   1.7035 2.089045 3.097850 
1 1 1    5    2   33 o   24.166   1.3537  266.385   28.151  230.767   43.894  291.271   36.690   22.749   2.1730   25.583   1.6152 -2.833736 2.707500 
1 1 1    5    2   34 o   8.9270   1.4906   37.406   13.033   11.516   19.215   59.466   17.737   6.2989   2.4287   11.555   1.7287 -5.256261 2.981135 
1 1 1    5    2   35 o   74.758   1.8145  2486.50  119.094  2412.85  156.086  2589.11  184.243   73.477   2.3924   76.038   2.7288 -2.561104 3.629025 
1 1 1    5    2   36 o   80.278   2.3781  2866.51  149.989  2826.06  174.736  2979.75  292.366   79.475   2.4761   81.080   4.0609 -1.605484 4.756285 
1 1 1    5    2   37 o   24.567   1.6601  258.223   33.362  241.061   39.480  301.093   62.397   23.237   1.9134   25.898   2.7134 -2.660461 3.320204 
1 1 1    5    2   38 o   88.246   2.0778  3463.28  160.284  3271.70  206.801  3751.51  253.660   85.314   2.7299   91.178   3.1331 -5.864182 4.155557 
1 1 1    5    2   39 o   74.005   1.8935  2464.96  121.776  2465.61  156.968  2463.98  192.997   74.120   2.3850   73.889   2.9416 0.2312546 3.786987 
1 1 1    5    2   40 o   25.130   1.3133  283.067   29.273  271.611   41.773  294.119   41.032   24.624   1.9105   25.637   1.8025 -1.012482 2.626628 
1 1 1    5    2   41 o   6.2410   1.7929   3.2674   15.935   18.362   24.499  -7.8016   20.979   7.3517   2.7643   5.1303   2.2839 2.221413 3.585720 
1 1 1    5    2   42 o   36.144   1.9203  586.693   61.629   0.0000   0.0000  586.693   61.629  ?   ?    36.144   1.9203      ?      ? 
1 1 1    5    3    0 o  146.082   6.4690  9545.13  835.360  9545.13  835.360   0.0000   0.0000  146.082   6.4690  146.082   6.4690 -0.000000 0.000000 
1 1 1    5    3    1 o  159.264   4.2620 11345.05  566.446 11446.52  693.284 11141.30  982.443  160.419   4.8671  158.109   6.9978 2.309647 8.523997 
1 1 1    5    3    2 o  269.913   7.0665 32938.35  1587.41 33571.96  1943.89 31670.05  2750.27  274.254   7.9824  265.572   11.663 8.681763 14.13303 
1 1 1    5    3    3 o   84.411   2.0439  3171.72  152.770  3445.04  216.064  2898.47  216.034   88.058   2.7633   80.765   3.0124 7.292297 4.087842 
1 1 1    5    3    4 o   56.129   1.4343  1397.21   69.981  1409.88  111.166  1388.89   90.067   56.337   2.2222   55.921   1.8139 0.4157295 2.868538 
1 1 1    5    3    5 o  120.318   2.6871  6438.39  287.072  6382.77  406.227  6493.88  405.736  119.798   3.8189  120.839   3.7814 -1.040222 5.374260 
1 1 1    5    3    6 o  194.776   4.7811 16880.61  826.891   0.0000   0.0000 16880.61  826.891  ?   ?   194.776   4.7811      ?      ? 
1 1 1    5    3    7 o  176.800   7.6247 13939.80  1196.99   0.0000   0.0000 13939.80  1196.99  ?   ?   176.800   7.6247      ?      ? 
1 1 1    5    3    8 o  341.414   10.220 52436.80  3096.88 50679.89  4382.54 54189.08  4376.76  335.624   14.706  347.205   14.196 -11.58133 20.44018 
1 1 1    5    3    9 o  138.068   3.6841  8439.54  426.685  8368.75  522.610  8581.08  738.956  137.233   4.2888  138.903   5.9913 -1.670624 7.368139 
1 1 1    5    3   10 o   88.516   2.1557  3480.04  169.422  3471.22  240.759  3488.69  238.456   88.404   3.0671   88.627   3.0301 -0.2225800 4.311437 
1 1 1    5    3   11 o  326.067   6.2309 47467.20  1765.91 46816.67  2789.42 47902.31  2281.28  324.086   9.6932  328.048   7.8317 -3.962067 12.46172 
1 1 1    5    3   12 o  151.788   4.0150 10140.82  510.533 10548.41  891.371  9941.84  622.806  154.002   6.5185  149.574   4.6894 4.428802 8.029983 
1 1 1    5    3   13 f  151.373   3.0107 10143.70  398.028  9974.99  516.079 10391.38  625.313  149.837   3.8789  152.909   4.6055 -3.072235 6.021388 
1 1 1    5    3   14 o   85.917   2.0480  3278.55  156.185  3288.36  224.139  3269.29  217.757   86.041   2.9338   85.792   2.8585 0.2488785 4.096085 
1 1 1    5    3   15 o  192.216   4.1407 16439.04  706.512 16132.04  1005.03 16738.98  993.387  190.436   5.9436  193.996   5.7669 -3.560242 8.281466 
1 1 1    5    3   16 f  319.003   8.1239 45025.64  2184.38 43802.93  2678.40 47454.23  3774.76  313.063   9.6352  324.944   13.083 -11.88086 16.24784 
1 1 1    5    3   17 o  156.628   3.1590 10942.24  428.085 10764.56  684.666 11056.29  548.526  155.550   4.9570  157.705   3.9171 -2.154922 6.317911 
1 1 1    5    3   18 o  262.080   4.9859 30448.68  1138.36 31661.84  1808.40 29652.45  1465.06  266.260   7.6490  257.901   6.3976 8.358704 9.971762 
1 1 1    5    3   19 o  161.361   4.5126 11764.28  599.752 11205.83  1057.48 12029.09  728.197  158.354   7.5207  164.367   4.9894 -6.012878 9.025221 
1 1 1    5    3   20 o   66.564   1.8287  1974.66  107.773  1860.35  155.315  2080.81  149.670   64.697   2.7036   68.430   2.4632 -3.732422 3.657448 
1 1 1    5    3   21 o   86.761   1.9488  3315.65  146.845  3488.78  236.076  3206.38  187.543   88.581   3.0014   84.940   2.4866 3.641388 3.897621 
1 1 1    5    3   22 f  132.367   2.7125  7836.60  312.501  7995.49  406.010  7605.65  489.491  134.057   3.4108  130.676   4.2186 3.381317 5.424944 
1 1 1    5    3   23 o  104.098   2.8910  4859.04  233.426  4894.18  271.285  4758.85  458.107  104.909   2.9123  103.287   4.9950 1.622185 5.782000 
1 1 1    5    3   24 o   83.626   1.9233  3128.59  140.405  3219.34  184.027  3002.19  217.196   85.099   2.4354   82.152   2.9775 2.946442 3.846626 
1 1 1    5    3   25 o  102.325   1.9623  4656.21  178.263  4687.45  254.914  4626.31  249.380  102.659   2.7965  101.990   2.7537 0.6688843 3.924692 
1 1 1    5    3   26 o   92.709   2.0624  3840.81  165.383  3743.43  264.051  3903.67  212.149   91.717   3.2423   93.701   2.5498 -1.984192 4.124816 
1 1 1    5    3   27 o  114.211   2.6516  5814.19  268.882  5779.98  382.147  5847.74  378.393  113.875   3.7794  114.547   3.7203 -0.6725998 5.303199 
1 1 1    5    3   28 o   73.557   1.7940  2413.29  115.309  2441.69  150.744  2373.22  179.022   74.094   2.2912   73.019   2.7611 1.075378 3.587970 
1 1 1    5    3   29 o  143.130   2.9287  9194.58  364.584  9330.18  472.357  8994.75  573.412  144.550   3.6802  141.711   4.5570 2.838882 5.857459 
1 1 1    5    3   30 o   47.816   1.3222  1017.91   56.031  1000.26   81.409  1033.81   77.234   47.419   1.9335   48.214   1.8041 -0.7949371 2.644439 
1 1 1    5    3   31 o  157.757   4.1187 11304.25  495.274 11277.36  998.654 11313.02  570.358  156.740   7.1755  158.775   4.0456 -2.035217 8.237376 
1 1 1    5    3   32 o   30.373   1.6570  410.479   44.687   0.0000   0.0000  410.479   44.687  ?   ?    30.373   1.6570      ?      ? 
1 1 1    5    3   33 o   41.881   1.2847  780.036   47.738  810.096   69.162  752.684   65.974   42.650   1.8263   41.112   1.8073 1.537769 2.569332 
1 1 1    5    3   34 o   59.623   1.4670  1588.34   77.522  1521.23  111.447  1651.24  107.905   58.391   2.1495   60.856   1.9969 -2.464550 2.933912 
1 1 1    5    3   35 o   26.095   1.3396  304.072   30.815  307.717   41.311  299.500   46.268   26.278   1.7704   25.911   2.0110 0.3670063 2.679250 
1 1 1    5    3   36 o   70.752   1.9704  2246.04  123.503  2228.57  180.509  2261.42  169.346   70.468   2.8849   71.036   2.6848 -0.5686264 3.940865 
1 1 1    5    3   37 o   31.929   1.2858  455.331   36.407  444.736   52.459  465.177   50.569   31.566   1.8716   32.293   1.7636 -0.7268505 2.571591 
1 1 1    5    3   38 o   47.038   2.0940  1007.73   73.465  1017.36   83.933  976.170  151.902   47.713   1.9811   46.363   3.6898 1.349140 4.188018 
1 1 1    5    3   39 o   44.859   2.2003  923.906   78.731  942.695   93.416  877.836  146.279   45.847   2.2947   43.872   3.7550 1.974983 4.400688 
1 1 1    5    3   40 o   63.495   1.9570  1824.64  110.337  1823.84  155.699  1825.45  156.383   63.484   2.7621   63.507   2.7732 -0.2312851E-01 3.914062 
1 1 1    5    3   41 o   19.815   1.8556  158.025   29.369  225.238   59.157  136.042   33.832   22.243   2.9952   17.387   2.1914 4.856319 3.711221 
1 1 1    5    3   42 o   8.3155   2.1305   26.366   18.807   24.728   35.930   26.984   22.072   8.6982   3.3294   7.9328   2.6593 0.7654014 4.261033 
1 1 1    5    4    0 o  220.467   9.4849 21790.85  1848.96 21790.85  1848.96   0.0000   0.0000  220.467   9.4849  220.467   9.4849 -0.000000 0.000000 
1 1 1    5    4    1 o   53.103   2.1119  1332.41   89.966  1466.30  109.642  1056.48  157.400   57.456   2.1491   48.750   3.6362 8.706287 4.223814 
1 1 1    5    4    2 o   22.588   1.5572  230.544   28.846  237.218   34.952  216.289   51.083   23.112   1.7032   22.064   2.6074 1.047651 3.114371 
1 1 1    5    4    3 o  142.508   3.1412  9041.72  397.245  9391.90  561.203  8690.07  562.376  145.281   4.3504  139.734   4.5325 5.547089 6.282455 
1 1 1    5    4    4 f  106.883   2.4711  5081.59  234.298  4810.06  330.589  5355.62  332.110  104.009   3.5796  109.757   3.4077 -5.747635 4.942280 
1 1 1    5    4    5 o   41.709   1.5766  778.188   51.576  761.024   99.498  784.495   60.311   41.387   2.7075   42.030   1.6160 -0.6431618 3.153103 
1 1 1    5    4    6 o  271.020   11.488 32960.40  2764.68   0.0000   0.0000 32960.40  2764.68  ?   ?   271.020   11.488      ?      ? 
1 1 1    5    4    7 o  109.902   5.0811  5371.61  495.851   0.0000   0.0000  5371.61  495.851  ?   ?   109.902   5.0811      ?      ? 
1 1 1    5    4    8 o  224.877   9.5941 22560.64  1915.73 22560.64  1915.73   0.0000   0.0000  224.877   9.5941  ?   ?       ?      ? 
1 1 1    5    4    9 o   98.156   3.5036  4361.37  298.908  3410.95  429.720  5252.30  416.052   87.591   5.5251  108.721   4.3097 -21.13018 7.007154 
1 1 1    5    4   10 o  234.276   4.9583 24420.42  1031.41 24233.97  1460.17 24606.09  1457.09  233.381   7.0461  235.171   6.9778 -1.789886 9.916537 
1 1 1    5    4   11 o  264.242   6.6595 30597.64  1484.86 32759.13  2570.19 29514.79  1819.17  270.990   10.681  257.494   7.9564 13.49612 13.31901 
1 1 1    5    4   12 o  495.465   12.771 110560.80  5294.31 110620.50  6486.50 110441.70  9163.49  496.833   14.703  494.097   20.886 2.736084 25.54268 
1 1 1    5    4   13 o  230.140   4.9297 23591.97  1006.60 22661.63  1429.57 24506.81  1417.61  225.623   7.1357  234.658   6.8036 -9.034393 9.859350 
1 1 1    5    4   14 o   41.382   1.8962  882.763   57.027  1021.53   67.536  538.008  106.451   47.964   1.5857   34.799   3.4450 13.16473 3.792464 
1 1 1    5    4   15 o   30.256   2.1141  406.532   56.798  406.532   56.798   0.0000   0.0000   30.256   2.1141  ?   ?       ?      ? 
1 1 1    5    4   16 o  123.252   2.3339  6773.98  254.482  6202.52  363.845  7321.26  356.065  118.140   3.4685  128.364   3.1239 -10.22469 4.667884 
1 1 1    5    4   17 o  333.480   6.4888 50009.16  1874.63 48453.68  2973.87 51034.80  2414.84  328.871   10.184  338.089   8.0440 -9.217407 12.97752 
1 1 1    5    4   18 o  327.309   8.5161 49743.24  2097.08 45532.09  4217.59 51126.30  2417.04  316.443   15.010  338.174   8.0493 -21.73123 17.03215 
1 1 1    5    4   19 o   87.239   2.7713  3410.97  195.288  3322.29  358.665  3448.34  232.827   86.394   4.6754   88.085   2.9768 -1.690903 5.542634 
1 1 1    5    4   20 o   92.239   2.1937  3777.82  179.425  4064.84  258.552  3511.21  249.197   95.616   3.0453   88.861   3.1582 6.754524 4.387303 
1 1 1    5    4   21 f  101.688   2.2117  4635.03  195.958  4805.42  256.368  4395.60  303.910  103.971   2.7769   99.405   3.4431 4.566139 4.423399 
1 1 1    5    4   22 o  250.569   4.8678 28142.70  1061.89 28245.42  1374.55 27990.65  1672.35  251.353   6.1587  249.785   7.5401 1.568146 9.735650 
1 1 1    5    4   23 o  146.022   3.7517  9547.62  424.772  9578.41  493.145  9459.10  836.152  146.676   3.7864  145.367   6.4779 1.308777 7.503344 
1 1 1    5    4   24 o  119.201   3.3837  6375.32  337.783  6448.05  415.188  6232.94  580.909  120.313   3.8864  118.088   5.5401 2.226021 6.767331 
1 1 1    5    4   25 o   42.138   1.5240  789.122   56.989  789.789   81.983  788.498   79.275   42.154   2.1903   42.121   2.1196 0.3302383E-01 3.047944 
1 1 1    5    4   26 o   48.292   1.4534  1037.52   61.831  1045.52   82.602  1027.33   93.246   48.507   1.9178   48.077   2.1843 0.4300346 2.906715 
1 1 1    5    4   27 o   45.940   1.4395  940.723   58.159  957.999   77.490  918.437   88.010   46.429   1.8796   45.452   2.1807 0.9767075 2.878973 
1 1 1    5    4   28 o  126.815   2.3802  7173.19  267.843  6975.04  382.235  7364.36  375.431  125.082   3.4415  128.549   3.2891 -3.466423 4.760484 
1 1 1    5    4   29 o   75.441   2.3055  2511.62  134.965  2482.85  156.179  2596.46  268.212   74.686   2.3550   76.196   3.9642 -1.510277 4.611007 
1 1 1    5    4   30 o   7.6296   1.7097   24.286   12.611   30.732   21.063   20.684   15.745   8.3288   2.5812   6.9305   2.2426 1.398293 3.419317 
1 1 1    5    4   31 o   59.669   2.0512  1571.82   91.906  1624.06  191.658  1556.23  104.733   60.215   3.5846   59.124   1.9950 1.091007 4.102320 
1 1 1    5    4   32 f   47.557   1.5282  1004.51   61.841  1020.35  103.846  995.804   76.980   47.820   2.4456   47.293   1.8331 0.5270615 3.056386 
1 1 1    5    4   33 o   20.509   1.2445  185.795   22.548  214.241   33.469  162.157   30.510   21.937   1.7183   19.082   1.8007 2.854509 2.488950 
1 1 1    5    4   34 o   28.387   1.2255  360.557   30.741  337.043   44.778  381.517   42.277   27.502   1.8336   29.272   1.6265 -1.769722 2.451079 
1 1 1    5    4   35 o   97.093   1.9614  4223.10  169.075  4261.91  241.297  4185.66  236.979   97.527   2.7864   96.658   2.7611 0.8683701 3.922727 
1 1 1    5    4   36 o   71.371   1.7791  2263.81  111.669  2162.93  146.722  2402.70  172.156   69.529   2.3765   73.214   2.6482 -3.684441 3.558188 
1 1 1    5    4   37 o   66.660   2.1203  1950.47  112.446  1891.05  131.482  2112.30  216.969   65.007   2.2778   68.313   3.5769 -3.306023 4.240596 
1 1 1    5    4   38 o   47.900   1.5594  1025.13   64.418  1034.81  104.543  1019.21   81.789   48.036   2.4510   47.764   1.9285 0.2719841 3.118738 
1 1 1    5    4   39 o   46.363   2.0190  969.639   79.447  969.549  133.505  969.689   98.856   46.253   3.2507   46.473   2.3956 -0.2199173 4.038032 
1 1 1    5    4   40 f   8.4989   2.0157   18.019   19.590  -5.0985   24.470   59.285   32.693   5.7522   2.5171   11.246   3.1490 -5.493340 4.031401 
1 1 1    5    4   41 o   17.304   1.9250  135.658   29.540  126.373   41.131  145.548   42.451   16.686   2.7761   17.922   2.6675 -1.236219 3.849955 
1 1 1    5    4   42 o   53.552   1.8676  1302.30   88.762  1259.24  125.793  1345.00  125.265   52.648   2.6908   54.457   2.5906 -1.808498 3.735178 
1 1 1    5    5    0 o  249.166   10.699 27903.69  2357.11 27903.69  2357.11   0.0000   0.0000  249.166   10.699  249.166   10.699 -0.000000 0.000000 
1 1 1    5    5    1 o  352.269   9.3566 56961.53  2736.01 54152.09  4741.23 58364.18  3350.08  344.323   15.507  360.215   10.474 -15.89200 18.71317 
1 1 1    5    5    2 o   63.202   2.2201  1812.34  115.408  1878.11  140.465  1675.71  202.452   65.018   2.4330   61.387   3.7142 3.631287 4.440137 
1 1 1    5    5    3 o  122.742   3.4446  6774.65  353.197  6498.05  607.528  6915.86  434.095  120.775   5.6650  124.708   3.9202 -3.932236 6.889156 
1 1 1    5    5    4 o   99.695   2.9894  4518.08  245.288  4696.02  298.986  4151.78  428.981  102.796   3.2756   96.593   5.0016 6.202637 5.978727 
1 1 1    5    5    5 o  241.235   10.231 26048.17  2191.59 26048.17  2191.59   0.0000   0.0000  241.235   10.231  ?   ?       ?      ? 
1 1 1    5    5    7 o  262.176   5.4906 30620.29  1278.09 30953.62  1803.60 30284.08  1811.41  263.616   7.7052  260.736   7.8240 2.879852 10.98111 
1 1 1    5    5    8 o  267.565   8.0204 31977.17  1905.20 31386.11  2697.74 32565.28  2690.99  265.081   11.461  270.048   11.222 -4.967194 16.04070 
1 1 1    5    5    9 o   52.810   2.9971  1238.66  140.541   0.0000   0.0000  1238.66  140.541  ?   ?    52.810   2.9971      ?      ? 
1 1 1    5    5   10 o  405.991   12.083 74083.28  4355.66 73479.60  6163.78 74685.42  6155.89  404.315   17.169  407.666   17.006 -3.351288 24.16552 
1 1 1    5    5   11 o  414.366   10.662 77024.34  3692.35 76767.80  6404.36 77152.06  4519.00  413.179   17.456  415.553   12.247 -2.373901 21.32397 
1 1 1    5    5   12 o  360.218   10.872 58312.36  3473.69 55416.29  4922.12 61185.99  4903.02  351.190   15.784  369.245   14.954 -18.05457 21.74333 
1 1 1    5    5   14 o  383.739   9.9223 66466.05  3180.82 67229.41  3901.56 64952.98  5492.88  387.763   11.331  379.716   16.291 8.046783 19.84463 
1 1 1    5    5   15 o  257.725   6.2260 29419.07  1239.66 29199.86  1432.61 30072.44  2473.28  256.135   6.2990  259.316   10.741 -3.180695 12.45210 
1 1 1    5    5   16 o  289.204   5.6084 37191.25  1414.76 36612.71  1829.79 38051.19  2230.83  286.552   7.1914  291.855   8.6082 -5.303589 11.21686 
1 1 1    5    5   17 o  137.607   3.1291  8434.70  381.765  8107.52  547.857  8743.53  532.275  135.001   4.5703  140.213   4.2753 -5.212646 6.258241 
1 1 1    5    5   18 o   46.316   1.9833  945.016   73.047  971.753  139.598  934.935   85.719   46.755   3.3626   45.878   2.1042 0.8765717 3.966664 
1 1 1    5    5   19 o   98.162   3.0306  4345.84  241.525  4143.84  437.221  4434.55  289.746   96.451   5.1052   99.874   3.2672 -3.423370 6.061165 
1 1 1    5    5   20 o  102.889   2.2067  4710.81  198.844  4728.84  260.828  4685.78  307.259  103.138   2.8481  102.641   3.3713 0.4972687 4.413305 
1 1 1    5    5   21 o  314.292   5.9688 43916.07  1638.04 46900.53  2596.06 41941.94  2111.40  322.786   9.0576  305.798   7.7759 16.98840 11.93755 
1 1 1    5    5   22 o   69.036   1.7123  2133.21  101.711  2056.46  164.171  2181.02  129.575   68.011   2.7185   70.061   2.0829 -2.049507 3.424689 
1 1 1    5    5   23 o  108.568   3.1017  5273.22  283.698  5315.63  350.542  5192.71  482.992  109.273   3.6128  107.864   5.0429 1.409149 6.203479 
1 1 1    5    5   24 o   56.051   1.5473  1402.39   76.191  1441.49  101.467  1351.84  115.367   56.955   2.0064   55.146   2.3560 1.809071 3.094564 
1 1 1    5    5   25 o   44.381   1.7854  910.065   63.115  958.907   75.446  796.187  115.200   46.457   1.8289   42.304   3.0668 4.152920 3.570751 
1 1 1    5    5   26 o   41.109   1.7541  743.885   57.546  734.441   67.650  768.608  109.456   40.655   1.8740   41.563   2.9658 -0.9080391 3.508284 
1 1 1    5    5   27 o   78.656   1.8737  2751.52  129.023  2746.81  168.834  2758.13  200.041   78.589   2.4194   78.724   2.8617 -0.1346436 3.747417 
1 1 1    5    5   28 o   85.598   2.0185  3268.51  150.952  3295.64  197.091  3230.01  234.777   86.052   2.5794   85.144   3.1054 0.9078369 4.036910 
1 1 1    5    5   29 o   83.655   1.7589  3120.87  130.455  3014.21  187.654  3220.62  181.483   82.261   2.5691   85.048   2.4032 -2.787437 3.517872 
1 1 1    5    5   30 o   53.999   1.5324  1293.79   71.582  1316.06  115.484  1279.89   91.219   54.360   2.3925   53.638   1.9153 0.7218971 3.064716 
1 1 1    5    5   31 o  125.336   2.6025  7010.26  283.917  7209.33  451.032  6879.61  365.394  126.688   4.0095  123.983   3.3190 2.704193 5.204989 
1 1 1    5    5   32 o   65.061   1.7381  1888.85   96.676  1890.19  160.004  1888.09  121.327   65.033   2.7709   65.088   2.0993 -0.5574036E-01 3.476288 
1 1 1    5    5   33 o   33.673   2.2577  577.671   49.842  406.974  111.737  620.073   55.690   30.026   4.1910   37.321   1.6805 -7.295927 4.515397 
1 1 1    5    5   34 o   73.065   1.6374  2385.69  106.132  2336.80  152.473  2431.65  147.822   72.328   2.3741   73.803   2.2557 -1.475082 3.274855 
1 1 1    5    5   35 o   58.552   1.8553  1551.31   95.330  1384.85  140.946  1691.68  129.424   55.581   2.8559   61.523   2.3692 -5.941898 3.710690 
1 1 1    5    5   36 o   41.671   1.8669  754.750   67.490  674.458   85.150  890.425  110.686   38.807   2.4711   44.534   2.7991 -5.727642 3.733790 
1 1 1    5    5   37 o   83.497   2.6147  3057.38  187.367  2785.64  232.512  3560.64  316.425   78.541   3.3340   88.454   4.0287 -9.913628 5.229346 
1 1 1    5    5   38 o   36.056   1.3041  580.610   41.680  579.395   60.708  581.693   57.325   36.014   1.8984   36.098   1.7884 -0.8377838E-01 2.608135 
1 1 1    5    5   39 o   32.271   1.3241  467.141   37.782  445.430   55.217  486.254   51.808   31.551   1.9709   32.991   1.7686 -1.439131 2.648102 
1 1 1    5    5   40 o   81.837   1.9780  3019.74  141.344  3136.07  222.702  2941.27  182.904   83.004   3.0216   80.669   2.5535 2.334694 3.956061 
1 1 1    5    5   41 o   17.263   1.5718  135.234   23.898  124.380   35.172  144.544   32.572   16.596   2.3868   17.931   2.0458 -1.334986 3.143541 
1 1 1    5    5   42 o   25.789   1.6681  299.367   36.512  305.256   61.644  296.185   45.317   25.917   2.6787   25.662   1.9888 0.2545662 3.336279 
1 1 1    5    6    0 o  104.447   3.5464  4885.40  326.950  4753.40  466.442  5012.90  458.417  103.031   5.1275  105.863   4.9007 -0.000000 0.000000 
1 1 1    5    6    1 o   69.183   2.3671  2158.08  135.548  2040.22  236.455  2215.77  165.428   67.743   3.9310   70.624   2.6380 -2.881027 4.734106 
1 1 1    5    6    2 o  255.221   6.8032 29614.09  1440.09 27805.25  2495.41 30517.31  1763.36  248.907   11.291  261.535   7.5932 -12.62799 13.60645 
1 1 1    5    6    3 o  232.620   4.9623 24116.86  1024.96 23976.49  1447.98 24257.81  1451.05  231.939   7.0308  233.299   7.0046 -1.360107 9.924516 
1 1 1    5    6    4 o  291.280   7.5499 37932.89  1843.11 38083.63  3185.51 37857.04  2259.77  291.332   12.314  291.228   8.7387 0.1041565 15.09980 
1 1 1    5    6    5 o  195.810   8.4270 17097.63  1465.18   0.0000   0.0000 17097.63  1465.18  ?   ?   195.810   8.4270      ?      ? 
1 1 1    5    6    6 o  327.247   8.5184 48238.29  2324.49 48898.08  2847.23 46919.63  4025.20  331.061   9.6857  323.433   14.016 7.627563 17.03687 
1 1 1    5    6    7 o  433.104   9.1011 83936.88  3498.65 86553.15  4944.52 81313.57  4951.17  439.918   12.658  426.289   13.080 13.62888 18.20222 
1 1 1    5    6    8 o  504.428   14.012 117388.90  5835.62 122110.90  7141.84 107902.70 10122.62  521.716   15.417  487.140   23.402 34.57642 28.02375 
1 1 1    5    6    9 o  385.429   8.1257 66329.02  2780.58 67545.84  3933.85 65114.08  3930.81  388.981   11.390  381.877   11.592 7.103790 16.25130 
1 1 1    5    6   10 o  229.268   5.8766 23305.52  1127.09 23699.36  1962.56 23111.70  1376.76  230.598   9.5848  227.938   6.8023 2.659851 11.75326 
1 1 1    5    6   11 o  418.354   11.300 80331.37  3903.53 73700.12  6771.89 83631.20  4777.03  404.199   18.868  432.509   12.439 -28.31030 22.59934 
1 1 1    5    6   12 o  329.289   13.843 48638.92  4047.52   0.0000   0.0000 48638.92  4047.52  ?   ?   329.289   13.843      ?      ? 
1 1 1    5    6   13 o  217.614   6.6833 21157.91  1289.58 20060.91  1835.48 22227.29  1812.23  212.002   9.7505  223.227   9.1428 -11.22533 13.36650 
1 1 1    5    6   14 o  234.383   6.1652 24687.53  1206.87 25079.49  1481.13 23913.11  2081.90  237.347   7.0279  231.419   10.132 5.928055 12.33042 
1 1 1    5    6   15 o  293.293   6.0753 38424.16  1580.99 40294.50  2243.60 36579.40  2228.20  300.419   8.4107  286.166   8.7690 14.25360 12.15055 
1 1 1    5    6   16 o  154.180   3.3435 10567.73  457.560 10978.92  655.528 10177.06  638.965  157.105   4.6991  151.256   4.7575 5.849548 6.686975 
1 1 1    5    6   17 f  195.368   5.9522 17065.10  1032.36 17334.85  1477.76 16807.95  1442.82  196.870   8.4535  193.867   8.3816 3.002914 11.90432 
1 1 1    5    6   18 o  201.944   6.0872 18252.15  1091.02 19052.99  1560.19 17485.79  1526.24  206.295   8.5173  197.593   8.6989 8.701874 12.17440 
1 1 1    5    6   19 o   30.714   1.8605  409.405   44.494  439.743   88.815  399.240   51.410   31.449   3.1805   29.979   1.9313 1.469349 3.720955 
1 1 1    5    6   20 o   86.370   2.1147  3315.91  162.141  3351.62  232.396  3282.04  226.327   86.822   3.0145   85.918   2.9666 0.9039917 4.229426 
1 1 1    5    6   21 o  188.446   5.7683 15961.75  964.294 16759.82  1364.12 15164.62  1363.32  193.212   7.9512  183.680   8.3589 9.531982 11.53660 
1 1 1    5    6   22 o  205.904   5.1549 19172.31  816.468 19339.11  945.637 18683.81  1618.34  208.196   5.1152  203.611   8.9512 4.585159 10.30971 
1 1 1    5    6   23 o  105.039   3.0138  5077.41  241.917  5243.53  280.999  4601.72  475.515  108.576   2.9146  101.502   5.2760 7.074158 6.027549 
1 1 1    5    6   24 f   64.294   2.0598  1836.86  103.912  1834.61  121.261  1843.09  201.604   64.249   2.1255   64.338   3.5289 -0.8923340E-01 4.119613 
1 1 1    5    6   25 o   57.851   2.0727  1487.25  106.472  1487.25  106.472   0.0000   0.0000   57.851   2.0727  ?   ?       ?      ? 
1 1 1    5    6   26 f  126.126   2.6487  7094.50  291.638  7121.32  379.643  7055.90  455.526  126.460   3.3809  125.792   4.0783 0.6678162 5.297456 
1 1 1    5    6   27 o   54.917   1.4058  1341.18   68.367  1332.98  100.285  1348.29   93.447   54.758   2.0625   55.077   1.9108 -0.3186417 2.811617 
1 1 1    5    6   28 f   70.891   1.7749  2256.20  109.736  2351.97  144.127  2124.11  169.267   72.715   2.2322   69.068   2.7600 3.647118 3.549735 
1 1 1    5    6   29 o   85.357   2.1512  3250.21  163.026  3258.87  232.260  3241.79  228.885   85.467   3.0605   85.247   3.0238 0.2192688 4.302318 
1 1 1    5    6   30 o   7.0708   1.5852   23.045   11.894  -0.5970   23.272   31.404   13.837   5.9045   2.5181   8.2370   1.9263 -2.332510 3.170386 
1 1 1    5    6   31 o   46.302   1.3128  955.291   53.670  944.806   80.033  963.859   72.349   46.064   1.9567   46.540   1.7507 -0.4756088 2.625595 
1 1 1    5    6   32 o   85.013   2.0071  3209.81  147.168  3323.73  240.257  3141.40  186.186   86.144   3.1410   83.882   2.4997 2.261269 4.014287 
1 1 1    5    6   33 o   92.971   2.9304  4024.35  199.760  3681.99  416.377  4126.71  227.672   89.868   5.2179   96.073   2.6688 -6.205093 5.860806 
1 1 1    5    6   34 o   67.315   1.7627  2029.33  102.372  2008.94  165.172  2042.04  130.449   66.985   2.7770   67.645   2.1718 -0.6599579 3.525410 
1 1 1    5    6   35 o   74.745   2.4533  2493.26  156.163  2438.00  194.069  2594.77  263.031   73.722   2.9646   75.768   3.9096 -2.046280 4.906544 
1 1 1    5    6   36 o   38.015   1.8221  624.950   54.363  600.310   62.916  697.542  107.991   36.670   1.9322   39.361   3.0899 -2.690334 3.644294 
1 1 1    5    6   37 o   47.510   1.9981  1056.63   73.636  1106.47   86.594  926.468  139.935   49.771   1.9594   45.248   3.4829 4.522495 3.996226 
1 1 1    5    6   38 o   16.354   2.0538  116.211   26.936  106.582   31.967  139.784   50.017   15.420   2.3347   17.287   3.3796 -1.867234 4.107592 
1 1 1    5    6   39 o   25.269   1.6929  289.163   37.562  336.717   52.962  241.036   53.279   27.402   2.1767   23.136   2.5935 4.266066 3.385838 
1 1 1    5    6   40 o   51.520   2.1863  1178.03   93.504  1122.35  112.530  1302.19  168.059   49.825   2.5435   53.214   3.5567 -3.388962 4.372580 
1 1 1    5    6   41 o   46.619   1.6019  974.247   65.539  942.255   85.765  1019.15  101.611   45.753   2.1111   47.486   2.4099 -1.732254 3.203751 
1 1 1    5    6   42 f   18.689   1.8141  160.044   29.325  166.035   37.888  151.092   46.314   19.179   2.2247   18.198   2.8662 0.9815178 3.628278 
1 1 1    5    7    0 o   24.876   2.1265  286.892   44.899  283.889   66.431  289.417   60.921   24.691   3.1740   25.060   2.8308 -0.000000 0.000000 
1 1 1    5    7    1 o  311.365   6.5300 43289.06  1805.18 44051.20  2552.72 42526.71  2553.09  314.122   9.1521  308.608   9.3170 5.514282 13.06010 
1 1 1    5    7    2 o  350.041   10.402 54774.88  3233.06   0.0000   0.0000 54774.88  3233.06  ?   ?   350.041   10.402      ?      ? 
1 1 1    5    7    3 f  207.362   5.9843 19130.75  1101.85   0.0000   0.0000 19130.75  1101.85  ?   ?   207.362   5.9843      ?      ? 
1 1 1    5    7    4 o  129.159   5.8381  7419.83  669.548   0.0000   0.0000  7419.83  669.548  ?   ?   129.159   5.8381      ?      ? 
1 1 1    5    7    5 o  311.231   7.8282 42177.80  2061.43 46778.10  3572.63 39881.78  2523.97  323.395   12.441  299.067   9.5045 24.32809 15.65645 
1 1 1    5    7    6 o  198.027   4.2616 17439.14  749.275 17140.07  1058.52 17739.47  1060.75  196.322   6.0722  199.731   5.9811 -3.408173 8.523226 
1 1 1    5    7    7 o  430.954   9.0134 83042.04  3449.09 82880.82  4876.25 83203.44  4879.24  430.534   12.755  431.375   12.738 -0.8411560 18.02679 
1 1 1    5    7    8 o  364.061   7.6146 59136.88  2461.29 60086.22  3480.58 58187.31  3480.99  366.998   10.681  361.124   10.856 5.874359 15.22916 
1 1 1    5    7    9 o   44.945   1.7875  848.962   68.646  733.274   84.252  1077.43  118.398   40.636   2.3350   49.255   2.7071 -8.619354 3.575049 
1 1 1    5    7   10 o  366.964   15.443 60416.78  5031.86   0.0000   0.0000 60416.78  5031.86  ?   ?   366.964   15.443      ?      ? 
1 1 1    5    7   11 o  354.813   10.566 56549.78  3328.88 56717.66  4721.87 56383.90  4693.74  355.331   14.966  354.296   14.920 1.034424 21.13235 
1 1 1    5    7   12 o  216.829   6.5306 20970.26  1257.24 21220.43  1792.35 20727.95  1764.00  218.099   9.2551  215.558   9.2161 2.541275 13.06119 
1 1 1    5    7   13 o  113.154   5.3734  5693.53  539.895  5693.53  539.895   0.0000   0.0000  113.154   5.3734  ?   ?       ?      ? 
1 1 1    5    7   14 o  327.369   9.8055 48212.59  2850.28 48516.94  4038.27 47910.45  4023.56  328.404   13.848  326.333   13.886 2.070557 19.61097 
1 1 1    5    7   15 o  220.489   5.5161 21340.24  1021.40 22773.81  1784.12 20641.31  1245.75  225.739   8.9008  215.239   6.5181 10.50009 11.03228 
1 1 1    5    7   16 o  156.215   4.1484 10785.36  539.361 11113.09  951.561 10630.23  654.688  157.863   6.7885  154.568   4.7701 3.294800 8.296837 
1 1 1    5    7   17 o  178.389   7.6793 14221.84  1216.39   0.0000   0.0000 14221.84  1216.39  ?   ?   178.389   7.6793      ?      ? 
1 1 1    5    7   18 o  178.026   4.6841 14000.51  696.818 14580.83  1222.58 13721.28  848.045  180.573   7.6250  175.478   5.4427 5.094818 9.368201 
1 1 1    5    7   19 o  168.247   4.3962 12480.08  618.280 13132.45  1086.58 12167.73  751.867  171.291   7.1440  165.204   5.1255 6.087677 8.792460 
1 1 1    5    7   20 o  177.150   3.8891 14006.02  611.539 13877.15  874.121 14129.56  855.862  176.338   5.5826  177.962   5.4162 -1.623520 7.778219 
1 1 1    5    7   21 o   90.433   2.7648  3744.96  210.822  4015.42  265.648  3284.80  346.505   95.014   3.1487   85.851   4.5455 9.163086 5.529520 
1 1 1    5    7   22 o   44.885   2.2049  940.328   75.987  807.288  146.135  989.629   88.960   42.579   3.8652   47.192   2.1230 -4.612629 4.409864 
1 1 1    5    7   23 o   57.021   2.2399  1502.98  107.309  1654.43  135.964  1252.80  174.749   61.002   2.5101   53.040   3.7104 7.961845 4.479725 
1 1 1    5    7   24 o   81.385   2.5451  2945.03  183.924  2945.03  183.924   0.0000   0.0000   81.385   2.5451  ?   ?       ?      ? 
1 1 1    5    7   25 o  151.787   4.0438 10420.66  471.945 10540.02  546.794 10071.98  934.525  153.798   4.0040  149.777   7.0268 4.020538 8.087529 
1 1 1    5    7   26 o  183.998   4.5605 15009.97  652.839 14801.58  756.359 15618.81  1292.81  182.030   4.6795  185.966   7.8292 -3.936035 9.121085 
1 1 1    5    7   27 o   73.753   1.8249  2414.36  118.181  2380.42  155.416  2460.89  181.974   73.152   2.3927   74.355   2.7562 -1.202538 3.649897 
1 1 1    5    7   28 o   49.958   1.6623  1108.50   73.663  1176.65  106.769  1046.60  101.761   51.421   2.3384   48.495   2.3632 2.926105 3.324606 
1 1 1    5    7   29 o  127.027   2.8926  7226.27  326.196  7442.59  464.128  7015.13  458.544  128.915   4.0546  125.139   4.1267 3.776115 5.785264 
1 1 1    5    7   30 o   88.611   2.0552  3511.96  159.144  3545.44  207.988  3464.68  247.181   89.165   2.6270   88.056   3.1613 1.108727 4.110358 
1 1 1    5    7   31 o   83.857   1.9929  3152.96  145.919  3205.64  190.719  3078.58  226.614   84.755   2.5342   82.959   3.0764 1.796967 3.985761 
1 1 1    5    7   32 o  106.905   3.2339  5166.23  284.852  5186.85  507.925  5156.77  344.048  106.681   5.3620  107.128   3.6168 -0.4477234 6.467832 
1 1 1    5    7   33 o   76.715   2.5910  2621.07  162.960  2724.48  295.916  2576.06  195.230   77.591   4.2951   75.840   2.8991 1.750969 5.181940 
1 1 1    5    7   34 o   47.530   3.7110  1018.76  156.620  1018.76  156.620   0.0000   0.0000   47.530   3.7110  ?   ?       ?      ? 
1 1 1    5    7   35 o   85.599   2.5958  3280.09  197.302  3280.09  197.302   0.0000   0.0000   85.599   2.5958  ?   ?       ?      ? 
1 1 1    5    7   36 o   30.777   1.4403  427.305   38.714  449.462   51.174  397.653   59.199   31.739   1.8158   29.815   2.2361 1.923389 2.880525 
1 1 1    5    7   37 o  104.119   3.0765  4846.08  271.943  4579.50  334.547  5365.31  466.899  100.402   3.7526  107.835   4.8761 -7.433388 6.152940 
1 1 1    5    7   38 o   56.087   2.1492  1406.72  102.357  1373.94  126.726  1468.24  173.606   55.288   2.5813   56.886   3.4369 -1.597889 4.298351 
1 1 1    5    7   39 o   39.506   1.7304  706.607   60.275  657.616   88.656  748.716   82.194   38.188   2.6146   40.825   2.2674 -2.637733 3.460808 
1 1 1    5    7   40 o   67.599   2.9343  2126.90  175.723  1951.29  246.666  2307.85  250.397   64.653   4.2967   70.545   3.9974 -5.891853 5.868628 
1 1 1    5    7   41 o   44.929   1.7805  913.800   70.914  915.542  103.329  912.249   97.500   44.945   2.5892   44.914   2.4448 0.3115082E-01 3.560990 
1 1 1    5    8    0 f  100.457   3.4740  4512.74  308.107  4645.46  441.435  4386.67  430.239  101.908   4.9042   99.006   4.9217 -0.000000 0.000000 
1 1 1    5    8    1 o  238.646   6.1345 25128.26  1232.27 26162.55  2130.64 24608.40  1510.53  242.165   9.9086  235.128   7.2350 7.037796 12.26892 
1 1 1    5    8    2 o  260.344   7.8055 30270.06  1803.78 29259.31  2544.20 31291.56  2557.71  255.952   11.195  264.736   10.881 -8.783127 15.61108 
1 1 1    5    8    3 o  158.759   7.0667 11215.70  996.188 11215.70  996.188   0.0000   0.0000  158.759   7.0667  ?   ?       ?      ? 
1 1 1    5    8    4 o  259.835   11.073 30138.68  2554.78 30138.68  2554.78   0.0000   0.0000  259.835   11.073  ?   ?       ?      ? 
1 1 1    5    8    5 o   85.120   2.1826  3218.06  164.966  3206.06  233.127  3230.11  233.469   84.960   3.0902   85.279   3.0832 -0.3181763 4.365283 
1 1 1    5    8    6 o  187.865   4.0843 15692.98  681.212 15371.74  963.055 16014.66  963.703  185.938   5.8331  189.792   5.7185 -3.853943 8.168603 
1 1 1    5    8    7 o  142.872   3.2134  9073.36  407.503  8794.24  577.107  9350.92  575.489  140.678   4.6200  145.067   4.4677 -4.388412 6.426894 
1 1 1    5    8    8 o  259.464   6.9436 30616.71  1492.67 31792.79  1829.66 28276.25  2581.08  267.266   7.7098  251.661   11.550 15.60463 13.88718 
1 1 1    5    8    9 o  338.419   8.5388 50297.42  2439.27 48435.27  2989.07 54009.90  4220.47  329.520   10.216  347.319   13.685 -17.79938 17.07754 
1 1 1    5    8   10 o  236.746   7.1305 24951.01  1498.96 24951.01  1498.96   0.0000   0.0000  236.746   7.1305  ?   ?       ?      ? 
1 1 1    5    8   11 o   93.701   2.7390  3888.34  218.602  3855.85  272.434  3947.09  366.303   93.164   3.2933   94.238   4.3775 -1.073746 5.477986 
1 1 1    5    8   12 o  189.149   5.6944 15912.22  956.395   0.0000   0.0000 15912.22  956.395  ?   ?   189.149   5.6944      ?      ? 
1 1 1    5    8   13 o  249.068   10.664 27740.04  2358.36 27740.04  2358.36   0.0000   0.0000  249.068   10.664  ?   ?       ?      ? 
1 1 1    5    8   14 o  200.085   6.1524 17891.40  1092.76 17529.55  1552.23 18246.95  1538.66  198.060   8.8262  202.109   8.5737 -4.049057 12.30490 
1 1 1    5    8   15 o  115.098   3.6418  5888.60  372.191   0.0000   0.0000  5888.60  372.191  ?   ?   115.098   3.6418      ?      ? 
1 1 1    5    8   16 o  224.798   9.5748 22657.59  1911.20   0.0000   0.0000 22657.59  1911.20  ?   ?   224.798   9.5748      ?      ? 
1 1 1    5    8   17 f  283.921   7.2418 35848.63  1724.31 37383.16  3002.65 35093.57  2106.24  287.865   11.747  279.977   8.4722 7.887024 14.48357 
1 1 1    5    8   18 f  210.630   5.4416 19591.48  960.894 20722.27  1680.39 19042.08  1171.29  214.794   8.8106  206.467   6.3889 8.326416 10.88323 
1 1 1    5    8   19 o   35.135   1.5152  542.029   46.630  586.375   73.276  511.850   60.449   36.327   2.2717   33.943   2.0056 2.383762 3.030354 
1 1 1    5    8   20 o  167.152   3.6194 12454.93  536.867 13089.54  768.385 11849.65  750.422  171.319   5.0511  162.984   5.1853 8.335571 7.238880 
1 1 1    5    8   21 o   77.465   2.4606  2689.01  163.713  2747.08  207.982  2594.42  265.437   78.595   2.9802   76.334   3.9162 2.261353 4.921160 
1 1 1    5    8   22 o   88.100   3.1807  3467.75  247.508  3389.71  367.104  3532.78  335.135   87.168   4.7429   89.032   4.2393 -1.863609 6.361349 
1 1 1    5    8   23 o  112.842   3.8664  5672.47  387.397  5672.47  387.397   0.0000   0.0000  112.842   3.8664  ?   ?       ?      ? 
1 1 1    5    8   24 o  142.387   3.9150  8974.99  472.531  8779.05  583.752  9347.41  804.775  140.287   4.6862  144.487   6.2728 -4.199997 7.829987 
1 1 1    5    8   25 o  143.773   3.9926  9267.12  483.854  9303.62  597.701  9197.72  824.163  144.366   4.6627  143.180   6.4826 1.186462 7.985233 
1 1 1    5    8   26 o  154.305   3.4315 10637.39  469.945 11098.11  673.888 10201.22  655.691  157.563   4.8167  151.046   4.8888 6.516403 6.863026 
1 1 1    5    8   27 o   74.879   2.6762  2572.83  160.299  2336.94  293.472  2673.14  191.369   72.273   4.5730   77.484   2.7815 -5.211174 5.352475 
1 1 1    5    8   28 o  156.585   4.2466 10931.06  554.568 11521.65  978.249 10651.38  673.193  159.206   6.9200  153.963   4.9242 5.242615 8.493176 
1 1 1    5    8   29 o   37.738   1.6513  636.227   54.576  621.393   83.921  647.098   71.843   37.346   2.5307   38.131   2.1219 -0.7843399 3.302552 
1 1 1    5    8   30 f   8.7720   1.8975   35.068   18.517  -6.1663   33.080   53.885   22.346   6.7595   2.9431   10.784   2.3958 -4.024948 3.794973 
1 1 1    5    8   31 o   51.762   2.1948  1191.73   91.207  1217.17  171.113  1181.64  107.797   52.056   3.7019   51.468   2.3588 0.5883522 4.389531 
1 1 1    5    8   32 o   60.762   2.4789  1719.89  119.222  1517.60  219.945  1804.06  141.872   57.968   4.2731   63.556   2.5140 -5.588142 4.957758 
1 1 1    5    8   33 o   30.428   1.9496  414.147   51.876  412.698   67.687  416.209   80.759   30.385   2.5088   30.471   2.9849 -0.8586884E-01 3.899162 
1 1 1    5    8   34 o   7.6781   2.0504   13.885   22.177 -52.4629   43.429   37.289   25.794   6.1987   2.9394   9.1576   2.8594 -2.958934 4.100770 
1 1 1    5    8   35 o   19.175   1.7519  162.621   29.553  178.930   45.702  150.901   38.742   19.985   2.5754   18.366   2.3757 1.619692 3.503781 
1 1 1    5    8   36 o   26.451   1.6822  315.200   39.092  298.591   58.831  328.331   52.310   25.804   2.5676   27.097   2.1741 -1.292686 3.364404 
1 1 1    5    8   37 o   28.506   2.3887  374.493   59.286  308.058   86.916  432.299   81.074   26.034   3.7599   30.979   2.9474 -4.945177 4.777453 
1 1 1    5    8   38 o   17.374   2.6983  143.590   40.433  132.478   59.293  153.247   55.279   16.689   4.0437   18.059   3.5738 -1.370256 5.396656 
1 1 1    5    8   39 o   16.560   2.1196  122.447   30.111  151.068   48.077  103.974   38.624   18.244   2.9678   14.876   3.0270 3.367723 4.239154 
1 1 1    5    8   40 o   67.308   2.0301  2058.12  121.203  2056.87  175.435  2059.26  167.643   67.252   2.9378   67.363   2.8027 -0.1109695 4.060283 
1 1 1    5    8   41 o   45.093   2.4387  919.654   97.644   0.0000   0.0000  919.654   97.644  ?   ?    45.093   2.4387      ?      ? 
1 1 1    5    9    0 o  161.789   7.2034 11703.33  1030.16   0.0000   0.0000 11703.33  1030.16  161.789   7.2034  161.789   7.2034 -0.000000 0.000000 
1 1 1    5    9    1 o  156.711   4.1738 10707.18  553.112 11607.24  955.619 10253.74  678.275  161.534   6.6625  151.888   5.0292 9.646347 8.347539 
1 1 1    5    9    2 o  343.201   7.2104 52534.06  2197.18 51863.81  3107.88 53203.81  3106.70  341.002   10.264  345.400   10.130 -4.397766 14.42083 
1 1 1    5    9    3 o  230.272   6.9396 23678.43  1414.66 25885.13  2006.08 21495.56  1995.22  241.004   9.3743  219.541   10.235 21.46298 13.87929 
1 1 1    5    9    4 o  286.977   6.0707 36679.01  1546.87 37046.75  2188.11 36311.61  2187.09  288.419   8.5440  285.535   8.6263 2.884552 12.14131 
1 1 1    5    9    5 o  205.274   5.3793 18590.24  927.247 19251.61  1609.29 18261.55  1134.50  207.905   8.7173  202.642   6.3050 5.263031 10.75851 
1 1 1    5    9    6 o  128.914   3.6963  7462.02  395.387  7172.87  689.605  7603.62  482.586  127.007   6.1149  130.820   4.1545 -3.813156 7.392638 
1 1 1    5    9    7 o   76.663   2.4142  2527.40  158.222  2324.81  195.405  2913.10  269.625   72.348   3.0417   80.978   3.7498 -8.629677 4.828362 
1 1 1    5    9    8 o  300.346   8.9827 40363.36  2395.57 40652.71  3392.28 40075.52  3383.45  301.425   12.674  299.267   12.733 2.158112 17.96546 
1 1 1    5    9    9 o  130.079   4.2309  7519.62  488.680  7519.62  488.680   0.0000   0.0000  130.079   4.2309  ?   ?       ?      ? 
1 1 1    5    9   10 o   91.461   3.2658  3716.07  265.218  3716.07  265.218   0.0000   0.0000   91.461   3.2658  ?   ?       ?      ? 
1 1 1    5    9   11 o  241.011   7.2734 25937.23  1556.51 26125.31  2205.43 25750.58  2197.06  241.884   10.268  240.138   10.304 1.745728 14.54672 
1 1 1    5    9   12 o  268.505   8.0636 32138.79  1922.49 32138.79  1922.49   0.0000   0.0000  268.505   8.0636  ?   ?       ?      ? 
1 1 1    5    9   13 o  101.339   3.3867  4563.77  304.746   0.0000   0.0000  4563.77  304.746  ?   ?   101.339   3.3867      ?      ? 
1 1 1    5    9   14 o  164.291   4.9896 12009.67  727.890   0.0000   0.0000 12009.67  727.890  ?   ?   164.291   4.9896      ?      ? 
1 1 1    5    9   15 o  237.787   5.9770 24888.70  1194.63 26528.60  2081.94 24083.70  1458.66  243.271   9.6382  232.304   7.0715 10.96686 11.95410 
1 1 1    5    9   16 o  189.193   4.9447 15891.79  780.701 16243.30  1367.19 15721.72  950.993  190.559   8.0801  187.828   5.7021 2.731628 9.889442 
1 1 1    5    9   17 o   94.282   2.7239  3825.83  213.205  4314.22  385.526  3610.66  255.897   98.446   4.4103   90.118   3.1979 8.327515 5.447743 
1 1 1    5    9   18 o  106.349   2.4828  5019.24  234.108  5415.97  339.764  4660.63  323.027  110.343   3.4678  102.354   3.5542 7.988197 4.965685 
1 1 1    5    9   19 f   29.934   1.4322  397.898   38.046  403.568   54.908  392.662   52.765   30.139   2.0518   29.729   1.9988 0.4094772 2.864450 
1 1 1    5    9   20 o  110.710   2.5715  5446.49  252.585  5684.98  366.118  5229.88  348.920  113.018   3.6483  108.402   3.6250 4.616364 5.142979 
1 1 1    5    9   21 o   51.991   2.0084  1177.27   91.730  1027.48  119.720  1390.24  142.749   48.069   2.8049   55.912   2.8753 -7.843304 4.016796 
1 1 1    5    9   22 f   93.394   2.8056  3932.71  223.306  4061.81  281.577  3713.89  366.585   95.533   3.3194   91.255   4.5241 4.278023 5.611218 
1 1 1    5    9   23 o  159.263   7.2440 11396.76  1024.41 11396.76  1024.41   0.0000   0.0000  159.263   7.2440  ?   ?       ?      ? 
1 1 1    5    9   24 o   63.067   2.4178  1861.66  126.555  2085.66  159.492  1480.84  207.952   68.487   2.6227   57.646   4.0626 10.84090 4.835646 
1 1 1    5    9   25 f  207.128   5.5019 19190.28  963.709 18796.69  1188.18 19947.02  1647.55  204.553   6.5417  209.703   8.8481 -5.150391 11.00373 
1 1 1    5    9   26 o  157.378   4.3219 11098.08  564.212 11224.09  996.237 11038.58  684.583  157.695   7.1147  157.061   4.9088 0.6344299 8.643817 
1 1 1    5    9   27 o  190.783   6.0140 16629.61  1018.53 16635.16  1456.99 16624.30  1424.42  190.752   8.6020  190.814   8.4070 -0.6132507E-01 12.02802 
1 1 1    5    9   28 o  132.252   3.0932  7854.44  362.639  7582.65  522.074  8107.84  504.095  129.992   4.5230  134.511   4.2206 -4.518661 6.186350 
1 1 1    5    9   29 o   71.449   2.5227  2294.81  145.721  2255.97  267.626  2311.17  173.734   70.904   4.2508   71.993   2.7178 -1.088348 5.045333 
1 1 1    5    9   30 o   94.754   3.0474  4100.97  234.919  3894.02  422.452  4193.61  282.651   92.721   5.1312   96.788   3.2889 -4.067230 6.094704 
1 1 1    5    9   31 o   65.091   1.8989  1881.06  109.388  2089.68  162.057  1706.45  148.258   68.387   2.6687   61.794   2.7020 6.593067 3.797761 
1 1 1    5    9   32 o   24.076   1.9527  254.202   41.326  215.614   54.372  306.985   63.591   21.953   2.7893   26.199   2.7335 -4.245749 3.905398 
1 1 1    5    9   33 o   34.147   2.1157  520.202   64.148  520.202   64.148   0.0000   0.0000   34.147   2.1157  ?   ?       ?      ? 
1 1 1    5    9   34 o   41.539   1.6755  766.480   61.465  814.233   92.865  729.252   81.995   42.674   2.4508   40.404   2.2855 2.269764 3.351066 
1 1 1    5    9   35 o   97.597   2.5141  4323.98  216.981  3995.48  312.453  4629.95  301.552   93.904   3.7473  101.289   3.3528 -7.385002 5.028283 
1 1 1    5    9   36 o   31.561   2.0031  453.164   47.620  437.361   97.040  458.177   54.653   31.089   3.5153   32.033   1.9215 -0.9441452 4.006200 
1 1 1    5    9   37 o   71.730   2.0645  2320.74  131.240  2263.22  190.093  2373.12  181.414   70.842   3.0219   72.617   2.8135 -1.774536 4.128919 
1 1 1    5    9   38 f   15.362   2.3115   98.197   30.995   59.510   38.566  168.763   52.086   11.407   3.4857   19.316   3.0368 -7.908818 4.623025 
1 1 1    5    9   39 o   48.489   2.1342  1086.57   86.188  1120.66  106.094  1020.42  147.804   49.845   2.3971   47.132   3.5317 2.712666 4.268335 
1 1 1    5    9   40 o   40.540   1.7716  743.260   63.559  745.953   93.836  740.977   86.396   40.578   2.6043   40.503   2.4023 0.7505798E-01 3.543108 
1 1 1    5    9   41 o   40.131   3.6193  745.767  128.973   0.0000   0.0000  745.767  128.973  ?   ?    40.131   3.6193      ?      ? 
1 1 1    5   10    0 o   78.244   4.2252  2742.73  291.595   0.0000   0.0000  2742.73  291.595   78.244   4.2252   78.244   4.2252 -0.000000 0.000000 
1 1 1    5   10    1 o  242.898   6.5060 26759.60  1310.61 27676.64  1605.98 24931.09  2267.74  249.403   7.2519  236.393   10.804 13.00989 13.01196 
1 1 1    5   10    2 o  172.536   5.5182 13343.87  837.161 11250.71  1187.49 15412.09  1180.39  158.954   8.4134  186.119   7.1425 -27.16518 11.03637 
1 1 1    5   10    3 o  583.292   15.372 155956.00  7445.70 148426.59 12898.82 159718.50  9118.20  570.493   25.463  596.092   17.227 -25.59894 30.74331 
1 1 1    5   10    4 o  187.463   4.0760 15627.42  678.316 15262.27  960.766 15990.32  957.808  185.275   5.8400  189.650   5.6878 -4.374649 8.152079 
1 1 1    5   10    5 o  154.377   3.4484 10601.58  472.187 10077.70  669.980 11118.62  665.588  150.579   5.0108  158.174   4.7390 -7.594727 6.896851 
1 1 1    5   10    6 o  199.104   8.6643 17663.86  1531.79 17663.86  1531.79   0.0000   0.0000  199.104   8.6643  ?   ?       ?      ? 
1 1 1    5   10    7 o  167.077   7.4170 12429.64  1100.34 12429.64  1100.34   0.0000   0.0000  167.077   7.4170  ?   ?       ?      ? 
1 1 1    5   10    8 o  195.766   8.5359 17084.45  1483.79 17084.45  1483.79   0.0000   0.0000  195.766   8.5359  ?   ?       ?      ? 
1 1 1    5   10    9 o  296.054   8.8522 39083.73  2327.07 39083.73  2327.07   0.0000   0.0000  296.054   8.8522  ?   ?       ?      ? 
1 1 1    5   10   10 f  111.891   5.3375  5567.08  530.293  5567.08  530.293   0.0000   0.0000  111.891   5.3375  ?   ?       ?      ? 
1 1 1    5   10   11 o  370.439   9.5734 61609.04  2970.75 61470.58  3641.15 61884.73  5137.77  370.568   11.066  370.309   15.625 0.2593689 19.14680 
1 1 1    5   10   12 o   37.134   1.7215  604.574   56.364  521.362   75.242  710.977   85.083   34.259   2.4734   40.008   2.3950 -5.748432 3.442935 
1 1 1    5   10   13 o  119.211   3.4862  6385.42  342.467  6153.11  605.414  6494.73  415.298  117.552   5.8001  120.870   3.8695 -3.318108 6.972443 
1 1 1    5   10   14 o   43.066   2.2484  848.664   83.392  689.564  126.492  970.974  110.907   39.384   3.6171   46.748   2.6718 -7.364639 4.496894 
1 1 1    5   10   15 o  228.826   4.3599 23192.41  871.558 22513.14  1127.82 24199.48  1373.24  224.774   5.6508  232.878   6.6410 -8.104187 8.719766 
1 1 1    5   10   16 f  115.567   3.2387  5863.61  320.606  5647.07  400.043  6252.41  536.052  112.663   3.9989  118.471   5.0958 -5.807854 6.477494 
1 1 1    5   10   17 o   98.527   2.3924  4315.52  209.044  4361.27  303.911  4274.43  287.997   99.018   3.4566   98.035   3.3084 0.9829407 4.784712 
1 1 1    5   10   18 o  153.299   4.5810 10521.94  616.767 12617.58  890.067  8586.17  855.443  168.087   5.9635  138.512   6.9554 29.57495 9.161926 
1 1 1    5   10   19 o  129.565   2.9864  7485.53  343.110  7283.71  494.089  7673.50  476.832  127.863   4.3519  131.266   4.0910 -3.403175 5.972830 
1 1 1    5   10   20 o  153.210   4.1469 10443.15  539.098 10332.19  668.516 10649.49  911.629  152.196   4.9468  154.224   6.6570 -2.028030 8.293768 
1 1 1    5   10   21 o  142.916   3.8977  8968.97  476.101  8567.83  591.433  9707.50  802.489  138.568   4.8068  147.264   6.1370 -8.695602 7.795395 
1 1 1    5   10   22 o  132.847   6.2234  7905.61  734.112  7905.61  734.112   0.0000   0.0000  132.847   6.2234  ?   ?       ?      ? 
1 1 1    5   10   23 o  154.561   7.0602 10720.14  968.948 10720.14  968.948   0.0000   0.0000  154.561   7.0602  ?   ?       ?      ? 
1 1 1    5   10   24 o   66.453   2.4827  2064.30  136.933  2299.90  172.211  1659.23  225.807   71.908   2.6971   60.999   4.1690 10.90929 4.965394 
1 1 1    5   10   25 f  116.658   4.4819  6078.26  464.264   0.0000   0.0000  6078.26  464.264  ?   ?   116.658   4.4819      ?      ? 
1 1 1    5   10   26 f   81.249   2.7250  2977.31  179.062  2872.21  327.164  3022.26  213.953   80.122   4.5986   82.377   2.9250 -2.255501 5.450063 
1 1 1    5   10   27 o   51.015   2.1937  1162.97   88.696  1156.31  168.902  1165.52  104.224   50.859   3.7401   51.171   2.2938 -0.3112183 4.387450 
1 1 1    5   10   28 o   75.679   2.5838  2562.90  158.723  2556.76  290.619  2565.51  189.479   75.504   4.3348   75.855   2.8132 -0.3503952 5.167616 
1 1 1    5   10   29 o  118.850   2.8353  6346.46  298.798  6224.93  431.628  6458.30  414.048  117.717   4.1294  119.983   3.8864 -2.266350 5.670623 
1 1 1    5   10   30 o   36.886   1.5068  605.607   49.277  654.804   70.938  559.733   68.501   38.335   2.0840   35.437   2.1770 2.897850 3.013666 
1 1 1    5   10   31 o   72.927   2.4411  2352.44  153.416  2248.72  192.944  2530.73  252.979   70.858   3.0666   74.995   3.7990 -4.137329 4.882222 
1 1 1    5   10   32 o   80.381   3.1902  2899.78  227.695  2899.78  227.695   0.0000   0.0000   80.381   3.1902  ?   ?       ?      ? 
1 1 1    5   10   33 o   77.105   2.1095  2659.64  144.193  2791.66  211.452  2544.90  197.138   78.879   3.0190   75.331   2.9472 3.548187 4.219089 
1 1 1    5   10   34 o   58.461   1.8513  1533.71   95.878  1462.43  138.174  1599.90  133.148   57.127   2.7239   59.794   2.5078 -2.666985 3.702548 
1 1 1    5   10   35 f   43.995   2.3231  866.361   90.754   0.0000   0.0000  866.361   90.754  ?   ?    43.995   2.3231      ?      ? 
1 1 1    5   10   36 o   33.457   1.5755  504.078   45.277  488.751   73.455  513.470   57.499   33.009   2.5062   33.906   1.9098 -0.8974533 3.150933 
1 1 1    5   10   37 o   45.697   1.8091  950.720   72.395  804.279  105.220  1082.36   99.762   42.256   2.8043   49.138   2.2864 -6.881958 3.618263 
1 1 1    5   10   38 o   28.345   2.0737  352.876   51.083  314.619   64.677  416.315   83.286   26.394   2.7597   30.296   3.0960 -3.901352 4.147437 
1 1 1    5   10   39 o   17.126   3.0366  144.630   45.650  124.898   73.376  157.089   58.309   16.098   4.7835   18.153   3.7419 -2.054359 6.073164 
1 1 1    5   10   40 o   41.342   2.6085  789.949   95.593  809.071  139.977  773.236  130.861   41.771   3.7739   40.913   3.6021 0.8580475 5.217066 
1 1 1    5   10   41 o   26.456   2.3102  317.709   53.220  301.167   68.136  343.593   85.230   25.659   2.9905   27.253   3.5221 -1.593201 4.620388 
1 1 1    5   11    0 o  403.943   17.097 73308.91  6107.48   0.0000   0.0000 73308.91  6107.48  403.943   17.097  403.943   17.097 -0.000000 0.000000 
1 1 1    5   11    1 o  212.184   6.5279 20126.51  1224.36 17930.30  1731.47 22322.87  1731.54  200.527   9.7243  223.842   8.7118 -23.31416 13.05588 
1 1 1    5   11    2 o  403.800   12.262 73763.66  4365.11 63747.58  6174.76 83769.61  6171.63  375.878   18.501  431.723   16.099 -55.84427 24.52480 
1 1 1    5   11    3 o  261.326   6.8101 30450.04  1490.25 30431.67  1825.84 30486.69  2579.28  261.408   7.8661  261.244   11.119 0.1635437 13.62017 
1 1 1    5   11    4 o   87.271   2.2445  3386.23  173.527  3675.75  246.692  3102.66  244.137   90.968   3.0541   83.573   3.2899 7.395050 4.488963 
1 1 1    5   11    5 o  378.821   11.374 64641.12  3823.85 62201.61  5411.15 67074.50  5404.34  371.574   16.401  386.067   15.765 -14.49341 22.74895 
1 1 1    5   11    6 o  248.903   7.5037 27592.18  1658.41 27592.18  1658.41   0.0000   0.0000  248.903   7.5037  ?   ?       ?      ? 
1 1 1    5   11    7 o  134.955   6.1851  8103.30  741.169  8103.30  741.169   0.0000   0.0000  134.955   6.1851  ?   ?       ?      ? 
1 1 1    5   11    9 o  250.761   7.6524 28144.90  1701.09 26374.35  2411.04 29899.84  2400.39  242.840   11.181  258.681   10.450 -15.84106 15.30477 
1 1 1    5   11   10 o  307.936   9.2902 42670.13  2539.89 41981.07  3597.79 43354.73  3586.13  305.418   13.267  310.455   13.009 -5.037231 18.58045 
1 1 1    5   11   11 o  103.437   3.5514  4759.88  326.118  4772.44  466.213  4747.83  456.347  103.568   5.0696  103.305   4.9749 0.2632523 7.102868 
1 1 1    5   11   12 o   95.261   3.3852  4045.23  285.777  3825.87  409.079  4254.33  399.394   92.726   4.9685   97.796   4.5993 -5.070099 6.770475 
1 1 1    5   11   13 f  142.358   3.9157  8971.44  470.326  8852.44  579.008  9202.27  806.396  141.048   4.6231  143.668   6.3213 -2.619965 7.831434 
1 1 1    5   11   14 o  357.641   6.8148 57264.41  2124.18 56720.34  2747.00 58073.58  3350.04  355.886   8.6929  359.397   10.498 -3.510712 13.62961 
1 1 1    5   11   15 o   58.260   1.7147  1504.75   88.477  1552.49  130.687  1464.36  120.218   59.110   2.4899   57.410   2.3583 1.700020 3.429460 
1 1 1    5   11   16 o  118.146   2.3242  6117.45  233.132  5910.78  287.739  6512.36  397.752  115.311   2.8102  120.981   3.7026 -5.669914 4.648311 
1 1 1    5   11   17 o  151.083   3.6693 10237.27  398.717 10279.00  448.264 10079.18  872.478  152.021   3.3208  150.146   6.5442 1.875885 7.338553 
1 1 1    5   11   18 f   76.252   1.9684  2567.75  132.726  2917.08  196.194  2272.97  180.226   81.004   2.7277   71.500   2.8388 9.504135 3.936855 
1 1 1    5   11   19 o   18.904   1.9905  163.425   32.113  141.135   47.328  182.441   43.715   17.547   3.1534   20.260   2.4300 -2.712881 3.981093 
1 1 1    5   11   20 o   74.615   2.4118  2505.46  154.548  2593.36  197.071  2365.03  249.080   76.359   2.9065   72.871   3.8495 3.488373 4.823516 
1 1 1    5   11   21 o  148.940   4.1164  9926.77  516.043  9933.18  635.932  9914.41  883.050  149.191   4.8005  148.689   6.6884 0.5020142 8.232808 
1 1 1    5   11   22 o  131.747   3.7517  7821.77  414.905  7968.32  512.237  7542.20  707.489  133.695   4.3149  129.799   6.1385 3.895645 7.503304 
1 1 1    5   11   23 o  109.761   3.2351  5385.69  300.034  5409.63  371.609  5340.86  508.516  110.196   3.7978  109.326   5.2384 0.8700943 6.470222 
1 1 1    5   11   24 o  184.490   5.5208 15378.29  899.503 17519.34  1291.94 13363.95  1253.13  197.124   7.3810  171.855   8.2120 25.26958 11.04157 
1 1 1    5   11   25 o  193.618   5.2112 16828.12  841.796 17311.37  1475.23 16594.81  1025.06  195.077   8.5167  192.160   6.0076 2.916245 10.42233 
1 1 1    5   11   26 o   80.782   2.7536  2985.00  178.895  2747.57  325.736  3087.55  214.068   78.314   4.6843   83.249   2.8959 -4.934982 5.507149 
1 1 1    5   11   27 o   89.673   2.2996  3591.41  182.676  3567.82  267.203  3612.12  250.308   89.379   3.3668   89.968   3.1333 -0.5887756 4.599252 
1 1 1    5   11   28 o  187.132   4.1815 15875.55  694.519 15648.75  991.769 16093.81  972.901  185.755   6.0129  188.508   5.8124 -2.753204 8.362926 
1 1 1    5   11   29 o  119.836   2.8503  6452.49  303.084  6517.95  437.678  6392.19  420.111  120.396   4.0941  119.275   3.9667 1.120956 5.700531 
1 1 1    5   11   30 o   42.494   1.9743  809.107   73.328  818.006   95.919  796.593  113.749   42.802   2.5238   42.185   3.0367 0.6173363 3.948547 
1 1 1    5   11   31 o  101.429   3.1009  4643.59  270.350  4615.32  341.641  4690.96  442.188  101.249   3.8001  101.609   4.9011 -0.3599472 6.201707 
1 1 1    5   11   32 o   26.563   1.8901  313.868   41.235  310.898   49.545  320.561   74.382   26.398   2.1137   26.728   3.1341 -0.3295765 3.780243 
1 1 1    5   11   33 o   48.489   1.7671  1055.54   75.562  1014.20  112.369  1089.66  102.090   47.596   2.6589   49.383   2.3282 -1.786987 3.534128 
1 1 1    5   11   34 o   11.791   2.4091   46.662   23.913  106.401   51.009   29.835   27.073   15.039   3.8141   8.5437   2.9439 6.495445 4.818110 
1 1 1    5   11   35 o   39.340   2.1048  687.960   67.090  717.291  124.468  675.948   79.651   39.819   3.5204   38.861   2.3083 0.9575653 4.209669 
1 1 1    5   11   36 o   45.755   1.8244  956.532   72.758  784.942  106.185  1108.40   99.895   41.759   2.8637   49.751   2.2613 -7.991707 3.648852 
1 1 1    5   11   37 o   69.057   2.0759  2166.83  126.433  1971.91  183.870  2341.66  174.133   66.010   3.1370   72.103   2.7198 -6.092873 4.151890 
1 1 1    5   11   38 f   47.025   2.5873  1012.28  107.767  1067.15  159.371  966.063  146.279   48.165   3.7264   45.884   3.5903 2.280598 5.174619 
1 1 1    5   11   39 o   33.834   2.0607  514.361   61.908  514.361   61.908   0.0000   0.0000   33.834   2.0607  ?   ?       ?      ? 
1 1 1    5   11   40 o   47.542   2.1496  1035.48   84.546  1040.77  102.715  1024.38  148.883   47.980   2.4109   47.104   3.5596 0.8759804 4.299212 
1 1 1    5   12    0 o  105.813   3.7023  5025.76  344.040  5621.42  487.841  4436.39  485.261  112.164   4.9198   99.461   5.5338 -0.000000 0.000000 
1 1 1    5   12    1 o  193.870   6.0008 16801.26  1028.26 18690.48  1456.34 14923.26  1452.02  204.811   8.0080  182.929   8.9393 21.88159 12.00165 
1 1 1    5   12    2 o  291.293   6.1707 37833.47  1596.03 37650.89  2258.22 38015.70  2256.03  290.587   8.7520  291.999   8.7012 -1.411591 12.34130 
1 1 1    5   12    3 o  161.952   3.6095 11680.21  517.949 10822.26  733.708 12532.49  731.281  156.005   5.2966  167.899   4.9051 -11.89357 7.219051 
1 1 1    5   12    4 o  208.642   6.3821 19370.83  1182.36 19370.83  1182.36   0.0000   0.0000  208.642   6.3821  ?   ?       ?      ? 
1 1 1    5   12    5 o  219.958   6.6974 21533.31  1308.08 21533.31  1308.08   0.0000   0.0000  219.958   6.6974  ?   ?       ?      ? 
1 1 1    5   12    6 o  423.148   12.567 80183.77  4721.67 80183.77  4721.67   0.0000   0.0000  423.148   12.567  ?   ?       ?      ? 
1 1 1    5   12    7 o  121.451   4.0359  6555.14  435.236  6555.14  435.236   0.0000   0.0000  121.451   4.0359  ?   ?       ?      ? 
1 1 1    5   12    8 o  312.925   7.9219 42989.82  2095.33 41087.95  2567.89 46778.91  3624.56  303.181   9.5387  322.668   12.651 -19.48676 15.84381 
1 1 1    5   12    9 o  192.786   5.2033 16719.04  837.368 17007.97  1027.56 16147.85  1444.78  195.440   5.9212  190.131   8.5578 5.308334 10.40655 
1 1 1    5   12   10 o  146.815   6.5973  9605.31  860.044   0.0000   0.0000  9605.31  860.044  ?   ?   146.815   6.5973      ?      ? 
1 1 1    5   12   11 o  106.227   5.0983  5022.54  480.892   0.0000   0.0000  5022.54  480.892  ?   ?   106.227   5.0983      ?      ? 
1 1 1    5   12   12 o  208.288   9.0767 19435.05  1678.72 19435.05  1678.72   0.0000   0.0000  208.288   9.0767  ?   ?       ?      ? 
1 1 1    5   12   13 o   95.456   3.3684  4056.64  285.417  4029.92  408.061  4082.24  399.362   95.145   4.8301   95.767   4.6964 -0.6226883 6.736892 
1 1 1    5   12   14 o   84.313   2.6574  3134.70  190.079  3071.60  235.086  3253.84  323.033   83.121   3.1852   85.506   4.2547 -2.384789 5.314833 
1 1 1    5   12   15 o  274.622   5.2655 33516.61  1264.00 32352.89  1636.34 35238.29  1990.32  268.942   6.8522  280.302   7.9967 -11.35977 10.53093 
1 1 1    5   12   16 o  187.550   4.1518 15729.65  690.266 14869.33  983.933 16563.38  968.615  182.455   6.0733  192.644   5.6625 -10.18903 8.303563 
1 1 1    5   12   17 o  101.600   2.7165  4504.43  218.742  4398.29  255.421  4796.45  423.659   99.458   2.8922  103.743   4.5991 -4.285332 5.432930 
1 1 1    5   12   18 o  158.161   3.8713 11430.42  435.658 11614.69  489.563 10729.18  955.034  161.567   3.4125  154.756   6.9500 6.811005 7.742604 
1 1 1    5   12   19 o   45.357   1.6302  906.979   56.724  899.789   65.297  929.092  114.514   45.006   1.6340   45.708   2.8215 -0.7015877 3.260495 
1 1 1    5   12   20 o  114.521   5.3966  5860.42  548.764   0.0000   0.0000  5860.42  548.764  ?   ?   114.521   5.3966      ?      ? 
1 1 1    5   12   21 o   55.817   2.2519  1412.37  106.294  1478.08  133.301  1297.63  176.141   57.655   2.6038   53.980   3.6749 3.675282 4.503871 
1 1 1    5   12   22 o   16.110   2.4356  114.147   27.822  123.240   64.271  112.050   30.863   16.342   4.3516   15.878   2.1891 0.4644136 4.871212 
1 1 1    5   12   23 o   73.876   4.0302  2433.72  264.371   0.0000   0.0000  2433.72  264.371  ?   ?    73.876   4.0302      ?      ? 
1 1 1    5   12   24 o  116.484   5.3138  6077.48  549.616   0.0000   0.0000  6077.48  549.616  ?   ?   116.484   5.3138      ?      ? 
1 1 1    5   12   25 o  139.036   3.9855  8740.10  456.226  8539.08  809.661  8833.62  552.244  137.539   6.6297  140.533   4.4255 -2.994400 7.971081 
1 1 1    5   12   26 o  101.289   2.4752  4575.38  222.381  4760.55  323.718  4409.91  306.017  103.221   3.5320   99.358   3.4686 3.862801 4.950355 
1 1 1    5   12   27 o   55.444   1.8402  1380.63   89.551  1288.01  134.620  1454.16  119.937   53.744   2.8209   57.143   2.3638 -3.398403 3.680360 
1 1 1    5   12   28 o  108.462   2.6691  5285.36  256.475  5107.91  371.523  5446.92  354.496  106.676   3.9222  110.248   3.6212 -3.571747 5.338275 
1 1 1    5   12   29 o   18.575   2.0511  157.855   32.695  135.597   46.906  178.889   45.598   17.132   3.2012   20.018   2.5653 -2.886061 4.102286 
1 1 1    5   12   30 o   80.021   2.5668  2831.59  177.715  2682.63  224.647  3080.72  290.524   77.346   3.2710   82.696   3.9565 -5.350533 5.133536 
1 1 1    5   12   31 o   86.527   3.3388  3422.64  254.946  3137.38  370.523  3679.12  351.339   82.947   5.0307   90.107   4.3912 -7.159767 6.677611 
1 1 1    5   12   32 o   71.529   2.0563  2299.06  130.125  2223.18  190.463  2365.49  178.197   70.385   3.0475   72.673   2.7615 -2.287216 4.112564 
1 1 1    5   12   33 o   25.387   2.2142  290.184   44.015  288.316   85.308  290.862   51.383   25.259   3.8036   25.515   2.2680 -0.2560482 4.428439 
1 1 1    5   12   34 o   44.528   1.7409  887.541   68.422  895.459  102.706  881.222   91.746   44.685   2.5885   44.371   2.3287 0.3143539 3.481811 
1 1 1    5   12   35 o   64.643   1.9929  1890.05  113.637  1753.95  166.561  2008.57  155.430   62.396   3.0063   66.889   2.6169 -4.493263 3.985740 
1 1 1    5   12   36 o   9.9499   2.6242   35.983   27.248   20.345   61.272   39.838   30.421   10.344   4.2212   9.5558   3.1188 0.7882500 5.248363 
1 1 1    5   12   37 o   48.995   2.3615  1123.05   92.337  1015.24  168.880  1169.02  110.280   47.001   4.0466   50.990   2.4357 -3.989353 4.723098 
1 1 1    5   12   38 o   39.603   2.5993  709.625   91.406  709.625   91.406   0.0000   0.0000   39.603   2.5993  ?   ?       ?      ? 
1 1 1    5   12   39 o   31.157   2.9252  442.374   80.928  442.374   80.928   0.0000   0.0000   31.157   2.9252  ?   ?       ?      ? 
1 1 1    5   12   40 o   48.745   1.8638  1078.48   80.412  1090.12  118.820  1068.65  109.224   48.946   2.7339   48.545   2.5339 0.4013977 3.727588 
1 1 1    5   13    1 o  309.562   9.2914 42949.70  2553.90 42630.67  3611.92 43268.68  3611.60  308.401   13.190  310.723   13.090 -2.321381 18.58279 
1 1 1    5   13    2 o  266.409   6.8342 31304.53  1531.74 32823.85  2655.21 30546.72  1875.23  270.988   11.035  261.830   8.0658 9.157837 13.66834 
1 1 1    5   13    3 o  167.076   5.2468 12412.72  778.380 12412.72  778.380   0.0000   0.0000  167.076   5.2468  ?   ?       ?      ? 
1 1 1    5   13    4 o  309.183   9.2441 42665.15  2537.85 42665.15  2537.85   0.0000   0.0000  309.183   9.2441  ?   ?       ?      ? 
1 1 1    5   13    5 o  128.466   3.5652  7206.18  386.993  6922.29  474.410  7770.79  669.045  124.786   4.2816  132.147   5.7018 -7.360718 7.130397 
1 1 1    5   13    6 o  200.966   6.2574 18093.19  1112.22 16276.31  1574.48 19902.85  1571.35  190.803   9.2932  211.128   8.3819 -20.32538 12.51479 
1 1 1    5   13    7 o  327.475   9.8001 47993.00  2849.66 47993.00  2849.66   0.0000   0.0000  327.475   9.8001  ?   ?       ?      ? 
1 1 1    5   13    8 o  192.778   5.9558 16602.82  1019.06 17196.15  1443.68 16013.60  1438.66  196.230   8.2855  189.325   8.5578 6.904358 11.91162 
1 1 1    5   13    9 o  152.435   4.8764 10372.52  659.284  9840.43  935.102 10898.42  929.657  148.525   7.0904  156.346   6.6966 -7.820465 9.752865 
1 1 1    5   13   10 o  228.110   6.9568 23375.66  1404.95 25482.53  1990.40 21283.56  1983.41  238.471   9.3998  217.748   10.258 20.72256 13.91358 
1 1 1    5   13   11 o  293.693   7.6991 38875.11  1891.39 39005.53  2318.29 38615.51  3270.85  295.095   8.8475  292.292   12.603 2.802826 15.39816 
1 1 1    5   13   12 o  252.845   10.869 28784.03  2440.21   0.0000   0.0000 28784.03  2440.21  ?   ?   252.845   10.869      ?      ? 
1 1 1    5   13   13 o   49.510   2.4697  1087.85  108.334  1195.06  156.902  990.175  149.761   51.839   3.4087   47.182   3.5747 4.656418 4.939385 
1 1 1    5   13   14 o   61.487   2.1779  1622.51  113.619  1496.25  139.001  1876.73  197.230   58.019   2.6981   64.956   3.4196 -6.936539 4.355835 
1 1 1    5   13   15 o  122.785   4.0484  6711.57  441.381  6711.57  441.381   0.0000   0.0000  122.785   4.0484  ?   ?       ?      ? 
1 1 1    5   13   16 o  211.537   5.5434 19249.01  1002.90 17200.96  1235.55 23204.51  1717.08  195.941   7.1015  227.133   8.5139 -31.19102 11.08678 
1 1 1    5   13   17 o  127.453   3.4014  7411.23  336.301  7599.22  392.803  6895.15  650.845  130.689   3.3849  124.216   5.9008 6.472878 6.802761 
1 1 1    5   13   18 o  210.590   4.4775 19772.01  837.262 19772.01  837.262   0.0000   0.0000  210.590   4.4775  ?   ?       ?      ? 
1 1 1    5   13   19 o  136.162   3.4869  8319.64  336.910  8349.36  377.009  8201.80  750.711  136.989   3.0994  135.334   6.2471 1.655655 6.973750 
1 1 1    5   13   20 o  117.144   3.9670  6114.57  412.639  6114.57  412.639   0.0000   0.0000  117.144   3.9670  ?   ?       ?      ? 
1 1 1    5   13   21 o   10.719   3.8587   42.693   46.885   0.0000   0.0000   42.693   46.885  ?   ?    10.719   3.8587      ?      ? 
1 1 1    5   13   22 o  167.123   5.1515 12486.33  764.466   0.0000   0.0000 12486.33  764.466  ?   ?   167.123   5.1515      ?      ? 
1 1 1    5   13   23 o   22.146   1.5453  222.140   29.667  168.848   42.339  273.548   41.583   19.484   2.4472   24.809   1.8877 -5.324757 3.090670 
1 1 1    5   13   24 o  134.203   3.9615  8220.00  435.185  7738.21  772.701  8443.81  526.654  130.965   6.6446  137.440   4.3154 -6.475021 7.923002 
1 1 1    5   13   25 o  120.342   3.9789  6518.74  424.568  6678.79  620.054  6377.46  582.559  121.695   5.7381  118.989   5.5138 2.706108 7.957874 
1 1 1    5   13   26 f   53.003   1.7312  1235.29   80.956  1424.35  122.662  1089.38  107.758   56.551   2.4428   49.456   2.4539 7.095531 3.462447 
1 1 1    5   13   27 o   56.298   1.8350  1420.53   90.849  1355.63  136.522  1472.11  121.709   55.119   2.7895   57.477   2.3848 -2.358063 3.669903 
1 1 1    5   13   28 o   12.028   1.8255   68.151   18.456   73.796   22.914   57.723   31.143   12.872   2.0048   11.183   3.0514 1.689089 3.651012 
1 1 1    5   13   29 o   90.333   2.8004  3690.76  216.278  3736.91  272.493  3612.19  355.543   91.277   3.3621   89.389   4.4794 1.887672 5.600808 
1 1 1    5   13   30 o   44.769   1.7762  914.449   68.963  781.245  104.513  1017.17   91.779   41.784   2.8169   47.754   2.1645 -5.970135 3.552456 
1 1 1    5   13   31 o   54.211   2.1603  1273.25   99.291  1176.88  121.430  1467.67  172.477   51.287   2.6665   57.136   3.3997 -5.849098 4.320621 
1 1 1    5   13   32 o   35.137   2.4456  621.529   63.793  429.592  120.037  697.077   75.309   30.757   4.3953   39.517   2.1462 -8.759853 4.891282 
1 1 1    5   13   33 o   24.565   1.5674  268.425   32.129  273.831   56.240  265.806   39.146   24.719   2.5623   24.411   1.8060 0.3075123 3.134797 
1 1 1    5   13   34 o   41.079   2.0103  696.823   67.659  922.718  128.804  610.741   79.512   45.234   3.2069   36.923   2.4252 8.310154 4.020646 
1 1 1    5   13   35 o   42.937   2.0386  859.528   73.514  728.002  120.230  938.061   92.905   40.110   3.3758   45.765   2.2862 -5.654758 4.077123 
1 1 1    5   13   36 o   28.771   1.4802  349.431   36.672  468.991   61.627  283.888   45.629   32.357   2.1450   25.185   2.0404 7.171835 2.960461 
1 1 1    5   13   37 o   69.582   2.4817  2206.81  146.902  2183.24  182.954  2249.58  246.460   69.358   2.9707   69.805   3.9762 -0.4473572 4.963417 
1 1 1    5   13   38 o   29.371   2.9695  392.450   77.444  392.450   77.444   0.0000   0.0000   29.371   2.9695  ?   ?       ?      ? 
1 1 1    5   13   39 o   37.735   1.9296  647.537   64.504  595.673   90.934  700.066   91.514   36.180   2.8306   39.290   2.6231 -3.110069 3.859142 
1 1 1    5   14    0 o   68.691   3.9661  2117.09  240.063  2117.09  240.063   0.0000   0.0000   68.691   3.9661   68.691   3.9661 -0.000000 0.000000 
1 1 1    5   14    1 o  201.919   6.2168 18220.22  1114.41 17871.91  1579.66 18565.34  1572.40  199.982   8.8958  203.856   8.6867 -3.873535 12.43359 
1 1 1    5   14    2 o  478.101   20.550 105060.20  8724.20 105060.20  8724.20   0.0000   0.0000  478.101   20.550  ?   ?       ?      ? 
1 1 1    5   14    3 o  207.036   5.5911 19327.48  963.638 19716.13  1180.37 18550.80  1668.62  210.383   6.3186  203.688   9.2258 6.694702 11.18217 
1 1 1    5   14    4 o  137.794   3.6910  8139.38  432.509  7450.29  530.122  9511.20  747.974  129.426   4.6128  146.163   5.7632 -16.73637 7.381939 
1 1 1    5   14    5 o  222.684   6.0243 22495.86  1113.90 23166.15  1364.93 21159.27  1927.41  227.985   6.7425  217.384   9.9853 10.60097 12.04855 
1 1 1    5   14    6 o  118.346   3.3565  6117.46  335.729  5876.44  411.703  6595.86  580.034  114.963   4.0331  121.728   5.3663 -6.764900 6.712924 
1 1 1    5   14    7 o   52.652   2.5423  1233.33  118.707  1305.18  167.950  1161.61  167.805   54.187   3.4906   51.116   3.6971 3.070919 5.084534 
1 1 1    5   14    8 o  228.051   9.8772 23330.11  2000.09 23330.11  2000.09   0.0000   0.0000  228.051   9.8772  ?   ?       ?      ? 
1 1 1    5   14    9 o  260.078   7.9091 30463.31  1825.74 31478.08  2583.97 29451.64  2580.01  264.463   11.004  255.693   11.364 8.769287 15.81813 
1 1 1    5   14   10 f  203.604   8.8748 18574.27  1604.47   0.0000   0.0000 18574.27  1604.47  ?   ?   203.604   8.8748      ?      ? 
1 1 1    5   14   11 o  301.390   12.980 41235.57  3473.58 41235.57  3473.58   0.0000   0.0000  301.390   12.980  ?   ?       ?      ? 
1 1 1    5   14   12 o  151.890   4.1133 10145.11  527.665  9820.45  647.630 10786.26  910.091  148.444   4.9134  155.336   6.5982 -6.891846 8.226658 
1 1 1    5   14   13 o   30.571   2.0294  420.755   51.774  431.500   63.646  399.737   89.018   31.162   2.3002   29.979   3.3441 1.183065 4.058766 
1 1 1    5   14   14 o  149.339   3.9168 10009.17  449.432 10065.96  519.666  9840.64  895.218  150.381   3.8918  148.298   6.7984 2.082504 7.833542 
1 1 1    5   14   15 o   37.545   1.9265  626.247   64.226  626.247   64.226   0.0000   0.0000   37.545   1.9265  ?   ?       ?      ? 
1 1 1    5   14   16 o  115.305   3.8818  5919.49  397.438  5919.49  397.438   0.0000   0.0000  115.305   3.8818  ?   ?       ?      ? 
1 1 1    5   14   17 o   68.012   2.4024  2057.97  138.111  2056.38  170.881  2060.96  234.534   68.000   2.8301   68.024   3.8829 -0.2478027E-01 4.804831 
1 1 1    5   14   18 o   30.389   2.4756  480.836   54.849  592.091   67.857  271.143   93.160   36.501   2.0937   24.277   4.4869 12.22359 4.951296 
1 1 1    5   14   19 o   27.742   1.4413  335.412   33.944  320.560   41.799  364.174   58.168   26.861   1.7525   28.623   2.2887 -1.761915 2.882554 
1 1 1    5   14   20 o  130.236   3.4321  7316.86  378.189  6790.82  461.626  8390.59  659.519  123.437   4.2117  137.036   5.4201 -13.59846 6.864120 
1 1 1    5   14   21 o   27.415   1.3576  322.691   32.276  241.103   41.885  441.965   50.643   23.291   2.0253   31.538   1.8084 -8.246599 2.715165 
1 1 1    5   14   22 o   61.176   1.7035  1647.99   92.080  1474.14  123.422  1866.22  138.281   57.573   2.4143   64.779   2.4041 -7.205853 3.407097 
1 1 1    5   14   23 o   39.421   1.4676  694.308   51.125  744.124   70.743  639.847   73.967   40.912   1.9474   37.930   2.1962 2.981709 2.935201 
1 1 1    5   14   24 o   94.496   2.8292  3935.71  230.738  3762.66  290.853  4229.52  378.997   91.801   3.5681   97.190   4.3917 -5.388474 5.658463 
1 1 1    5   14   25 o   88.352   2.7144  3473.05  206.715  3412.86  261.506  3573.31  337.500   87.415   3.3691   89.288   4.2569 -1.873116 5.428787 
1 1 1    5   14   26 o   83.349   2.7526  3103.11  186.642  3134.54  341.419  3089.72  222.896   83.500   4.6048   83.197   3.0172 0.3031082 5.505280 
1 1 1    5   14   27 o  148.357   4.1688 10170.67  519.184 10497.27  644.237  9565.57  876.903  152.465   4.7587  144.248   6.8463 8.217300 8.337696 
1 1 1    5   14   28 o   36.057   1.4918  578.864   47.606  645.666   68.613  516.854   66.107   38.066   2.0299   34.048   2.1866 4.018044 2.983584 
1 1 1    5   14   29 o   56.279   1.8285  1413.55   90.814  1429.65  136.532  1400.77  121.619   56.547   2.7192   56.011   2.4454 0.5366821 3.657017 
1 1 1    5   14   30 o   98.076   3.6611  4418.23  317.000  4004.65  456.809  4802.38  440.261   93.443   5.5056  102.708   4.8275 -9.265022 7.322283 
1 1 1    5   14   31 o   37.121   2.3771  673.401   67.031  511.928  125.836  737.372   79.204   33.604   4.2172   40.638   2.1950 -7.033325 4.754231 
1 1 1    5   14   32 o   91.676   2.9625  3842.27  222.626  3743.90  397.356  3887.27  268.770   90.414   4.9495   92.939   3.2569 -2.524887 5.924904 
1 1 1    5   14   33 f   51.335   2.1270  1123.97   89.748  1351.46  167.265  1031.99  106.355   54.683   3.4448   47.987   2.4960 6.696613 4.254050 
1 1 1    5   14   34 o   60.211   1.9074  1637.35  101.426  1493.51  146.483  1769.83  140.577   57.612   2.8634   62.810   2.5206 -5.197788 3.814786 
1 1 1    5   14   35 o   47.517   1.7937  1036.14   73.570  902.685  113.857  1131.80   96.397   44.758   2.8649   50.277   2.1593 -5.519581 3.587496 
1 1 1    5   14   36 o   55.465   2.6763  1414.98  130.775  1343.80  194.379  1473.84  176.760   54.064   4.0491   56.866   3.5006 -2.802532 5.352521 
1 1 1    5   14   37 o   49.389   2.2567  1108.08   95.326  1091.65  119.407  1136.96  158.289   49.068   2.7406   49.710   3.5861 -0.6413155 4.513417 
1 1 1    5   14   38 o   24.885   1.9533  276.146   42.359  308.325   68.044  255.787   54.125   26.008   2.9465   23.763   2.5651 2.244242 3.906614 
1 1 1    5   14   39 o   44.799   2.7441  939.763  108.077  899.564  162.382  971.734  144.811   43.765   4.1785   45.833   3.5583 -2.067341 5.488287 
1 1 1    5   15    2 o   28.206   2.3913  354.853   59.629  390.394   83.937  318.641   84.726   29.639   3.1894   26.774   3.5639 2.865211 4.782620 
1 1 1    5   15    3 o  192.405   5.9781 16559.15  1020.72 15926.18  1444.71 17190.02  1442.32  188.705   8.6221  196.105   8.2830 -7.399857 11.95614 
1 1 1    5   15    4 o  174.078   5.4647 13539.32  844.466 13199.78  1195.43 13877.53  1193.08  171.885   7.8325  176.271   7.6226 -4.386795 10.92945 
1 1 1    5   15    5 o   73.373   2.9265  2397.12  190.335  2562.71  269.444  2232.20  268.907   75.910   3.9975   70.837   4.2752 5.072540 5.852962 
1 1 1    5   15    6 o  127.926   4.2331  7312.12  478.930  8079.56  678.487  6549.99  676.137  134.658   5.6745  121.194   6.2830 13.46381 8.466140 
1 1 1    5   15    7 o  112.210   3.3454  5656.01  312.988  5758.01  383.664  5453.05  541.174  113.788   3.7972  110.633   5.5089 3.155754 6.690853 
1 1 1    5   15    8 o  214.702   6.0131 21360.05  1059.38 22709.38  1298.00 18667.90  1833.43  225.598   6.4797  203.805   10.131 21.79257 12.02617 
1 1 1    5   15    9 o  114.984   3.8917  5898.21  396.857  6243.44  561.908  5554.62  560.576  118.357   5.3467  111.611   5.6564 6.745430 7.783463 
1 1 1    5   15   10 o   24.122   2.0191  264.369   35.801  269.016   40.713  248.522   75.190   24.609   1.8632   23.636   3.5827 0.9732304 4.038177 
1 1 1    5   15   11 o  265.743   7.0178 31870.72  1559.91 31917.00  1911.26 31778.39  2699.67  266.733   8.0697  264.753   11.484 1.979370 14.03555 
1 1 1    5   15   12 o   71.876   2.4986  2305.24  150.648  2319.52  185.195  2277.29  259.012   72.231   2.8875   71.521   4.0785 0.7096939 4.997184 
1 1 1    5   15   13 o   63.159   2.3885  1911.26  112.757  2050.29  131.209  1518.57  220.507   67.928   2.1754   58.391   4.2530 9.537205 4.777029 
1 1 1    5   15   14 o   47.192   1.9338  989.442   81.032  989.442   81.032   0.0000   0.0000   47.192   1.9338  ?   ?       ?      ? 
1 1 1    5   15   15 f   81.926   3.1130  2985.48  226.458  2985.48  226.458   0.0000   0.0000   81.926   3.1130  ?   ?       ?      ? 
1 1 1    5   15   16 o  165.096   4.5848 12352.14  630.972 12636.09  774.658 11792.40  1087.62  168.216   5.1863  161.976   7.5621 6.240097 9.169665 
1 1 1    5   15   17 o  105.672   5.1294  4986.94  481.296   0.0000   0.0000  4986.94  481.296  ?   ?   105.672   5.1294      ?      ? 
1 1 1    5   15   18 o  147.038   4.1920  9742.26  509.727  9489.87  897.030  9862.62  619.455  145.403   6.9478  148.672   4.6924 -3.269409 8.383964 
1 1 1    5   15   19 o   84.068   3.0799  3144.24  229.908   0.0000   0.0000  3144.24  229.908  ?   ?    84.068   3.0799      ?      ? 
1 1 1    5   15   20 o  144.669   3.3177  9356.83  425.467  8761.31  603.126  9946.74  600.285  140.053   4.8499  149.285   4.5285 -9.232071 6.635419 
1 1 1    5   15   21 o   89.009   2.4327  3399.33  173.734  3237.93  203.421  3834.42  333.989   85.309   2.6854   92.709   4.0572 -7.399933 4.865425 
1 1 1    5   15   22 o   71.865   2.0556  2310.84  130.398  2173.56  191.562  2429.39  178.004   69.852   3.0885   73.877   2.7135 -4.024635 4.111189 
1 1 1    5   15   23 f   20.599   1.3114  182.617   23.268  165.658   29.017  213.167   38.945   19.305   1.6928   21.894   2.0033 -2.588617 2.622741 
1 1 1    5   15   24 o   72.435   1.6630  2244.54  103.831  1982.78  129.351  2718.78  174.106   66.745   2.1826   78.126   2.5098 -11.38077 3.326028 
1 1 1    5   15   25 o   59.457   1.9622  1574.64   94.670  1572.06  112.893  1580.75  173.781   59.428   2.1394   59.486   3.2900 -0.5825806E-01 3.924461 
1 1 1    5   15   26 o   61.521   2.7257  1722.91  145.776  1562.23  224.179  1840.62  191.885   58.922   4.2849   64.120   3.3703 -5.198322 5.451480 
1 1 1    5   15   27 o   95.433   2.4135  4083.22  204.192  4090.83  297.323  4076.43  280.917   95.491   3.5065   95.375   3.3171 0.1161194 4.826900 
1 1 1    5   15   28 o   59.830   1.8657  1608.86   98.516  1479.41  143.453  1724.40  135.529   57.513   2.8090   62.147   2.4560 -4.633644 3.731320 
1 1 1    5   15   29 o   72.889   3.0516  2414.59  196.698  2231.31  283.142  2585.55  273.457   70.127   4.5471   75.650   4.0709 -5.523148 6.103153 
1 1 1    5   15   30 o  104.263   3.5390  4894.90  327.638   0.0000   0.0000  4894.90  327.638  ?   ?   104.263   3.5390      ?      ? 
1 1 1    5   15   31 o   55.161   2.3862  1420.07  104.626  1250.84  191.525  1492.05  124.910   52.554   4.1043   57.768   2.4352 -5.213551 4.772323 
1 1 1    5   15   32 o   74.133   2.1080  2476.62  138.285  2409.58  202.531  2535.17  189.270   73.146   3.1183   75.120   2.8375 -1.973648 4.216070 
1 1 1    5   15   33 o   22.233   1.8717  227.435   35.572  198.450   56.502  246.468   45.785   20.992   3.0312   23.473   2.1967 -2.481075 3.743466 
1 1 1    5   15   34 o   7.1508   2.0677   8.3072   21.038 -36.2309   43.149   22.197   24.096   6.6312   3.0744   7.6703   2.7657 -1.039033 4.135340 
1 1 1    5   15   35 o   19.012   2.3539  166.056   38.601  196.872   56.313  138.742   53.016   20.868   3.0391   17.156   3.5953 3.712214 4.707723 
1 1 1    5   15   36 o   12.627   2.0378   74.844   22.082   73.881   28.774   76.224   34.440   12.555   2.6636   12.699   3.0849 -0.1437731 4.075649 
1 1 1    5   15   37 o   34.973   2.2654  566.931   67.117  588.690   84.289  529.229  110.950   36.063   2.6322   33.882   3.6879 2.181057 4.530870 
1 1 1    5   15   38 o   37.900   2.6452  664.882   88.686  674.560  131.549  656.818  120.076   38.088   3.8897   37.712   3.5858 0.3761024 5.290341 
1 1 1    5   16    0 o   6.2339   3.8374   13.098   41.325   0.0000   0.0000   13.098   41.325   6.2339   3.8374   6.2339   3.8374 -0.000000 0.000000 
1 1 1    5   16    1 o  145.320   4.6475  9421.15  599.647  9255.07  843.116  9591.15  853.029  144.022   6.5928  146.618   6.5522 -2.596130 9.295013 
1 1 1    5   16    3 o   49.906   3.5504  1107.40  157.333   0.0000   0.0000  1107.40  157.333  ?   ?    49.906   3.5504      ?      ? 
1 1 1    5   16    4 o  155.763   4.9632 10837.11  686.101 11256.27  971.580 10420.16  969.011  158.785   6.8910  152.742   7.1447 6.042892 9.926409 
1 1 1    5   16    5 o  101.198   3.5592  4562.89  319.637  4386.65  452.371  4738.60  451.700   99.240   5.1336  103.157   4.9314 -3.917175 7.118447 
1 1 1    5   16    6 o  279.048   7.3006 34943.73  1706.91 34690.38  2090.15 35450.99  2957.52  278.186   8.4617  279.910   11.899 -1.724365 14.60121 
1 1 1    5   16    7 o  229.119   7.0449 23657.57  1433.23 23764.64  2028.03 23550.73  2025.77  229.643   9.9457  228.595   9.9802 1.047592 14.08974 
1 1 1    5   16    8 o   49.226   2.2438  1106.04   91.002  1159.16  111.301  998.901  158.056   51.072   2.4543   47.380   3.7569 3.692368 4.487525 
1 1 1    5   16    9 o  121.171   3.5850  6647.41  360.572  6845.00  441.618  6252.28  624.501  124.007   4.0106  118.334   5.9434 5.673241 7.170059 
1 1 1    5   16   10 o  158.434   5.0465 11238.56  709.940 11284.98  1004.41 11192.21  1003.60  158.763   7.1248  158.105   7.1488 0.6583099 10.09299 
1 1 1    5   16   11 o  120.416   4.0358  6474.32  431.512  6509.64  610.720  6439.12  609.781  120.745   5.6962  120.087   5.7187 0.6585083 8.071558 
1 1 1    5   16   12 o  117.437   3.9643  6140.84  413.389  6140.84  413.389   0.0000   0.0000  117.437   3.9643  ?   ?       ?      ? 
1 1 1    5   16   13 o  229.535   7.0310 23609.55  1433.01 23609.55  1433.01   0.0000   0.0000  229.535   7.0310  ?   ?       ?      ? 
1 1 1    5   16   14 o   79.760   2.7027  2875.88  180.255  2966.52  222.409  2702.36  307.716   81.663   3.0672   77.858   4.4510 3.804413 5.405499 
1 1 1    5   16   15 o  168.689   4.6810 12897.47  657.939 13182.64  807.265 12333.28  1135.49  171.787   5.2922  165.590   7.7226 6.197159 9.361971 
1 1 1    5   16   16 o   73.464   2.2784  2325.33  131.375  2243.29  152.131  2565.96  260.543   71.035   2.4119   75.893   3.8663 -4.857765 4.556889 
1 1 1    5   16   17 o   71.187   2.4407  2217.23  147.370  2130.94  181.485  2384.26  252.505   69.213   2.9530   73.160   3.8870 -3.946739 4.881484 
1 1 1    5   16   18 f  159.629   5.1053 11450.88  723.274 11103.96  1026.63 11792.74  1019.14  157.192   7.3552  162.066   7.0820 -4.873108 10.21052 
1 1 1    5   16   19 o   84.616   2.2091  3183.86  165.743  3242.00  241.820  3132.34  227.616   85.339   3.1913   83.892   3.0556 1.446381 4.418224 
1 1 1    5   16   20 o  102.810   2.4990  4702.79  227.951  4928.64  329.988  4496.65  315.259  105.167   3.5337  100.453   3.5344 4.714729 4.997952 
1 1 1    5   16   21 o  141.313   3.5930  8822.47  397.785  8685.34  462.380  9213.00  780.294  139.524   3.7322  143.102   6.1408 -3.578278 7.186033 
1 1 1    5   16   22 o  138.216   2.8989  8533.64  350.453  8497.50  457.355  8585.04  545.425  137.944   3.7339  138.488   4.4355 -0.5434418 5.797892 
1 1 1    5   16   23 o   70.999   1.6852  2223.84  101.890  2173.17  126.534  2317.29  171.836   69.887   2.0390   72.110   2.6837 -2.222878 3.370437 
1 1 1    5   16   24 o   99.324   2.7253  4323.43  217.238  4203.85  255.535  4635.12  412.551   97.068   2.9648  101.581   4.5738 -4.513321 5.450656 
1 1 1    5   16   25 o   40.536   1.6347  721.184   51.421  709.711   59.438  755.317  102.522   39.941   1.6759   41.130   2.8072 -1.188366 3.269415 
1 1 1    5   16   26 o  109.302   3.8379  5451.89  370.716  5205.45  543.487  5666.32  506.961  106.835   5.7291  111.769   5.1082 -4.933350 7.675727 
1 1 1    5   16   27 o   68.329   2.4191  2080.07  135.764  2135.61  245.089  2055.48  163.069   68.845   4.0093   67.812   2.7082 1.032845 4.838234 
1 1 1    5   16   28 o   58.231   2.4713  1514.84  127.782   0.0000   0.0000  1514.84  127.782  ?   ?    58.231   2.4713      ?      ? 
1 1 1    5   16   29 o   37.359   2.7155  624.669   90.081   0.0000   0.0000  624.669   90.081  ?   ?    37.359   2.7155      ?      ? 
1 1 1    5   16   30 o   16.692   2.0616  127.884   28.962  123.598   46.443  130.612   37.047   16.292   3.3230   17.092   2.4411 -0.8001328 4.123286 
1 1 1    5   16   31 o   74.693   2.1210  2516.59  140.008  2413.23  205.681  2605.83  191.122   73.206   3.1642   76.180   2.8254 -2.973816 4.242058 
1 1 1    5   16   32 o   60.074   1.9106  1614.49  101.587  1687.00  151.020  1554.57  137.292   61.284   2.7753   58.865   2.6267 2.418926 3.821177 
1 1 1    5   16   33 o   57.579   1.9483  1505.03   98.517  1363.50  146.043  1623.21  133.455   55.006   2.9901   60.151   2.4987 -5.144802 3.896638 
1 1 1    5   16   34 o   55.402   2.1609  1370.46  103.658  1315.77  131.527  1460.11  168.401   54.055   2.7403   56.749   3.3420 -2.693737 4.321798 
1 1 1    5   16   35 o   70.234   2.0821  2235.24  129.504  2217.18  189.730  2250.99  177.202   69.915   3.0562   70.553   2.8286 -0.6384888 4.164273 
1 1 1    5   16   36 o   29.122   2.3755  399.021   58.003  425.415   72.669  352.683   96.285   30.650   2.6702   27.594   3.9298 3.056381 4.751079 
1 1 1    5   16   37 o   17.236   4.5827  145.445   71.345   0.0000   0.0000  145.445   71.345  ?   ?    17.236   4.5827      ?      ? 
1 1 1    5   16   38 o   16.992   2.5590  136.379   30.612  136.740   33.973  134.819   70.590   17.409   2.1977   16.575   4.6222 0.8347149 5.118071 
1 1 1    5   17    0 o  219.844   9.6216 21728.32  1870.04   0.0000   0.0000 21728.32  1870.04  219.844   9.6216  219.844   9.6216 -0.000000 0.000000 
1 1 1    5   17    1 o  155.141   4.9623 10765.57  683.576 10701.49  967.216 10829.52  966.230  154.676   7.0423  155.607   6.9931 -0.9305420 9.924556 
1 1 1    5   17    2 o  126.500   5.9472  7143.19  668.020  7143.19  668.020   0.0000   0.0000  126.500   5.9472  ?   ?       ?      ? 
1 1 1    5   17    4 o  197.840   8.6934 17586.91  1527.18   0.0000   0.0000 17586.91  1527.18  ?   ?   197.840   8.6934      ?      ? 
1 1 1    5   17    5 o  137.195   6.3245  8410.08  770.459   0.0000   0.0000  8410.08  770.459  ?   ?   137.195   6.3245      ?      ? 
1 1 1    5   17    6 o  177.081   4.8029 14027.31  711.144 14030.89  870.340 14020.11  1233.53  177.336   5.5272  176.825   7.8563 0.5104523 9.605841 
1 1 1    5   17    7 o  243.585   6.4322 26610.17  1312.36 26426.69  1606.61 26978.07  2275.03  242.866   7.4500  244.303   10.488 -1.436447 12.86436 
1 1 1    5   17    8 o  154.771   4.2520 10642.09  551.844 10524.17  675.398 10878.91  957.157  153.642   4.9507  155.901   6.9143 -2.259323 8.503939 
1 1 1    5   17    9 f  190.433   5.9479 16305.49  1005.76 16306.29  1422.57 16304.70  1422.14  190.437   8.4127  190.428   8.4106 0.8697510E-02 11.89586 
1 1 1    5   17   10 o  113.410   5.4638  5742.03  550.213  5742.03  550.213   0.0000   0.0000  113.410   5.4638  ?   ?       ?      ? 
1 1 1    5   17   11 o  147.245   6.7233  9707.82  879.031  9707.82  879.031   0.0000   0.0000  147.245   6.7233  ?   ?       ?      ? 
1 1 1    5   17   12 o  123.192   5.8287  6784.40  637.586  6784.40  637.586   0.0000   0.0000  123.192   5.8287  ?   ?       ?      ? 
1 1 1    5   17   13 o  216.388   5.8073 21129.72  1050.42 21201.29  1286.77 20986.74  1818.62  217.474   6.6636  215.301   9.5129 2.173660 11.61457 
1 1 1    5   17   14 o  172.783   4.8342 13619.16  692.928 14061.59  849.278 12738.15  1198.44  177.390   5.3918  168.175   8.0255 9.214554 9.668493 
1 1 1    5   17   15 o  134.647   4.4224  8123.19  528.648  7983.50  749.518  8261.48  745.737  133.481   6.3238  135.812   6.1839 -2.331207 8.844818 
1 1 1    5   17   16 o  185.749   5.8175 15541.80  959.392 15848.89  1359.94 15237.54  1353.66  187.596   8.1641  183.901   8.2897 3.694107 11.63495 
1 1 1    5   17   17 o  190.857   5.9746 16446.41  1012.47 16638.53  1435.12 16256.02  1428.62  191.978   8.4188  189.736   8.4797 2.242416 11.94915 
1 1 1    5   17   18 o  165.357   5.2724 12326.78  774.030 12151.50  1097.97 12499.94  1091.34  164.163   7.5324  166.551   7.3795 -2.388412 10.54486 
1 1 1    5   17   19 o   91.757   2.7462  3746.55  223.745  3746.55  223.745   0.0000   0.0000   91.757   2.7462  ?   ?       ?      ? 
1 1 1    5   17   20 o  112.724   2.4868  5724.65  243.973  5993.26  319.497  5348.93  377.861  115.984   3.1023  109.464   3.8875 6.520195 4.973650 
1 1 1    5   17   21 o  152.727   3.4409 10458.10  466.356 10975.70  666.862  9962.67  652.430  156.444   4.8006  149.009   4.9310 7.435379 6.881877 
1 1 1    5   17   22 o  111.329   2.3923  5513.23  232.899  5409.98  302.752  5662.91  364.522  110.112   3.0965  112.547   3.6476 -2.435730 4.784662 
1 1 1    5   17   23 o  120.588   3.1005  6431.02  294.055  6323.57  342.502  6732.31  573.505  118.993   3.2416  122.184   5.2862 -3.190376 6.200907 
1 1 1    5   17   24 o  116.781   2.9847  5869.46  277.355  5563.55  322.855  6731.12  541.859  111.519   3.2604  122.042   5.0003 -10.52246 5.969326 
1 1 1    5   17   25 o   92.989   2.1621  3851.08  176.800  3748.11  232.964  3990.94  271.502   91.573   2.8651   94.405   3.2389 -2.831955 4.324215 
1 1 1    5   17   26 o   10.823   1.6959   54.718   14.560   56.694   16.986   49.246   28.269   11.285   1.6951   10.360   2.9378 0.9256487 3.391779 
1 1 1    5   17   27 o   99.372   4.7764  4484.06  421.453   0.0000   0.0000  4484.06  421.453  ?   ?    99.372   4.7764      ?      ? 
1 1 1    5   17   28 o   73.757   3.0165  2468.65  196.999  2273.86  279.952  2659.72  277.265   70.804   4.4529   76.710   4.0706 -5.905846 6.033058 
1 1 1    5   17   29 o   68.383   2.0012  2101.99  121.039  2014.18  176.897  2179.28  165.976   67.002   2.9733   69.763   2.6794 -2.760567 4.002476 
1 1 1    5   17   30 o   8.1998   2.2675   20.005   22.072   2.4762   45.327   25.453   25.270   8.3498   3.5358   8.0498   2.8397 0.3000298 4.534998 
1 1 1    5   17   31 o   34.136   1.5890  521.524   48.145  507.080   68.354  535.745   67.822   33.662   2.2868   34.610   2.2069 -0.9477425 3.178074 
1 1 1    5   17   32 o   47.076   1.7413  991.676   71.259  1004.04  113.225  983.569   91.696   47.272   2.6975   46.881   2.2028 0.3915253 3.482611 
1 1 1    5   17   33 o   33.124   1.8660  496.371   52.567  504.489   65.846  482.103   87.292   33.561   2.2096   32.686   3.0076 0.8748627 3.731998 
1 1 1    5   17   34 o   37.096   1.8014  618.617   58.931  625.166   88.854  613.474   78.742   37.243   2.6869   36.949   2.4001 0.2939034 3.602724 
1 1 1    5   17   35 o   30.025   1.4631  403.187   38.791  422.022   58.513  388.418   51.814   30.634   2.1511   29.417   1.9837 1.216797 2.926140 
1 1 1    5   17   36 o   42.025   2.7247  820.034  101.118  804.012  150.068  833.358  136.848   41.547   4.0678   42.503   3.6260 -0.9563904 5.449363 
1 1 1    5   17   37 o   20.842   3.0949  211.163   55.433  208.221   77.166  214.300   79.684   20.703   4.3365   20.981   4.4169 -0.2774258 6.189851 
1 1 1    5   18    0 o  282.016   12.195 35938.24  3040.83   0.0000   0.0000 35938.24  3040.83  282.016   12.195  282.016   12.195 -0.000000 0.000000 
1 1 1    5   18    1 o   38.873   2.4280  672.200   83.808  670.075  118.410  674.334  118.635   38.811   3.4359   38.935   3.4316 -0.1232643 4.856042 
1 1 1    5   18    2 o  207.666   6.4886 19474.96  1190.50 21696.35  1684.27 17257.01  1682.97  219.703   8.6336  195.630   9.6885 24.07285 12.97713 
1 1 1    5   18    3 o  225.331   9.8382 22909.63  1968.44 22909.63  1968.44   0.0000   0.0000  225.331   9.8382  ?   ?       ?      ? 
1 1 1    5   18    4 o   79.023   3.0881  2790.65  215.455  3143.77  305.517  2441.27  303.889   84.028   4.0947   74.018   4.6238 10.01042 6.176247 
1 1 1    5   18    5 o  103.407   3.3122  4968.14  279.114  5331.99  341.064  4230.37  485.665  109.470   3.5088   97.343   5.6188 12.12690 6.624388 
1 1 1    5   18    6 o  210.917   9.2456 20058.40  1731.54   0.0000   0.0000 20058.40  1731.54  ?   ?   210.917   9.2456      ?      ? 
1 1 1    5   18    7 o  159.200   5.1120 11386.75  720.642 12275.78  1014.83 10482.45  1023.51  165.550   6.9036  152.851   7.5412 12.69931 10.22399 
1 1 1    5   18    8 o  165.055   7.4149 12219.73  1086.72   0.0000   0.0000 12219.73  1086.72  ?   ?   165.055   7.4149      ?      ? 
1 1 1    5   18    9 o  209.823   6.4253 19702.16  1197.10 19702.16  1197.10   0.0000   0.0000  209.823   6.4253  ?   ?       ?      ? 
1 1 1    5   18   10 o  152.598   4.8582 10389.30  658.286 10389.30  658.286   0.0000   0.0000  152.598   4.8582  ?   ?       ?      ? 
1 1 1    5   18   11 o  109.559   3.3643  5465.77  304.424  5672.73  372.090  5046.78  529.423  112.866   3.7128  106.252   5.6115 6.614212 6.728586 
1 1 1    5   18   12 o  204.362   5.4940 18726.99  940.356 18596.06  1151.06 18989.71  1630.55  203.740   6.3626  204.984   8.9584 -1.243958 10.98798 
1 1 1    5   18   13 o   69.669   2.1655  2021.73  118.111  1883.05  135.689  2455.38  239.945   65.084   2.3479   74.253   3.6392 -9.168915 4.330912 
1 1 1    5   18   14 o   25.477   2.5064  315.261   48.218  345.800   57.765  245.092   87.561   27.892   2.3324   23.062   4.4371 4.830305 5.012751 
1 1 1    5   18   15 o  185.171   5.7463 15335.68  944.809 15335.68  944.809   0.0000   0.0000  185.171   5.7463  ?   ?       ?      ? 
1 1 1    5   18   16 o   64.463   2.3530  1918.04  113.774  1981.78  131.041  1722.88  229.305   66.769   2.2103   62.157   4.1547 4.612270 4.706021 
1 1 1    5   18   17 o  126.745   3.8014  7398.44  397.240  7796.69  487.220  6608.77  686.068  132.191   4.1509  121.299   6.3698 10.89188 7.602877 
1 1 1    5   18   18 o   67.986   2.8351  2063.01  171.123  2034.97  242.714  2090.72  241.302   67.523   4.0482   68.448   3.9702 -0.9255753 5.670112 
1 1 1    5   18   19 o   89.025   2.9184  3617.72  215.545  3770.19  264.853  3318.69  370.923   91.971   3.2432   86.079   4.8529 5.891541 5.836835 
1 1 1    5   18   20 o  134.000   3.7206  7959.34  425.043  7672.32  527.303  8491.80  718.198  130.822   4.5393  137.178   5.8962 -6.355576 7.441189 
1 1 1    5   18   21 o   55.497   1.9028  1325.65   87.679  1247.17  105.199  1504.17  158.672   52.931   2.2383   58.062   3.0777 -5.130463 3.805519 
1 1 1    5   18   22 o   90.249   2.5086  3557.57  179.830  3457.21  210.098  3832.57  347.776   88.062   2.6869   92.436   4.2371 -4.374443 5.017230 
1 1 1    5   18   23 o   74.136   1.7311  2449.49  108.620  2446.53  134.594  2455.00  183.938   74.121   2.0450   74.152   2.7936 -0.3109741E-01 3.462131 
1 1 1    5   18   24 o   33.360   1.5387  495.447   45.385  435.304   62.918  560.685   65.529   31.246   2.2677   35.474   2.0804 -4.227488 3.077432 
1 1 1    5   18   25 o   22.977   1.5245  238.670   29.117  225.905   50.381  245.071   35.679   22.492   2.5227   23.463   1.7125 -0.9714909 3.049064 
1 1 1    5   18   26 o  135.742   4.2636  8808.90  468.194  7588.09  823.049  9392.95  569.276  127.438   7.2735  144.047   4.4508 -16.60932 8.527195 
1 1 1    5   18   27 o   25.718   1.4341  294.309   32.749  294.309   32.749   0.0000   0.0000   25.718   1.4341  ?   ?       ?      ? 
1 1 1    5   18   28 o   50.593   1.6230  1135.68   72.655  1044.40   97.970  1247.23  108.306   48.351   2.2819   52.835   2.3086 -4.483189 3.246039 
1 1 1    5   18   29 o   17.507   2.2058  137.373   31.769  149.244   55.115  131.467   38.877   17.878   3.5965   17.136   2.5551 0.7425137 4.411683 
1 1 1    5   18   30 o   25.114   1.5071  282.009   33.571  298.575   47.706  265.757   47.251   25.849   2.0785   24.379   2.1828 1.470032 3.014127 
1 1 1    5   18   31 f   19.178   2.2229  168.674   36.315  166.445   56.553  170.237   47.371   18.891   3.5003   19.464   2.7409 -0.5728931 4.445744 
1 1 1    5   18   32 o   30.483   1.8157  414.092   47.235  405.944   58.887  428.794   79.102   30.111   2.2024   30.855   2.8872 -0.7431850 3.631379 
1 1 1    5   18   33 o   43.776   1.7257  861.756   65.528  857.115  104.278  864.785   84.239   43.622   2.6922   43.929   2.1596 -0.3071098 3.451316 
1 1 1    5   18   34 o   38.940   2.3366  681.864   70.816  715.361  140.034  670.354   82.086   39.313   4.0115   38.566   2.3971 0.7476959 4.673131 
1 1 1    5   18   35 o   13.883   3.5537   79.356   56.477   66.299   78.168   93.616   81.688   13.180   4.9412   14.586   5.1087 -1.406096 7.107336 
1 1 1    5   18   36 o   30.098   1.8297  411.461   48.764  442.559   68.616  379.726   69.315   31.276   2.4707   28.919   2.6993 2.357403 3.659348 
1 1 1    5   19    0 o   34.139   3.5828  534.923  105.870   0.0000   0.0000  534.923  105.870   34.139   3.5828   34.139   3.5828 -0.000000 0.000000 
1 1 1    5   19    1 o  107.052   3.7317  5116.75  354.481  4901.14  501.376  5332.25  501.248  104.784   5.3887  109.320   5.1638 -4.535492 7.463431 
1 1 1    5   19    2 o   88.726   3.2939  3510.93  259.306  3670.79  366.904  3351.41  366.524   90.753   4.5531   86.700   4.7610 4.053528 6.587714 
1 1 1    5   19    3 o   48.972   2.5600  1067.68  111.192  1133.79  158.068  1002.92  156.444   50.476   3.5267   47.468   3.7117 3.008224 5.120049 
1 1 1    5   19    4 o  140.724   6.4900  8861.77  810.954  8861.77  810.954   0.0000   0.0000  140.724   6.4900  ?   ?       ?      ? 
1 1 1    5   19    5 o  158.802   5.0944 11328.76  716.125 12361.79  1013.62 10299.25  1011.89  166.114   6.8720  151.490   7.5225 14.62448 10.18886 
1 1 1    5   19    6 o  114.717   3.9154  5881.11  398.470  6180.32  564.318  5583.58  562.729  117.645   5.4021  111.789   5.6691 5.856346 7.830820 
1 1 1    5   19    7 o   77.715   3.0582  2686.68  211.036  2686.68  211.036   0.0000   0.0000   77.715   3.0582  ?   ?       ?      ? 
1 1 1    5   19    8 o  142.127   6.4583  9049.79  815.046  9049.79  815.046   0.0000   0.0000  142.127   6.4583  ?   ?       ?      ? 
1 1 1    5   19    9 o  154.608   7.0288 10728.26  964.929   0.0000   0.0000 10728.26  964.929  ?   ?   154.608   7.0288      ?      ? 
1 1 1    5   19   10 o   34.476   2.1570  521.739   63.378  504.515   78.610  553.726  107.129   33.684   2.6283   35.269   3.4208 -1.585396 4.313906 
1 1 1    5   19   11 o  172.034   5.4833 13353.57  834.451 14679.46  1180.50 12029.51  1179.68  180.707   7.3571  163.361   8.1327 17.34598 10.96664 
1 1 1    5   19   12 o  145.368   4.7902  9535.43  612.021 11101.00  866.474  7976.67  864.586  157.469   6.1969  133.267   7.3064 24.20183 9.580451 
1 1 1    5   19   13 o  124.649   3.5790  6892.40  373.453  6804.01  456.063  7072.31  650.629  123.559   4.1569  125.740   5.8274 -2.180908 7.158090 
1 1 1    5   19   14 o  140.313   3.6996  8770.69  460.936  8770.69  460.936   0.0000   0.0000  140.313   3.6996  ?   ?       ?      ? 
1 1 1    5   19   15 o   64.982   2.4929  1926.83  133.098  2008.77  162.174  1757.76  232.956   67.196   2.7180   62.769   4.1797 4.426296 4.985712 
1 1 1    5   19   16 o   78.985   3.0791  2789.96  215.415  3018.83  304.926  2561.95  304.360   82.242   4.1756   75.728   4.5263 6.513542 6.158173 
1 1 1    5   19   17 o   36.986   2.0258  609.599   57.395  610.104   66.174  608.066  115.315   37.044   2.0118   36.928   3.5168 0.1158943 4.051576 
1 1 1    5   19   18 o  102.218   3.2399  4807.04  273.596  5061.17  336.053  4307.44  471.182  106.504   3.5535   97.932   5.4185 8.572067 6.479779 
1 1 1    5   19   19 o  115.664   5.5818  6033.40  573.269   0.0000   0.0000  6033.40  573.269  ?   ?   115.664   5.5818      ?      ? 
1 1 1    5   19   20 o   78.187   2.5112  2723.23  174.345  2723.23  174.345   0.0000   0.0000   78.187   2.5112  ?   ?       ?      ? 
1 1 1    5   19   21 o   48.921   1.7699  973.995   72.860  793.650   87.563  1379.89  131.364   42.211   2.3362   55.632   2.6593 -13.42080 3.539732 
1 1 1    5   19   22 o   55.019   1.7663  1344.06   86.011  1506.10  126.033  1202.80  117.672   58.115   2.4424   51.924   2.5522 6.190727 3.532583 
1 1 1    5   19   23 o   43.670   1.4841  851.245   56.309  856.806   72.633  842.869   89.145   43.866   1.8647   43.474   2.3093 0.3920631 2.968184 
1 1 1    5   19   24 o   76.059   1.8470  2547.95  123.321  2357.71  160.520  2821.96  192.647   72.666   2.4878   79.452   2.7307 -6.786644 3.694012 
1 1 1    5   19   25 o   43.778   1.4067  841.755   52.338  812.769   64.674  896.763   89.093   42.725   1.7048   44.831   2.2381 -2.106510 2.813432 
1 1 1    5   19   26 o   76.528   1.8553  2620.76  123.957  2626.00  161.343  2613.22  193.651   76.674   2.3698   76.382   2.8552 0.2915573 3.710599 
1 1 1    5   19   27 o   42.533   2.0818  817.829   65.521  823.118   74.531  799.839  137.467   42.960   1.9538   42.107   3.6767 0.8535919 4.163633 
1 1 1    5   19   28 o   32.353   1.7158  468.273   45.644  468.410   55.026  467.973   81.722   32.406   1.9123   32.299   2.8494 0.1064720 3.431639 
1 1 1    5   19   29 o   42.877   1.4324  817.024   54.387  744.000   74.093  902.335   80.085   40.808   2.0448   44.947   2.0066 -4.138206 2.864892 
1 1 1    5   19   30 o   30.503   1.9685  418.226   53.267  441.284   75.686  395.597   74.981   31.344   2.7194   29.661   2.8469 1.683327 3.937030 
1 1 1    5   19   31 o   11.031   2.0085   55.246   19.882   42.648   26.361   71.866   30.278   9.6642   2.8661   12.398   2.8147 -2.733866 4.017065 
1 1 1    5   19   32 o   36.308   1.7901  593.224   56.705  589.515   88.686  595.789   73.751   36.170   2.7614   36.447   2.2788 -0.2777748 3.580281 
1 1 1    5   19   33 o   53.833   2.8729  1337.12  137.216  1402.78  198.742  1277.32  189.681   55.094   4.0625   52.573   4.0633 2.521824 5.745835 
1 1 1    5   19   34 o   11.252   2.7700   42.358   27.938   81.225   64.922   33.524   30.951   13.481   4.5605   9.0229   3.1455 4.458565 5.540089 
1 1 1    5   19   35 o   26.037   2.6693  316.695   50.183  315.434   57.260  320.872  104.202   26.411   2.4417   25.664   4.7474 0.7461929 5.338558 
1 1 1    5   19   36 o   48.065   2.3053  1011.88   93.844  905.485  114.210  1233.00  164.651   44.541   2.8878   51.590   3.5943 -7.049614 4.610652 
1 1 1    5   20    0 o   7.2626   3.1208   33.387   20.627   0.0000   0.0000   33.387   20.627   7.2626   3.1208   7.2626   3.1208 -0.000000 0.000000 
1 1 1    5   20    1 o  105.105   3.6915  4934.35  344.403  4787.27  487.025  5081.48  487.094  103.529   5.2979  106.681   5.1421 -3.152275 7.383032 
1 1 1    5   20    2 o  217.478   6.7688 21421.15  1306.47 20667.72  1847.67 22174.49  1847.58  213.576   9.7429  221.379   9.3990 -7.802948 13.53752 
1 1 1    5   20    3 o   84.616   3.2228  3198.16  241.618  2960.71  342.131  3434.41  341.269   81.463   4.7298   87.769   4.3790 -6.305672 6.445654 
1 1 1    5   20    4 o  122.926   4.1311  6759.17  450.894  6832.61  637.746  6685.77  637.575  123.598   5.8110  122.253   5.8734 1.345100 8.262196 
1 1 1    5   20    5 o   96.472   4.9241  4154.10  421.810  4154.10  421.810   0.0000   0.0000   96.472   4.9241  ?   ?       ?      ? 
1 1 1    5   20    6 o  148.283   6.7946  9862.96  894.622  9862.96  894.622   0.0000   0.0000  148.283   6.7946  ?   ?       ?      ? 
1 1 1    5   20    7 o  228.594   7.2121 23909.34  1448.10 27867.33  2048.60 19956.51  2047.26  248.079   9.2999  209.109   11.026 38.97012 14.42428 
1 1 1    5   20    8 o  240.372   7.5283 26433.40  1595.79 29916.66  2257.25 22952.97  2256.34  256.684   9.9037  224.060   11.341 32.62398 15.05664 
1 1 1    5   20    9 o   60.083   4.0935  1621.74  217.409  1748.14  302.318  1486.35  312.880   62.544   5.4437   57.622   6.1151 4.922119 8.187097 
1 1 1    5   20   10 o  111.527   3.8836  5584.73  381.634  6388.10  540.377  4785.31  539.048  119.618   5.0876  103.435   5.8691 16.18328 7.767272 
1 1 1    5   20   11 o  222.236   9.7687 22406.47  1927.68   0.0000   0.0000 22406.47  1927.68  ?   ?   222.236   9.7687      ?      ? 
1 1 1    5   20   12 o  124.859   5.9257  6982.99  656.963   0.0000   0.0000  6982.99  656.963  ?   ?   124.859   5.9257      ?      ? 
1 1 1    5   20   13 o  129.725   4.3361  7568.17  498.096  8115.97  699.184  7003.66  709.764  134.564   5.8517  124.887   6.4005 9.676735 8.672258 
1 1 1    5   20   14 o  130.662   3.8079  7729.23  412.844  7888.17  504.348  7406.46  718.727  132.930   4.2729  128.395   6.3042 4.534622 7.615826 
1 1 1    5   20   15 o  113.187   3.3031  5892.98  281.593  6047.70  324.392  5419.92  567.209  116.517   3.1354  109.856   5.8148 6.661026 6.606265 
1 1 1    5   20   16 o   80.627   2.8152  2949.72  186.393  3029.90  226.064  2779.47  329.408   82.462   3.0874   78.792   4.7083 3.669403 5.630307 
1 1 1    5   20   17 o  145.755   4.3250  9895.59  517.273 10457.62  632.959  8765.46  897.556  152.702   4.6681  138.807   7.2822 13.89540 8.650005 
1 1 1    5   20   18 o  110.342   5.4455  5489.44  533.537  5489.44  533.537   0.0000   0.0000  110.342   5.4455  ?   ?       ?      ? 
1 1 1    5   20   19 o   68.472   2.8358  2090.75  172.413  2090.75  172.413   0.0000   0.0000   68.472   2.8358  ?   ?       ?      ? 
1 1 1    5   20   20 o   90.265   2.8947  3660.62  218.361  3666.85  267.254  3648.11  378.728   90.549   3.3240   89.980   4.7402 0.5691833 5.789482 
1 1 1    5   20   21 f   90.811   3.0097  3773.07  225.962  3888.21  276.018  3539.11  393.459   93.186   3.3358   88.436   5.0106 4.750504 6.019421 
1 1 1    5   20   22 o   63.146   1.9340  1789.43  107.927  1677.30  157.220  1889.37  148.423   61.244   2.8911   65.049   2.5697 -3.805717 3.868015 
1 1 1    5   20   23 o   81.921   2.2726  3031.85  163.938  2660.28  236.237  3377.00  227.685   76.980   3.4561   86.861   2.9520 -9.881889 4.545248 
1 1 1    5   20   24 o   85.924   2.2203  3298.13  168.995  3629.75  247.035  3006.42  231.692   89.982   3.0919   81.867   3.1873 8.114700 4.440527 
1 1 1    5   20   25 o   59.556   1.5583  1568.01   78.534  1534.47   96.832  1632.47  134.246   58.679   1.8584   60.432   2.5018 -1.752693 3.116532 
1 1 1    5   20   26 o   64.717   2.0575  1756.41   94.512  1681.43  104.678  2087.19  219.858   61.406   1.9198   68.029   3.6397 -6.623192 4.114986 
1 1 1    5   20   27 o   50.580   1.5715  1131.84   69.919  1066.85   91.758  1221.83  107.968   48.880   2.1141   52.279   2.3258 -3.398804 3.143079 
1 1 1    5   20   28 o   35.096   1.6371  538.198   46.277  521.053   54.518  582.398   87.537   34.175   1.7966   36.017   2.7372 -1.841312 3.274103 
1 1 1    5   20   29 o   30.957   1.5748  407.504   39.498  379.609   46.386  481.075   75.331   29.168   1.7910   32.746   2.5908 -3.578133 3.149608 
1 1 1    5   20   30 o   46.816   1.7279  986.256   71.575  911.093  102.646  1057.39   99.857   45.049   2.5661   48.582   2.3148 -3.532299 3.455899 
1 1 1    5   20   31 o   57.642   2.4804  1550.84  118.677  1636.82  146.669  1387.81  201.967   60.281   2.7402   55.003   4.1353 5.277111 4.960749 
1 1 1    5   20   32 o   40.957   3.7250  769.425  135.470   0.0000   0.0000  769.425  135.470  ?   ?    40.957   3.7250      ?      ? 
1 1 1    5   20   33 o   71.827   3.1112  2435.38  195.626  2863.35  275.509  2000.20  277.820   78.609   3.9471   65.044   4.8103 13.56529 6.222404 
1 1 1    5   20   34 o   48.622   2.7010  1094.30  116.305  1060.66  157.911  1134.19  171.942   47.864   3.7155   49.380   3.9214 -1.515869 5.402092 
1 1 1    5   20   35 o   57.569   1.9102  1510.12   97.400  1408.64  138.989  1608.05  136.533   55.606   2.8150   59.531   2.5829 -3.925510 3.820397 
1 1 1    5   21    0 o  170.697   7.7126 13103.88  1163.57   0.0000   0.0000 13103.88  1163.57  170.697   7.7126  170.697   7.7126 -0.000000 0.000000 
1 1 1    5   21    1 o  116.057   3.9754  6027.33  409.307  5732.10  578.703  6322.86  578.992  113.191   5.7578  118.923   5.4830 -5.732193 7.950848 
1 1 1    5   21    2 o  134.808   4.4539  8142.67  533.135  8113.24  754.181  8172.06  753.754  134.562   6.3120  135.054   6.2855 -0.4921875 8.907790 
1 1 1    5   21    3 o  251.491   11.019 28865.38  2460.69 28865.38  2460.69   0.0000   0.0000  251.491   11.019  ?   ?       ?      ? 
1 1 1    5   21    4 o  116.734   5.6392  6093.53  584.526  6093.53  584.526   0.0000   0.0000  116.734   5.6392  ?   ?       ?      ? 
1 1 1    5   21    5 o  137.404   6.3904  8457.49  779.679  8457.49  779.679   0.0000   0.0000  137.404   6.3904  ?   ?       ?      ? 
1 1 1    5   21    6 o  157.463   7.1528 11129.57  1000.09 11129.57  1000.09   0.0000   0.0000  157.463   7.1528  ?   ?       ?      ? 
1 1 1    5   21    7 o  159.070   5.5753 11783.62  743.992 16176.62  1053.77  7417.35  1050.56  190.074   6.2436  128.066   9.2385 62.00868 11.15050 
1 1 1    5   21    8 o  112.637   4.0564  5779.11  393.966  7371.46  558.159  4198.20  556.151  128.499   4.8918   96.775   6.4721 31.72485 8.112848 
1 1 1    5   21    9 o  156.999   5.1251 11152.39  707.737 12896.44  1001.19  9410.41  1000.59  169.501   6.6521  144.496   7.7986 25.00508 10.25028 
1 1 1    5   21   10 o   81.930   4.4838  2996.33  326.195   0.0000   0.0000  2996.33  326.195  ?   ?    81.930   4.4838      ?      ? 
1 1 1    5   21   11 o  120.921   3.6382  6698.83  362.083  6989.30  442.049  6106.61  631.193  125.185   3.9768  116.657   6.0935 8.528053 7.276392 
1 1 1    5   21   12 o  133.395   4.4890  8046.76  526.617  9316.43  744.980  6778.67  744.518  144.107   5.8220  122.683   6.8345 21.42422 8.978094 
1 1 1    5   21   13 o   88.595   3.2487  3506.02  255.323  3297.09  354.984  3729.95  367.505   85.855   4.6565   91.335   4.5315 -5.480095 6.497472 
1 1 1    5   21   14 f  101.150   3.6428  4614.15  325.146  5093.90  453.805  4108.06  466.093  106.652   4.7920   95.649   5.4879 11.00299 7.285634 
1 1 1    5   21   15 o  101.580   3.2120  4712.07  268.322  4870.91  326.488  4381.51  470.977  104.454   3.5201   98.706   5.3737 5.748024 6.423973 
1 1 1    5   21   16 o   42.443   1.7839  801.114   67.231  801.114   67.231   0.0000   0.0000   42.443   1.7839  ?   ?       ?      ? 
1 1 1    5   21   17 o   48.774   2.5190  1059.75  109.095  1059.75  109.095   0.0000   0.0000   48.774   2.5190  ?   ?       ?      ? 
1 1 1    5   21   18 o   67.811   3.9901  2060.89  240.254   0.0000   0.0000  2060.89  240.254  ?   ?    67.811   3.9901      ?      ? 
1 1 1    5   21   19 o   33.403   2.0459  487.004   56.763  467.421   68.387  530.378  101.775   32.381   2.3785   34.425   3.3295 -2.044308 4.091804 
1 1 1    5   21   20 o  132.002   4.4200  7857.62  518.070  7857.62  518.070   0.0000   0.0000  132.002   4.4200  ?   ?       ?      ? 
1 1 1    5   21   21 o   81.444   2.7351  2963.88  187.049  2921.87  229.156  3047.74  323.785   80.756   3.1957   82.132   4.4398 -1.375648 5.470293 
1 1 1    5   21   22 o   61.974   1.6880  1700.35   91.494  1637.12  118.540  1793.54  143.898   60.585   2.2035   63.363   2.5576 -2.778076 3.375911 
1 1 1    5   21   23 o   34.768   1.4495  525.679   44.014  469.502   56.368  613.437   70.453   32.454   1.9561   37.082   2.1397 -4.627880 2.899075 
1 1 1    5   21   24 o   62.656   1.6226  1748.07   86.126  1736.49  106.699  1769.73  145.900   62.413   1.9253   62.900   2.6123 -0.4871712 3.245133 
1 1 1    5   21   25 o   24.063   2.6446  284.451   44.219  299.658   50.385  233.480   92.246   25.906   2.1904   22.221   4.8143 3.684837 5.289183 
1 1 1    5   21   26 o   97.296   2.2566  4260.75  192.877  4270.60  255.094  4247.60  294.714   97.523   2.9458   97.070   3.4192 0.4526825 4.513222 
1 1 1    5   21   27 o   43.169   1.7421  852.757   55.166  867.291   62.707  802.999  116.027   44.113   1.6009   42.225   3.0946 1.888245 3.484163 
1 1 1    5   21   28 o   18.346   1.7025  161.172   21.682  167.751   24.632  138.534   45.692   19.407   1.4294   17.285   3.0905 2.121843 3.405043 
1 1 1    5   21   29 o   42.187   2.0875  795.996   78.197  795.996   78.197   0.0000   0.0000   42.187   2.0875  ?   ?       ?      ? 
1 1 1    5   21   30 o   33.430   2.3747  476.081   68.015  343.384   85.694  701.984  111.810   27.485   3.5114   39.376   3.1979 -11.89112 4.749346 
1 1 1    5   21   31 o   49.792   3.8152  1138.26  168.682   0.0000   0.0000  1138.26  168.682  ?   ?    49.792   3.8152      ?      ? 
1 1 1    5   21   32 o   21.099   1.6146  199.324   30.100  188.915   40.238  212.550   45.357   20.487   2.2119   21.711   2.3528 -1.224392 3.229258 
1 1 1    5   21   33 o   19.228   2.9895  182.204   48.823  197.958   60.930  153.944   81.609   20.772   3.3035   17.684   4.9835 3.088215 5.978974 
1 1 1    5   21   34 o   5.0323   1.6086  -6.7501   13.211  -3.9689   15.013 -16.2989   27.817   4.4556   1.9601   5.6089   2.5511 -1.153303 3.217136 
1 1 1    5   22    1 o   81.342   4.4933  2951.21  324.542  2951.21  324.542   0.0000   0.0000   81.342   4.4933  ?   ?       ?      ? 
1 1 1    5   22    2 o   64.509   4.0375  1854.60  231.270  1854.60  231.270   0.0000   0.0000   64.509   4.0375  ?   ?       ?      ? 
1 1 1    5   22    3 o   94.442   3.4598  3985.53  289.802  3767.32  409.932  4203.54  409.751   91.841   5.0268   97.043   4.7552 -5.202072 6.919591 
1 1 1    5   22    4 o   97.485   4.9924  4244.96  432.147  4244.96  432.147   0.0000   0.0000   97.485   4.9924  ?   ?       ?      ? 
1 1 1    5   22    5 o   49.652   2.4566  1093.58  107.312  1129.01  164.358  1067.25  141.678   50.341   3.6769   48.963   3.2587 1.378185 4.913147 
1 1 1    5   22    6 o  155.485   7.1068 10878.48  981.183 10878.48  981.183   0.0000   0.0000  155.485   7.1068  ?   ?       ?      ? 
1 1 1    5   22    7 o   16.386   3.3337  120.843   50.886  138.960   77.139  106.885   67.708   17.381   4.8264   15.391   4.6000 1.990605 6.667428 
1 1 1    5   22    8 o  133.117   4.4823  8006.06  524.790  9269.59  742.744  6746.46  741.587  143.789   5.8174  122.445   6.8208 21.34386 8.964700 
1 1 1    5   22    9 o   83.431   3.2163  3112.68  237.909  3314.72  336.922  2911.75  335.989   86.150   4.4044   80.712   4.6882 5.438103 6.432563 
1 1 1    5   22   10 o   38.877   2.5823  674.529   88.899  738.921  126.711  612.109  124.756   40.713   3.5051   37.042   3.7930 3.670815 5.164540 
1 1 1    5   22   11 o   72.149   2.5501  2340.74  152.303  2374.95  185.322  2269.55  267.323   73.031   2.8578   71.267   4.2244 1.763794 5.100241 
1 1 1    5   22   12 o   46.704   2.0811  1006.81   81.195  1090.51  101.684  859.562  134.878   49.509   2.3130   43.898   3.4602 5.610519 4.162146 
1 1 1    5   22   13 o   87.844   3.1056  3653.27  219.623  3991.16  267.787  2959.01  383.851   94.589   3.1883   81.100   5.3304 13.48864 6.211140 
1 1 1    5   22   14 o  182.030   5.7032 14960.58  921.827 14960.58  921.827   0.0000   0.0000  182.030   5.7032  ?   ?       ?      ? 
1 1 1    5   22   15 o  159.665   5.4888 11500.66  778.172 11500.66  778.172   0.0000   0.0000  159.665   5.4888  ?   ?       ?      ? 
1 1 1    5   22   17 o  112.084   4.1643  5828.12  403.110  7222.39  563.804  4369.96  576.578  126.443   5.0217   97.725   6.6446 28.71789 8.328695 
1 1 1    5   22   18 o  105.848   4.2620  5376.54  377.025  6965.09  514.359  3531.96  554.261  124.211   4.6636   87.485   7.1350 36.72554 8.523956 
1 1 1    5   22   19 o   31.535   2.3597  444.972   60.804  443.775   72.891  447.712  110.253   31.524   2.6041   31.546   3.9360 -0.2209282E-01 4.719496 
1 1 1    5   22   20 o   6.9948   2.1787  -9.3476   22.255 -13.0914   25.353   3.2221   46.456   5.4830   2.4702   8.5065   3.5897 -3.023481 4.357495 
1 1 1    5   22   21 o   43.882   2.2351  884.349   75.494  907.037   87.864  820.361  147.559   45.094   2.1944   42.670   3.8945 2.423100 4.470180 
1 1 1    5   22   22 o   48.039   2.2329  1070.49   77.650  1097.74   88.041  975.041  164.762   49.617   1.9983   46.462   3.9937 3.155296 4.465769 
1 1 1    5   22   23 o   53.277   1.6514  1264.73   77.542  1241.86  103.117  1294.50  117.634   52.743   2.2018   53.812   2.4619 -1.069332 3.302866 
1 1 1    5   22   24 o   29.143   2.4035  403.107   51.113  421.012   58.454  344.950  105.347   30.711   2.1436   27.575   4.3026 3.136515 4.806972 
1 1 1    5   22   25 o   53.087   2.2466  1330.43   80.265  1366.57   89.026  1173.47  185.551   55.355   1.8112   50.820   4.1119 4.534664 4.493149 
1 1 1    5   22   26 o   21.610   1.8095  208.353   34.720  208.353   34.720   0.0000   0.0000   21.610   1.8095  ?   ?       ?      ? 
1 1 1    5   22   27 o   54.924   2.0273  1341.05   90.829  1317.17  108.364  1397.44  166.537   54.249   2.2496   55.599   3.3734 -1.349926 4.054671 
1 1 1    5   22   28 o   58.262   2.1429  1473.23   93.952  1424.73  106.657  1641.18  198.486   56.430   2.1286   60.093   3.7198 -3.662674 4.285773 
1 1 1    5   22   29 o   25.813   2.0982  298.349   48.090  298.349   48.090   0.0000   0.0000   25.813   2.0982  ?   ?       ?      ? 
1 1 1    5   22   30 o   42.913   2.1531  874.792   61.254  896.773   67.669  775.069  144.131   44.791   1.7014   41.034   3.9557 3.756741 4.306111 
1 1 1    5   22   31 f   26.696   1.4829  318.120   33.879  312.170   42.405  328.620   56.332   26.395   1.8093   26.996   2.3500 -0.6016350 2.965803 
1 1 1    5   22   32 o   41.113   1.8127  770.381   65.361  729.953   98.977  801.644   87.037   40.079   2.7812   42.147   2.3257 -2.068031 3.625450 
1 1 1    5   22   33 o   24.234   1.6447  272.349   34.406  314.602   46.229  219.883   51.515   26.456   1.9679   22.011   2.6358 4.445162 3.289354 
1 1 1    5   23    1 o   66.510   4.0812  1973.51  241.024   0.0000   0.0000  1973.51  241.024  ?   ?    66.510   4.0812      ?      ? 
1 1 1    5   23    2 o  238.763   10.561 26141.48  2239.06   0.0000   0.0000 26141.48  2239.06  ?   ?   238.763   10.561      ?      ? 
1 1 1    5   23    3 o  136.861   4.5349  8422.38  550.682  8795.71  778.792  8049.08  778.771  139.933   6.2678  133.789   6.5555 6.143814 9.069708 
1 1 1    5   23    4 o   57.836   2.7705  1496.36  141.467  1690.78  201.039  1305.66  199.104   61.584   3.6764   54.087   4.1457 7.496445 5.541043 
1 1 1    5   23    5 o  177.756   5.6666 14317.65  894.096 14734.93  1264.49 13900.43  1264.39  180.399   7.8940  175.112   8.1317 5.286758 11.33310 
1 1 1    5   23    6 o  119.993   4.0956  6468.29  435.930  6807.19  616.915  6130.31  616.083  123.168   5.6408  116.817   5.9395 6.350998 8.191229 
1 1 1    5   23    7 o  168.932   7.6745 12934.65  1151.19 12934.65  1151.19   0.0000   0.0000  168.932   7.6745  ?   ?       ?      ? 
1 1 1    5   23    8 o  147.517   4.8884  9878.76  635.339 11291.12  899.586  8473.18  897.429  158.271   6.4011  136.764   7.3900 21.50697 9.776847 
1 1 1    5   23    9 o   70.376   2.9670  2217.20  184.893  2416.25  262.315  2020.68  260.650   73.539   4.0172   67.212   4.3674 6.326988 5.933961 
1 1 1    5   23   10 o   20.946   2.7507  222.607   45.136  260.111   55.014  145.364   78.951   24.169   2.5635   17.724   4.8677 6.444906 5.501396 
1 1 1    5   23   11 o   53.144   2.1077  1260.63   96.147  1263.78  121.434  1255.35  157.405   53.263   2.5676   53.024   3.3432 0.2396774 4.215407 
1 1 1    5   23   12 o  124.073   4.2675  6998.02  466.553  7978.54  659.989  6018.59  659.622  132.968   5.5899  115.179   6.4497 17.78894 8.534945 
1 1 1    5   23   13 o   96.690   4.9890  4206.75  428.332  4206.75  428.332   0.0000   0.0000   96.690   4.9890  ?   ?       ?      ? 
1 1 1    5   23   14 o   7.4344   3.4319 -42.5640   52.914 -42.5640   52.914   0.0000   0.0000   7.4344   3.4319  ?   ?       ?      ? 
1 1 1    5   23   15 o   82.696   3.2365  3089.02  236.712  3390.00  333.996  2785.27  335.531   86.816   4.3327   78.576   4.8091 8.240913 6.472940 
1 1 1    5   23   16 o   20.392   2.9622  165.882   57.034   39.653   72.449  371.601   92.489   11.998   4.6909   28.786   3.6184 -16.78795 5.924327 
1 1 1    5   23   17 o   79.267   2.6439  2728.85  176.844  2539.30  215.324  3121.66  309.973   75.298   3.2205   83.235   4.1940 -7.937485 5.287866 
1 1 1    5   23   18 o   31.324   4.0629  442.152  113.005   0.0000   0.0000  442.152  113.005  ?   ?    31.324   4.0629      ?      ? 
1 1 1    5   23   19 o   64.633   2.5231  1899.34  133.588  1936.79  161.436  1818.00  237.925   65.810   2.7626   63.455   4.2227 2.355061 5.046108 
1 1 1    5   23   20 o   50.733   2.4192  1199.60   97.264  1258.65  115.843  1058.53  179.062   53.076   2.4580   48.389   4.1675 4.687214 4.838341 
1 1 1    5   23   21 o   46.172   2.3711  978.696   89.167  1012.69  107.728  904.747  158.898   47.591   2.5493   44.754   3.9986 2.837421 4.742108 
1 1 1    5   23   22 o   31.714   2.3048  461.676   54.623  470.271   62.602  434.260  111.811   32.455   2.1723   30.972   4.0656 1.482801 4.609585 
1 1 1    5   23   23 o   73.303   2.4706  2415.78  138.723  2410.86  159.940  2430.70  278.719   73.423   2.4532   73.183   4.2891 0.2400665 4.941146 
1 1 1    5   23   24 o   68.208   2.3754  2082.45  143.864  2082.45  143.864   0.0000   0.0000   68.208   2.3754  ?   ?       ?      ? 
1 1 1    5   23   25 o   56.606   1.7951  1429.56   90.228  1429.56   90.228   0.0000   0.0000   56.606   1.7951  ?   ?       ?      ? 
1 1 1    5   23   26 o   77.538   2.5616  2736.03  149.286  2744.69  170.914  2708.19  306.600   78.238   2.4602   76.838   4.4938 1.400780 5.123161 
1 1 1    5   23   27 o   49.092   1.6315  1083.89   70.799  1026.74  103.412  1134.30   97.131   47.844   2.4342   50.340   2.1730 -2.495796 3.263048 
1 1 1    5   23   28 o   11.873   2.5858   64.463   30.798   42.987   46.022   81.880   41.445   10.558   3.8198   13.188   3.4863 -2.630265 5.171580 
1 1 1    5   23   29 o   25.782   1.3736  299.117   31.287  315.068   42.914  281.018   45.712   26.533   1.8215   25.031   2.0566 1.502031 2.747269 
1 1 1    5   23   30 o   29.428   1.6882  350.207   41.396  280.106   49.212  519.844   76.554   24.945   2.2218   33.911   2.5424 -8.965897 3.376398 
1 1 1    5   23   31 o   24.174   1.5293  260.865   31.479  255.221   39.116  271.239   53.031   23.852   1.8469   24.496   2.4381 -0.6436100 3.058640 
1 1 1    5   23   32 o   17.003   2.3364  134.084   32.627  138.744   56.841  131.794   39.845   16.965   3.8601   17.041   2.6332 -0.7592773E-01 4.672743 
1 1 1    5   24    0 o   26.803   2.6750  328.798   62.209   0.0000   0.0000  328.798   62.209   26.803   2.6750   26.803   2.6750 -0.000000 0.000000 
1 1 1    5   24    1 o   83.270   3.2504  3105.05  240.054  2929.62  339.108  3281.26  339.869   80.893   4.7211   85.647   4.4690 -4.754326 6.500845 
1 1 1    5   24    2 o   13.300   3.1852   71.428   44.847   90.217   67.182   56.324   60.232   14.391   4.6298   12.208   4.3758 2.183721 6.370431 
1 1 1    5   24    3 o  140.466   6.5714  8906.36  819.623   0.0000   0.0000  8906.36  819.623  ?   ?   140.466   6.5714      ?      ? 
1 1 1    5   24    4 o   42.770   2.9790  815.007  113.135   0.0000   0.0000  815.007  113.135  ?   ?    42.770   2.9790      ?      ? 
1 1 1    5   24    5 o  110.280   5.4585  5467.66  534.513   0.0000   0.0000  5467.66  534.513  ?   ?   110.280   5.4585      ?      ? 
1 1 1    5   24    6 o   64.762   2.8941  1882.74  165.359  2139.80  234.948  1630.42  232.772   69.188   3.8243   60.335   4.3449 8.853394 5.788194 
1 1 1    5   24    7 o   61.047   2.7381  1655.04  147.461  1945.18  217.964  1410.16  200.243   65.963   3.7213   56.132   4.0176 9.831402 5.476242 
1 1 1    5   24    8 o  121.039   5.8595  6620.90  629.753  6620.90  629.753   0.0000   0.0000  121.039   5.8595  ?   ?       ?      ? 
1 1 1    5   24    9 o   29.496   2.6840  389.210   69.488  471.037  100.782  315.062   95.937   32.468   3.4958   26.523   4.0736 5.944613 5.367916 
1 1 1    5   24   10 o   92.186   3.4682  3839.59  281.785  4375.02  398.786  3305.67  398.223   98.717   4.5495   85.655   5.2359 13.06221 6.936302 
1 1 1    5   24   11 o   75.373   4.3310  2549.34  289.863  2549.34  289.863   0.0000   0.0000   75.373   4.3310  ?   ?       ?      ? 
1 1 1    5   24   12 o  211.318   9.6933 21039.74  1818.83 21039.74  1818.83   0.0000   0.0000  211.318   9.6933  ?   ?       ?      ? 
1 1 1    5   24   13 f   52.024   2.3630  1263.94   97.576  1338.31  116.626  1090.41  178.148   54.788   2.3973   49.260   4.0729 5.528160 4.726010 
1 1 1    5   24   14 o   65.655   2.6316  1996.17  140.292  2098.98  169.925  1776.05  248.643   68.549   2.7917   62.761   4.4617 5.788956 5.263147 
1 1 1    5   24   15 o   42.962   2.6908  827.430  102.490  768.168  141.217  893.385  148.978   41.335   3.8475   44.589   3.7628 -3.253990 5.381625 
1 1 1    5   24   16 o   46.702   2.1899  929.138   81.848  872.088   95.437  1087.78  159.148   44.202   2.4316   49.203   3.6427 -5.001122 4.379743 
1 1 1    5   24   17 o   41.777   1.8137  755.654   65.577  680.114   82.394  886.193  108.313   39.035   2.3771   44.519   2.7400 -5.484280 3.627434 
1 1 1    5   24   18 o   39.986   2.2884  694.370   76.228  654.020   91.783  784.081  136.856   38.238   2.7032   41.734   3.6931 -3.495716 4.576701 
1 1 1    5   24   19 o   71.048   2.7074  2358.22  158.561  2523.05  195.533  2041.67  270.969   75.034   2.9348   67.061   4.5505 7.972595 5.414831 
1 1 1    5   24   20 o   56.915   2.5823  1545.51  117.637  1686.87  142.907  1248.38  207.181   61.398   2.6213   52.433   4.4500 8.965229 5.164695 
1 1 1    5   24   21 o   47.763   2.5403  996.565  106.017  1228.46  168.952  845.951  136.161   52.194   3.6455   43.332   3.5388 8.862320 5.080646 
1 1 1    5   24   23 o  144.307   4.8459  9570.45  620.938  9570.45  620.938   0.0000   0.0000  144.307   4.8459  ?   ?       ?      ? 
1 1 1    5   24   24 o   55.804   2.3096  1400.33  105.669  1418.26  190.600  1392.38  126.967   55.888   3.8408   55.720   2.5662 0.1685982 4.619213 
1 1 1    5   24   25 o   43.782   2.0653  864.458   70.851  860.408  137.186  865.932   82.740   43.566   3.5463   43.998   2.1178 -0.4328232 4.130578 
1 1 1    5   24   26 o   16.690   1.8472  132.174   25.444  150.169   33.048  105.981   39.872   18.323   2.0312   15.057   3.0860 3.266354 3.694489 
1 1 1    5   24   27 o   38.867   1.4235  675.847   49.095  667.494   68.063  684.908   70.886   38.621   1.9847   39.113   2.0410 -0.4916687 2.846926 
1 1 1    5   24   28 o   7.7815   1.8452   27.330   14.813   34.376   16.623   0.1585   32.644   8.5841   2.1775   6.9788   2.9795 1.605256 3.690343 
1 1 1    5   24   29 o   47.384   1.5952  996.735   66.352  922.476   86.369  1103.68  103.650   45.292   2.1476   49.477   2.3593 -4.184231 3.190348 
1 1 1    5   24   30 o   24.886   2.1194  280.037   46.597  246.071   62.809  321.615   69.492   23.212   3.0474   26.561   2.9465 -3.349062 4.238886 
1 1 1    5   24   31 o   59.502   2.8939  1670.98  149.681  1576.94  232.453  1737.59  195.639   57.710   4.5363   61.293   3.5946 -3.583321 5.787833 
1 1 1    5   25    0 o  118.038   5.8003  6284.44  604.589   0.0000   0.0000  6284.44  604.589  118.038   5.8003  118.038   5.8003 -0.000000 0.000000 
1 1 1    5   25    1 o  144.350   4.8259  9502.71  615.728 10527.04  870.895  8478.97  870.647  152.339   6.4383  136.361   7.1906 15.97775 9.651737 
1 1 1    5   25    2 o   52.820   2.7310  1250.18  127.845  1332.92  180.301  1166.52  181.305   54.595   3.7193   51.045   4.0001 3.550190 5.462051 
1 1 1    5   25    3 o   59.040   2.7821  1560.27  145.802  1610.97  206.849  1510.20  205.546   60.000   3.8826   58.080   3.9856 1.919113 5.564132 
1 1 1    5   25    4 o   54.414   2.7166  1326.15  130.982  1430.71  185.876  1223.02  184.605   56.562   3.7009   52.267   3.9777 4.295467 5.433157 
1 1 1    5   25    5 o  109.174   5.4433  5376.02  527.681   0.0000   0.0000  5376.02  527.681  ?   ?   109.174   5.4433      ?      ? 
1 1 1    5   25    6 o   46.259   3.6746  957.081  150.934   0.0000   0.0000  957.081  150.934  ?   ?    46.259   3.6746      ?      ? 
1 1 1    5   25    7 o  113.555   5.5979  5827.08  564.440   0.0000   0.0000  5827.08  564.440  ?   ?   113.555   5.5979      ?      ? 
1 1 1    5   25    8 o   69.255   2.9563  2154.80  179.906  2573.48  259.598  1767.90  249.550   75.791   3.8574   62.720   4.4809 13.07138 5.912584 
1 1 1    5   25    9 o   46.318   2.4927  956.476  102.520  956.476  102.520   0.0000   0.0000   46.318   2.4927  ?   ?       ?      ? 
1 1 1    5   25   10 o   42.466   2.4651  804.214   92.954  804.214   92.954   0.0000   0.0000   42.466   2.4651  ?   ?       ?      ? 
1 1 1    5   25   11 o   55.153   2.3842  1404.75  105.538  1467.90  126.525  1260.32  191.342   57.364   2.4840   52.941   4.0703 4.422184 4.768430 
1 1 1    5   25   12 o   59.028   2.5448  1652.98  119.379  1789.36  143.890  1351.79  213.836   63.314   2.5595   54.743   4.3991 8.570641 5.089528 
1 1 1    5   25   13 o  109.729   3.9070  5489.66  380.581  5332.19  536.389  5649.29  540.075  108.112   5.5875  111.347   5.4625 -3.234276 7.814053 
1 1 1    5   25   14 o   89.529   3.4055  3638.84  270.396  3751.55  377.315  3519.85  387.692   91.012   4.6690   88.046   4.9590 2.966492 6.811087 
1 1 1    5   25   15 o   86.666   2.7805  3266.00  203.347  3027.69  247.480  3761.28  356.768   82.130   3.3935   91.202   4.4055 -9.071579 5.560989 
1 1 1    5   25   16 o   22.107   2.0374  217.895   39.897  239.445   58.497  199.152   54.555   23.127   2.8486   21.087   2.9136 2.039444 4.074756 
1 1 1    5   25   17 o   43.489   2.2728  844.189   77.054  838.825   89.533  859.513  151.315   43.339   2.3266   43.638   3.9051 -0.2992477 4.545588 
1 1 1    5   25   18 o   30.350   1.7369  414.347   45.478  423.214   58.184  400.423   72.911   30.796   2.1278   29.905   2.7458 0.8913536 3.473750 
1 1 1    5   25   19 o   77.278   2.6981  2657.00  175.237  2575.24  214.114  2822.86  304.969   75.704   3.1852   78.851   4.3557 -3.147217 5.396114 
1 1 1    5   25   20 o   73.253   2.7624  2483.94  167.054  2592.61  204.667  2267.04  289.152   75.981   3.0336   70.525   4.6174 5.456810 5.524787 
1 1 1    5   25   21 o   60.899   2.8767  1666.46  155.556  1666.46  155.556   0.0000   0.0000   60.899   2.8767  ?   ?       ?      ? 
1 1 1    5   25   22 o   50.478   2.7465  1161.58  122.558  1265.14  171.608  1053.79  175.090   52.847   3.6571   48.109   4.0988 4.738491 5.493086 
1 1 1    5   25   23 o   41.652   3.8595  788.754  142.739   0.0000   0.0000  788.754  142.739  ?   ?    41.652   3.8595      ?      ? 
1 1 1    5   25   24 o   29.668   2.3406  361.348   53.197  473.624  113.204  329.528   60.265   32.237   3.9548   27.100   2.5045 5.136656 4.681115 
1 1 1    5   25   25 o   28.586   1.8300  361.098   45.966  411.849   71.601  325.520   59.950   30.254   2.6653   26.917   2.5083 3.336573 3.659975 
1 1 1    5   25   26 o   13.857   1.7590   84.191   20.804   64.409   26.707  114.715   33.175   11.733   2.6288   15.981   2.3378 -4.248645 3.517934 
1 1 1    5   25   27 o   13.753   2.0146   89.922   22.803   94.833   27.865   79.966   39.672   14.524   2.1607   12.983   3.4007 1.540709 4.029114 
1 1 1    5   25   28 o   33.951   1.5559  508.414   46.326  456.390   60.038  584.966   72.829   31.863   2.1221   36.039   2.2758 -4.176571 3.111701 
1 1 1    5   25   29 o   11.902   2.2111   65.543   22.606   62.792   27.512   71.259   39.660   11.535   2.7288   12.270   3.4798 -0.7349911 4.422145 
1 1 1    5   25   30 o   13.495   2.1796   79.473   23.028   71.632   26.631  102.712   45.845   12.361   2.5120   14.628   3.5627 -2.266651 4.359208 
1 1 1    5   26    0 o   19.744   5.3582  208.289   81.198   0.0000   0.0000  208.289   81.198   19.744   5.3582   19.744   5.3582 -0.000000 0.000000 
1 1 1    5   26    1 o   60.784   2.8488  1659.51  153.475  1540.82  216.682  1779.01  217.413   58.579   4.1658   62.990   3.8871 -4.411003 5.697693 
1 1 1    5   26    2 o   87.768   3.3782  3477.04  262.586  3186.49  370.817  3769.28  371.890   84.031   4.9698   91.505   4.5770 -7.474342 6.756331 
1 1 1    5   26    3 o   85.206   4.6620  3271.01  352.719   0.0000   0.0000  3271.01  352.719  ?   ?    85.206   4.6620      ?      ? 
1 1 1    5   26    4 o  109.566   4.0509  5468.48  392.253  5267.57  576.828  5641.30  534.990  107.551   6.0402  111.582   5.3997 -4.031242 8.101833 
1 1 1    5   26    5 o   46.945   2.6273  988.253  109.505  1009.34  155.480  967.497  154.255   47.445   3.6906   46.445   3.7404 1.000111 5.254631 
1 1 1    5   26    6 o   31.707   3.6586  450.837  103.006  450.837  103.006   0.0000   0.0000   31.707   3.6586  ?   ?       ?      ? 
1 1 1    5   26    7 o   24.965   3.9379  280.028   87.292  280.028   87.292   0.0000   0.0000   24.965   3.9379  ?   ?       ?      ? 
1 1 1    5   26    8 o   60.944   3.5926  1666.19  194.411  1666.19  194.411   0.0000   0.0000   60.944   3.5926  ?   ?       ?      ? 
1 1 1    5   26    9 o   72.960   4.1669  2398.40  269.954  2398.40  269.954   0.0000   0.0000   72.960   4.1669  ?   ?       ?      ? 
1 1 1    5   26   10 o   28.923   2.5225  391.531   55.547  408.319   64.630  344.073  108.663   30.249   2.4063   27.598   4.4342 2.650503 5.045047 
1 1 1    5   26   11 o  137.497   4.6763  8732.99  570.824  8891.35  805.874  8573.53  808.668  138.808   6.5383  136.186   6.6874 2.622375 9.352576 
1 1 1    5   26   12 o   67.830   2.5242  2042.19  141.144  2000.76  169.712  2135.13  254.184   66.873   2.8581   68.787   4.1615 -1.914421 5.048491 
1 1 1    5   26   13 f   94.531   3.5056  4070.00  291.708  3414.53  406.354  4766.93  419.011   86.510   5.2900  102.552   4.6014 -16.04254 7.011228 
1 1 1    5   26   14 o   52.483   2.5086  1281.53  106.255  1348.79  128.198  1133.91  189.914   54.915   2.6291   50.050   4.2733 4.864864 5.017281 
1 1 1    5   26   15 o   34.484   2.4280  534.139   68.381  533.215   81.979  536.253  123.978   34.521   2.6744   34.447   4.0533 0.7409668E-01 4.856067 
1 1 1    5   26   16 o   23.816   2.8896  269.224   52.364  279.003   61.595  243.735   99.446   24.958   2.7794   22.674   5.0670 2.284004 5.779243 
1 1 1    5   26   17 o   26.232   1.8905  312.542   43.360  259.306   62.812  361.004   59.930   24.044   2.9421   28.420   2.3748 -4.376322 3.780977 
1 1 1    5   26   18 o  112.630   3.3660  5656.12  319.688  5378.53  390.655  6218.87  556.232  108.974   4.0373  116.286   5.3870 -7.311539 6.731930 
1 1 1    5   26   19 o   20.647   4.6894  202.588   84.014  202.588   84.014   0.0000   0.0000   20.647   4.6894  ?   ?       ?      ? 
1 1 1    5   26   20 o   13.368   4.6548   74.351   67.769   74.351   67.769   0.0000   0.0000   13.368   4.6548  ?   ?       ?      ? 
1 1 1    5   26   21 o   55.228   2.9115  1414.58  139.084  1755.94  195.479  1064.61  197.933   62.285   3.5345   48.170   4.6276 14.11481 5.822973 
1 1 1    5   26   22 o   91.380   3.1033  3890.06  235.006  4016.23  288.191  3639.65  406.006   94.177   3.4463   88.583   5.1618 5.594048 6.206505 
1 1 1    5   26   23 o   75.606   3.1779  2635.42  212.543  2887.80  300.477  2382.69  300.685   79.369   4.2636   71.843   4.7135 7.525841 6.355701 
1 1 1    5   26   24 o   37.760   2.4513  663.768   75.991  692.748   92.702  604.401  132.681   39.227   2.6614   36.293   4.1172 2.934517 4.902545 
1 1 1    5   26   25 o   7.4697   2.3488   4.6287   21.763 -92.8626   77.501   12.975   22.676   8.1798   3.8926   6.7596   2.6294 1.420181 4.697503 
1 1 1    5   26   26 o   24.097   2.8925  272.536   49.826  277.118  105.744  271.229   56.490   23.709   5.1687   24.485   2.5983 -0.7751369 5.785005 
1 1 1    5   26   27 o   7.4812   2.0905   9.9568   19.209   1.8912   22.842   29.435   35.497   5.9658   2.5173   8.9966   3.3382 -3.030829 4.180927 
1 1 1    5   26   28 o   36.625   1.9369  586.838   60.362  535.526   74.046  688.482  104.217   34.418   2.4229   38.832   3.0225 -4.413792 3.873737 
1 1 1    5   26   29 o   36.021   1.8154  565.811   53.814  530.381   64.068  650.688   99.164   34.310   2.1030   37.733   2.9597 -3.422863 3.630791 
1 1 1    5   27    0 o  102.685   5.3042  4773.45  480.679   0.0000   0.0000  4773.45  480.679  102.685   5.3042  102.685   5.3042 -0.000000 0.000000 
1 1 1    5   27    1 o   45.475   2.6737  929.838  107.810  871.029  152.103  989.211  152.832   44.013   3.8920   46.937   3.6670 -2.924221 5.347420 
1 1 1    5   27    2 o   49.002   2.7120  1081.97  117.442  957.568  165.423  1208.40  166.762   46.122   4.0393   51.882   3.6199 -5.759914 5.423953 
1 1 1    5   27    3 o  107.862   3.8683  5298.78  370.462  5368.58  523.576  5228.81  524.248  108.593   5.4299  107.130   5.5111 1.462906 7.736697 
1 1 1    5   27    4 o   29.201   3.7522  383.240   97.289  383.240   97.289   0.0000   0.0000   29.201   3.7522  ?   ?       ?      ? 
1 1 1    5   27    5 o   49.319   3.7800  1093.64  165.533  1093.64  165.533   0.0000   0.0000   49.319   3.7800  ?   ?       ?      ? 
1 1 1    5   27    6 o   73.065   4.3209  2410.36  280.329  2410.36  280.329   0.0000   0.0000   73.065   4.3209  ?   ?       ?      ? 
1 1 1    5   27    7 o   31.721   2.6237  452.024   73.626  506.829  106.078  401.082  102.271   33.591   3.5565   29.851   3.8584 3.739683 5.247421 
1 1 1    5   27    8 o   13.835   3.1761   80.311   40.707   77.020   47.262   89.770   80.118   12.981   3.8347   14.688   5.0642 -1.707690 6.352221 
1 1 1    5   27    9 o   30.047   2.4127  391.980   59.063  373.072   69.926  439.055  110.335   28.885   2.7263   31.210   3.9814 -2.325048 4.825400 
1 1 1    5   27   10 o   42.818   2.5658  819.400   97.552  819.400   97.552   0.0000   0.0000   42.818   2.5658  ?   ?       ?      ? 
1 1 1    5   27   11 o   78.917   3.1470  2820.94  220.344  2757.07  304.284  2891.35  319.499   78.000   4.3934   79.834   4.5071 -1.834373 6.294096 
1 1 1    5   27   12 o   70.584   2.9249  2254.55  182.908  2070.23  257.109  2443.42  260.262   67.614   4.2825   73.553   3.9850 -5.938416 5.849741 
1 1 1    5   27   13 o   18.371   3.5086  159.563   58.435  165.786   78.280  151.730   87.819   18.735   4.7106   18.007   5.2011 0.7277641 7.017177 
1 1 1    5   27   14 o   15.968   3.1668  114.645   42.751  110.817   49.724  125.491   83.709   15.373   3.6896   16.562   5.1479 -1.188819 6.333581 
1 1 1    5   27   15 o   83.250   3.0618  3280.21  205.763  3509.26  249.810  2796.92  362.864   88.379   3.1833   78.121   5.2311 10.25877 6.123533 
1 1 1    5   27   16 o   22.122   2.7709  204.312   48.852  175.885   57.222  280.716   93.812   19.770   3.2597   24.475   4.4818 -4.705496 5.541859 
1 1 1    5   27   17 o   51.000   3.7999  1179.02  172.081  1179.02  172.081   0.0000   0.0000   51.000   3.7999  ?   ?       ?      ? 
1 1 1    5   27   18 o   56.024   4.0199  1427.63  199.976  1427.63  199.976   0.0000   0.0000   56.024   4.0199  ?   ?       ?      ? 
1 1 1    5   27   19 o   25.640   2.9489  318.649   59.177  342.266   71.785  268.560  104.542   27.582   2.9310   23.698   5.1179 3.884634 5.897779 
1 1 1    5   27   20 o   43.314   2.3748  835.016   86.330  807.955  105.297  890.507  150.781   42.383   2.7979   44.245   3.8379 -1.861721 4.749525 
1 1 1    5   27   21 f   43.953   2.3915  870.277   87.398  862.032  106.205  887.574  153.827   43.781   2.7320   44.125   3.9261 -0.3440247 4.783071 
1 1 1    5   27   22 o   92.121   3.5084  3857.22  286.980  3857.22  286.980   0.0000   0.0000   92.121   3.5084  ?   ?       ?      ? 
1 1 1    5   27   23 o   31.302   2.8260  448.733   78.428  425.491  107.393  475.294  114.805   30.442   3.9730   32.162   4.0201 -1.719625 5.652053 
1 1 1    5   27   24 o   18.091   3.2054  157.403   48.822  156.382   58.904  159.644   87.264   18.114   3.7842   18.068   5.1748 0.4667854E-01 6.410782 
1 1 1    5   27   25 o   10.592   2.2440   50.023   20.473   52.227   42.159   49.342   23.420   10.933   3.6752   10.251   2.5760 0.6816425 4.488084 
1 1 1    5   27   26 o   28.809   1.7342  373.739   44.229  356.320   59.814  394.754   65.699   28.083   2.3987   29.535   2.5051 -1.452572 3.468348 
1 1 1    5   27   27 o   26.972   1.8627  332.473   39.939  335.652   47.162  324.411   75.101   27.333   1.9432   26.610   3.1784 0.7231903 3.725379 
1 1 1    5   28    0 o  150.811   7.1183 10408.05  948.382   0.0000   0.0000 10408.05  948.382  150.811   7.1183  150.811   7.1183 -0.000000 0.000000 
1 1 1    5   28    1 o   58.945   2.8577  1571.28  148.883  1742.94  210.607  1399.80  210.497   62.223   3.8119   55.668   4.2585 6.555531 5.715351 
1 1 1    5   28    2 f   28.256   3.8508  359.537   96.614  359.537   96.614   0.0000   0.0000   28.256   3.8508  ?   ?       ?      ? 
1 1 1    5   28    3 o   60.710   4.0329  1662.36  217.402  1662.36  217.402   0.0000   0.0000   60.710   4.0329  ?   ?       ?      ? 
1 1 1    5   28    4 o   48.310   2.7135  1055.49  115.788  1170.48  163.021  938.417  164.487   51.018   3.5986   45.602   4.0622 5.416103 5.426943 
1 1 1    5   28    5 o   57.544   2.7960  1495.47  142.544  1613.58  201.992  1378.31  201.184   59.845   3.8012   55.244   4.1013 4.600952 5.591985 
1 1 1    5   28    6 o   44.893   2.7339  906.296  108.453  788.946  149.328  1037.29  157.770   41.798   4.0235   47.989   3.7025 -6.191177 5.467822 
1 1 1    5   28    7 o   82.651   2.8516  3095.02  195.908  3111.61  238.872  3060.94  342.396   83.247   3.2316   82.055   4.6994 1.191666 5.703243 
1 1 1    5   28    8 o   44.572   2.5327  888.199  100.238  888.199  100.238   0.0000   0.0000   44.572   2.5327  ?   ?       ?      ? 
1 1 1    5   28    9 o   42.814   1.8931  802.863   71.097  658.336   93.618  999.803  109.283   38.349   2.7493   47.279   2.6032 -8.930397 3.786188 
1 1 1    5   28   10 o   47.161   2.3817  1009.20   91.298  1022.96  109.495  977.817  165.377   47.819   2.5788   46.504   4.0050 1.314983 4.763377 
1 1 1    5   28   11 o   86.049   4.6035  3370.50  351.739  3370.50  351.739   0.0000   0.0000   86.049   4.6035  ?   ?       ?      ? 
1 1 1    5   28   12 o   21.932   3.0849  259.987   51.566  303.233   60.559  145.938   98.344   26.029   2.6202   17.835   5.5858 8.194033 6.169794 
1 1 1    5   28   13 o   61.980   2.5079  1722.47  128.626  1705.68  155.593  1758.70  228.603   61.676   2.8411   62.284   4.1335 -0.6083069 5.015784 
1 1 1    5   28   14 o  107.148   5.5667  5318.18  529.627   0.0000   0.0000  5318.18  529.627  ?   ?   107.148   5.5667      ?      ? 
1 1 1    5   28   16 o   18.648   2.6507  156.033   43.891  156.033   43.891   0.0000   0.0000   18.648   2.6507  ?   ?       ?      ? 
1 1 1    5   28   17 o   29.147   2.5386  400.440   51.902  411.339   58.287  358.719  114.045   30.327   2.1645   27.966   4.5926 2.361204 5.077147 
1 1 1    5   28   18 o   32.299   2.2831  443.582   55.539  420.791   62.834  524.991  118.755   30.650   2.3088   33.949   3.9395 -3.299437 4.566162 
1 1 1    5   28   19 o   66.184   2.5243  1941.14  138.413  1862.03  166.469  2118.31  249.134   64.289   2.9161   68.080   4.1213 -3.790291 5.048634 
1 1 1    5   28   20 o   68.866   2.5970  2129.33  148.355  2075.38  179.272  2246.57  264.255   67.798   2.9779   69.933   4.2555 -2.135262 5.193997 
1 1 1    5   28   21 o   25.954   1.8729  319.010   40.783  371.258   52.850  242.102   64.120   28.790   2.0674   23.118   3.1236 5.671324 3.745779 
1 1 1    5   28   22 o   74.651   2.8568  2638.56  174.803  2756.71  213.301  2396.95  305.035   77.873   3.0848   71.430   4.8093 6.442574 5.713600 
1 1 1    5   28   23 o   11.353   3.0677   45.536   42.108   56.690   50.801   21.052   75.268   11.561   4.0299   11.146   4.6265 0.4151497 6.135495 
1 1 1    5   28   24 o   51.628   2.8571  1243.01  130.437  1352.76  183.186  1130.14  185.774   54.073   3.8153   49.183   4.2539 4.890129 5.714194 
1 1 1    5   28   25 o   30.082   2.9335  412.524   78.359  412.524   78.359   0.0000   0.0000   30.082   2.9335  ?   ?       ?      ? 
1 1 1    5   28   26 o   26.413   2.7989  338.253   61.519  288.526   96.062  372.828   80.100   24.317   4.6178   28.509   3.1642 -4.192169 5.597852 
1 1 1    5   29    2 o   55.138   2.8358  1382.00  137.530  1595.99  194.439  1167.76  194.555   59.512   3.6795   50.765   4.3161 8.746979 5.671677 
1 1 1    5   29    3 o   35.832   3.7385  578.944  118.946  578.944  118.946   0.0000   0.0000   35.832   3.7385  ?   ?       ?      ? 
1 1 1    5   29    4 o   62.077   2.9420  1743.50  161.788  1587.58  225.514  1908.85  232.240   59.180   4.2915   64.973   4.0255 -5.792580 5.884017 
1 1 1    5   29    5 o   48.588   2.8008  1064.61  119.870  891.928  164.912  1258.06  174.542   44.370   4.1858   52.806   3.7225 -8.436558 5.601596 
1 1 1    5   29    6 o   67.248   2.4730  1982.33  138.195  1888.01  166.374  2192.21  248.184   64.891   2.8875   69.605   4.0156 -4.713997 4.945972 
1 1 1    5   29    7 o   26.103   2.5506  298.939   52.856  289.174   61.699  325.872  102.466   25.408   2.7348   26.797   4.3063 -1.389235 5.101274 
1 1 1    5   29    8 o   34.863   2.2173  522.535   57.497  504.183   64.901  589.478  123.954   33.605   2.1750   36.121   3.8647 -2.516056 4.434665 
1 1 1    5   29    9 o   76.600   2.9192  2759.30  181.329  2932.45  220.341  2395.99  319.176   80.811   3.0707   72.389   4.9656 8.421860 5.838336 
1 1 1    5   29   10 o  128.834   4.4439  7746.01  508.244  7569.55  709.644  7931.84  728.248  127.336   6.2763  130.331   6.2928 -2.994797 8.887726 
1 1 1    5   29   11 o   73.083   3.1679  2444.84  204.189  2105.75  286.259  2796.07  291.342   67.783   4.7561   78.384   4.1859 -10.60136 6.335837 
1 1 1    5   29   12 o   20.308   4.9964  197.132   89.478  197.132   89.478   0.0000   0.0000   20.308   4.9964  ?   ?       ?      ? 
1 1 1    5   29   13 o   66.441   2.9203  1985.26  172.286  1985.26  172.286   0.0000   0.0000   66.441   2.9203  ?   ?       ?      ? 
1 1 1    5   29   14 o   46.521   2.6748  971.472  110.492  971.472  110.492   0.0000   0.0000   46.521   2.6748  ?   ?       ?      ? 
1 1 1    5   29   15 o   89.314   3.0668  3674.29  227.967  3722.23  279.086  3578.18  395.180   90.677   3.4662   87.951   5.0602 2.725899 6.133557 
1 1 1    5   29   16 o   47.603   2.3119  1027.08   97.426  1094.40  136.038  956.204  139.592   49.249   3.1108   45.958   3.4207 3.291492 4.623722 
1 1 1    5   29   17 o   15.570   2.8914  119.266   34.043  126.186   37.068   81.980   86.040   16.767   2.4898   14.373   5.2194 2.394175 5.782814 
1 1 1    5   29   18 o   47.769   2.5928  1033.58  107.570  1011.66  137.840  1067.71  172.033   47.245   3.2858   48.294   4.0118 -1.049435 5.185599 
1 1 1    5   29   19 o   35.145   2.0512  559.483   63.822  583.998   88.279  532.639   92.377   35.981   2.7631   34.308   3.0324 1.673809 4.102446 
1 1 1    5   29   20 o   19.528   3.1775  180.050   50.437  174.495   60.127  193.240   92.650   19.215   3.6577   19.842   5.1969 -0.6265621 6.355055 
1 1 1    5   29   21 o   23.825   3.0615  287.179   56.491  313.036   67.739  228.127  102.368   26.242   2.9071   21.409   5.3889 4.833241 6.123044 
1 1 1    5   29   22 o   32.847   2.0465  490.227   59.679  496.214   85.321  484.492   83.506   33.039   2.9083   32.654   2.8800 0.3852005 4.093016 
1 1 1    5   29   23 o   25.388   3.0017  294.203   67.669  294.203   67.669   0.0000   0.0000   25.388   3.0017  ?   ?       ?      ? 
1 1 1    5   29   24 o   50.991   4.0472  1214.97  183.247  1214.97  183.247   0.0000   0.0000   50.991   4.0472  ?   ?       ?      ? 
1 1 1    5   30    0 o   41.902   3.9324  807.004  143.350   0.0000   0.0000  807.004  143.350   41.902   3.9324   41.902   3.9324 -0.000000 0.000000 
1 1 1    5   30    1 o   29.664   2.9074  395.514   76.263  358.515  102.591  441.213  114.017   28.126   4.1078   31.201   4.1155 -3.074556 5.814744 
1 1 1    5   30    2 f   82.108   4.7333  3076.74  345.094   0.0000   0.0000  3076.74  345.094  ?   ?    82.108   4.7333      ?      ? 
1 1 1    5   30    3 o   12.050   4.8432   33.178   79.278   0.0000   0.0000   33.178   79.278  ?   ?    12.050   4.8432      ?      ? 
1 1 1    5   30    4 o   27.902   4.4845  354.775  111.104   0.0000   0.0000  354.775  111.104  ?   ?    27.902   4.4845      ?      ? 
1 1 1    5   30    5 o   34.248   2.5364  542.913   67.732  558.301   79.470  502.056  129.494   35.306   2.5349   33.190   4.3939 2.115566 5.072720 
1 1 1    5   30    6 o   33.649   2.3980  528.238   56.596  540.056   63.456  482.269  125.151   34.772   2.0552   32.525   4.3334 2.247314 4.796044 
1 1 1    5   30    7 o   12.082   2.5114   29.760   28.908  140.739   61.048  -2.3189   32.822   17.262   4.0522   6.9012   2.9680 10.36130 5.022857 
1 1 1    5   30    8 o   45.966   2.7623  960.776  112.504  983.028  155.326  936.219  163.174   46.565   3.7566   45.367   4.0507 1.198547 5.524533 
1 1 1    5   30    9 o   50.694   4.0346  1169.16  181.611   0.0000   0.0000  1169.16  181.611  ?   ?    50.694   4.0346      ?      ? 
1 1 1    5   30   10 o   43.874   2.3973  900.868   79.887  933.172   92.699  807.627  157.489   45.664   2.2862   42.084   4.2145 3.580128 4.794628 
1 1 1    5   30   11 o   48.272   2.4203  1044.01  103.740  1044.01  103.740   0.0000   0.0000   48.272   2.4203  ?   ?       ?      ? 
1 1 1    5   30   12 f   61.714   2.8613  1713.72  156.797  1713.72  156.797   0.0000   0.0000   61.714   2.8613  ?   ?       ?      ? 
1 1 1    5   30   13 o   65.691   2.9366  1943.71  171.292  1943.71  171.292   0.0000   0.0000   65.691   2.9366  ?   ?       ?      ? 
1 1 1    5   30   14 o   67.685   2.7584  2148.21  151.985  2253.05  184.501  1926.88  268.084   70.707   2.9387   64.663   4.6691 6.044388 5.516872 
1 1 1    5   30   15 o   70.303   2.6834  2247.21  155.857  2235.99  188.611  2271.36  276.749   70.367   3.0187   70.238   4.4374 0.1288605 5.366820 
1 1 1    5   30   16 o   45.132   2.4790  954.922   86.077  986.846  100.484  866.917  166.838   46.876   2.4141   43.388   4.3305 3.487659 4.957965 
1 1 1    5   30   17 o   33.283   2.5240  497.155   69.328  482.857   83.346  529.263  124.903   32.681   2.8722   33.885   4.1513 -1.204082 5.048029 
1 1 1    5   30   18 o   54.334   2.6133  1391.57  115.845  1452.50  140.751  1263.61  203.964   56.623   2.7995   52.045   4.4136 4.577766 5.226515 
1 1 1    5   30   19 o   27.051   3.3550  351.678   78.284  305.676  110.841  397.462  110.579   24.924   5.1776   29.179   4.2680 -4.254894 6.709932 
1 1 1    5   30   20 o   28.505   3.3721  394.813   81.241  291.381  114.669  499.057  115.118   24.200   5.4655   32.810   3.9514 -8.609846 6.744252 
1 1 1    5   30   21 o   16.930   5.4036  138.923   91.655  138.923   91.655   0.0000   0.0000   16.930   5.4036  ?   ?       ?      ? 
1 1 1    5   30   22 o   9.1698   3.8969   5.1454   55.381   5.1454   55.381   0.0000   0.0000   9.1698   3.8969  ?   ?       ?      ? 
1 1 1    5   30   23 o   14.339   4.9227   93.752   75.666   93.752   75.666   0.0000   0.0000   14.339   4.9227  ?   ?       ?      ? 
1 1 1    5   31    0 o   36.339   4.3476  618.825  134.977   0.0000   0.0000  618.825  134.977   36.339   4.3476   36.339   4.3476 -0.000000 0.000000 
1 1 1    5   31    1 o   53.162   2.9380  1290.95  137.984  1140.55  194.514  1443.30  195.771   49.960   4.3847   56.365   3.9116 -6.404743 5.875924 
1 1 1    5   31    2 o   56.360   2.9450  1447.72  147.343  1480.32  208.083  1414.94  208.668   57.015   4.1102   55.705   4.2187 1.310585 5.889909 
1 1 1    5   31    3 o   33.982   2.8549  525.284   85.753  523.921  115.868  526.935  127.513   33.973   3.8411   33.992   4.2247 -0.1934052E-01 5.709778 
1 1 1    5   31    4 o   16.006   3.3799  122.728   54.407  160.866   69.241   61.182   87.960   18.420   4.3100   13.593   5.2077 4.827245 6.759869 
1 1 1    5   31    5 o   46.650   4.0910  991.158  169.458   0.0000   0.0000  991.158  169.458  ?   ?    46.650   4.0910      ?      ? 
1 1 1    5   31    6 o   43.682   4.0751  869.321  158.063   0.0000   0.0000  869.321  158.063  ?   ?    43.682   4.0751      ?      ? 
1 1 1    5   31    7 o   63.532   2.9314  1848.79  164.358  1914.56  223.109  1770.74  243.044   64.882   3.8726   62.182   4.4018 2.700157 5.862889 
1 1 1    5   31    8 o   28.272   2.5268  358.647   63.432  358.647   63.432   0.0000   0.0000   28.272   2.5268  ?   ?       ?      ? 
1 1 1    5   31    9 o   33.076   2.6230  491.342   77.037  491.342   77.037   0.0000   0.0000   33.076   2.6230  ?   ?       ?      ? 
1 1 1    5   31   10 o   23.394   2.9798  264.014   52.576  274.437   61.418  235.432  101.708   24.697   2.8007   22.092   5.2604 2.605259 5.959553 
1 1 1    5   31   11 o   55.639   2.4681  1410.88  109.514  1419.35  129.452  1389.55  205.388   56.202   2.5940   55.077   4.1997 1.125259 4.936259 
1 1 1    5   31   12 o   56.794   2.2834  1472.22  108.959  1498.25  134.719  1422.98  185.275   57.713   2.6289   55.875   3.7343 1.837093 4.566850 
1 1 1    5   31   13 o   65.012   2.5973  1913.54  139.957  1889.86  169.538  1964.19  247.987   64.686   2.9517   65.338   4.2744 -0.6522598 5.194555 
1 1 1    5   31   14 o   52.253   2.8017  1232.83  129.992  1232.83  129.992   0.0000   0.0000   52.253   2.8017  ?   ?       ?      ? 
1 1 1    5   31   15 o   16.486   2.8306  155.536   34.494  172.214   37.316   57.629   90.412   19.584   2.1459   13.389   5.2387 6.195428 5.661181 
1 1 1    5   31   16 o   18.024   2.9358  135.775   35.704  127.490   38.692  183.287   92.656   16.789   2.5954   19.258   5.2668 -2.468849 5.871549 
1 1 1    5   31   17 o   73.165   2.7646  2452.27  168.799  2403.15  205.544  2554.04  295.830   72.550   3.1906   73.780   4.5156 -1.229607 5.529122 
1 1 1    5   31   18 o   27.469   2.6546  323.516   61.327  275.483   73.740  431.264  110.442   24.503   3.3892   30.435   4.0867 -5.932100 5.309232 
1 1 1    5   31   19 o   62.625   4.2983  1841.54  239.016  1841.54  239.016   0.0000   0.0000   62.625   4.2983  ?   ?       ?      ? 
1 1 1    5   31   20 o   54.058   4.2142  1370.79  202.285  1370.79  202.285   0.0000   0.0000   54.058   4.2142  ?   ?       ?      ? 
1 1 1    5   31   21 o   13.973   4.7461   89.185   70.317   89.185   70.317   0.0000   0.0000   13.973   4.7461  ?   ?       ?      ? 
1 1 1    5   32    0 o   31.996   4.6695  490.036  124.408   0.0000   0.0000  490.036  124.408   31.996   4.6695   31.996   4.6695 -0.000000 0.000000 
1 1 1    5   32    1 o   21.484   3.6968  222.546   69.893  233.357   98.632  211.641   99.055   22.024   5.1376   20.943   5.3171 1.081272 7.393685 
1 1 1    5   32    2 o   64.124   3.0665  1884.16  174.567  1926.23  246.871  1842.09  246.879   64.863   4.2864   63.385   4.3865 1.477921 6.133029 
1 1 1    5   32    3 o   41.823   2.8128  884.585   88.809  998.046  105.965  616.790  162.795   47.155   2.5308   36.492   5.0242 10.66327 5.625554 
1 1 1    5   32    4 o   23.520   2.3830  202.952   37.901  181.320   40.966  331.528   99.875   20.118   2.2933   26.922   4.1780 -6.804522 4.765986 
1 1 1    5   32    5 o   16.705   3.7038  128.955   62.621  163.599   86.417   90.650   90.870   18.478   5.1000   14.932   5.3723 3.546270 7.407537 
1 1 1    5   32    6 o   11.012   2.6357   56.675   25.427   56.675   25.427   0.0000   0.0000   11.012   2.6357  ?   ?       ?      ? 
1 1 1    5   32    7 o   54.831   3.7616  1370.46  183.142  1370.46  183.142   0.0000   0.0000   54.831   3.7616  ?   ?       ?      ? 
1 1 1    5   32    8 o   37.163   2.7668  627.022   90.581  598.230  119.715  665.580  138.536   36.223   3.7220   38.103   4.0947 -1.879707 5.533550 
1 1 1    5   32    9 o   26.904   2.7645  347.495   53.315  358.295   61.203  313.509  108.571   28.240   2.4407   25.568   4.9612 2.672291 5.529062 
1 1 1    5   32   10 o   20.243   3.5026  193.799   62.323  158.202   82.194  241.947   95.590   18.110   4.9637   22.375   4.9431 -4.265202 7.005147 
1 1 1    5   32   11 o   17.563   2.3913  139.201   36.162  212.599   55.581   85.329   47.618   21.674   2.8881   13.453   3.8121 8.220587 4.782628 
1 1 1    5   32   12 o   11.435   2.7513   57.709   25.990   62.578   27.381   13.409   82.591   11.537   2.7175   11.334   4.7847 0.2033491 5.502567 
1 1 1    5   32   13 o   21.439   3.1246  219.875   54.025  221.376   64.617  216.387   98.477   21.996   3.3085   20.882   5.3015 1.113237 6.249150 
1 1 1    5   32   14 o   51.246   2.8166  1191.75  128.166  1191.75  128.166   0.0000   0.0000   51.246   2.8166  ?   ?       ?      ? 
1 1 1    5   32   15 o   9.2358   2.4940   32.807   21.786   39.404   22.689 -45.1370   77.989   9.2173   2.6383   9.2543   4.2331 -0.3697014E-01 4.987920 
1 1 1    5   32   16 o   70.592   3.2842  2362.52  202.012  2951.67  292.819  1827.45  279.054   79.450   4.1507   61.733   5.0908 17.71705 6.568439 
1 1 1    5   32   17 o   14.826   5.3584   94.733   90.529   94.733   90.529   0.0000   0.0000   14.826   5.3584  ?   ?       ?      ? 
1 1 1    5   32   18 o   11.226   4.7368   15.788   80.877   15.788   80.877   0.0000   0.0000   11.226   4.7368  ?   ?       ?      ? 
1 1 1    5   33    0 o   18.834   6.5358  211.162   98.655   0.0000   0.0000  211.162   98.655   18.834   6.5358   18.834   6.5358 -0.000000 0.000000 
1 1 1    5   33    1 o   46.973   2.9624  1018.74  122.730  885.213  173.203  1153.41  173.933   43.762   4.4574   50.184   3.9033 -6.422935 5.924822 
1 1 1    5   33    2 o   16.445   3.2753  108.464   45.676   81.385   53.008  186.544   90.011   13.283   4.0912   19.608   5.1159 -6.324800 6.550648 
1 1 1    5   33    3 o   22.837   2.0270  233.584   41.104  233.584   41.104   0.0000   0.0000   22.837   2.0270  ?   ?       ?      ? 
1 1 1    5   33    4 o   12.828   4.0181   75.385   50.886   75.385   50.886   0.0000   0.0000   12.828   4.0181  ?   ?       ?      ? 
1 1 1    5   33    5 o   22.682   2.3111  231.214   46.546  231.214   46.546   0.0000   0.0000   22.682   2.3111  ?   ?       ?      ? 
1 1 1    5   33    6 o   6.2302   2.6577   0.0000   25.936   0.0000   0.0000   0.0000   25.936  ?   ?    6.2302   2.6577      ?      ? 
1 1 1    5   33    7 o   10.189   2.0416   42.978   18.958   29.520   23.310   69.270   32.582   8.2622   2.7317   12.116   3.0350 -3.853951 4.083288 
1 1 1    5   33    8 o   19.174   3.2657  178.674   50.657  180.359   59.368  174.163   97.143   19.548   3.5510   18.801   5.4818 0.7477074 6.531440 
1 1 1    5   33    9 o   27.284   3.2453  361.448   74.531  391.274   97.603  319.730  115.431   29.107   3.7764   25.462   5.2789 3.645681 6.490635 
1 1 1    5   33   10 o   13.774   2.9279   62.827   25.856   55.249   27.185  134.701   83.725   10.836   2.8039   16.712   5.1409 -5.876022 5.855797 
1 1 1    5   33   11 o   26.458   3.2167  332.220   73.554  325.876   98.778  340.116  110.197   26.446   4.2065   26.470   4.8678 -0.2482224E-01 6.433497 
1 1 1    5   33   12 o   29.975   2.8805  413.133   75.482  389.352   97.427  448.841  119.384   29.006   3.7827   30.943   4.3450 -1.937180 5.760908 
1 1 1    5   33   13 o   18.787   5.4172  175.877   95.340   0.0000   0.0000  175.877   95.340  ?   ?    18.787   5.4172      ?      ? 
1 1 1    5   33   14 o   28.702   3.4636  445.110   84.711  780.151  119.584  107.644  120.016   41.239   3.2657   16.164   6.1092 25.07515 6.927297 
1 1 1    5   33   15 o   42.570   4.1267  849.007  155.990  849.007  155.990   0.0000   0.0000   42.570   4.1267  ?   ?       ?      ? 
1 1 1    5   33   16 o   21.383   5.0782  228.393   94.985  228.393   94.985   0.0000   0.0000   21.383   5.0782  ?   ?       ?      ? 
1 1 1    5   34    1 o   16.341   1.9557  119.833   28.377  119.833   28.377   0.0000   0.0000   16.341   1.9557  ?   ?       ?      ? 
1 1 1    5   34    2 o   24.971   2.9815  283.725   66.109  283.725   66.109   0.0000   0.0000   24.971   2.9815  ?   ?       ?      ? 
1 1 1    5   34    3 o   22.882   3.0039  272.433   42.035  283.400   45.749  212.997  106.503   25.118   2.0512   20.646   5.6467 4.472439 6.007709 
1 1 1    5   34    4 o   54.128   2.4632  1309.75  109.930  1253.02  131.661  1440.33  199.752   52.547   2.8218   55.709   4.0382 -3.162125 4.926397 
1 1 1    5   34    5 o   29.711   2.9609  411.942   76.502  415.465   99.107  406.748  120.337   30.015   3.7186   29.406   4.6086 0.6088219 5.921791 
1 1 1    5   34    6 o   17.552   2.8970  116.467   31.736  106.414   33.744  193.472   93.388   15.348   2.4761   19.757   5.2383 -4.408844 5.794030 
1 1 1    5   34    7 o   43.140   2.9779  869.452  113.939  815.859  159.547  925.233  162.771   41.735   4.3053   44.545   4.1152 -2.809929 5.955731 
1 1 1    5   34    8 f   21.868   2.5428  145.418   37.925  106.620   40.888  384.420  101.482   15.001   3.1689   28.734   3.9775 -13.73228 5.085525 
1 1 1    5   34    9 o   16.939   3.3940  128.419   48.857  112.010   57.108  173.221   94.363   15.224   4.1229   18.653   5.3924 -3.429511 6.787973 
1 1 1    5   34   10 o   15.469   3.7647  108.356   62.392   94.755   83.706  125.361   93.592   14.639   5.1679   16.300   5.4759 -1.660488 7.529415 
1 1 1    5   34   11 o   11.021   3.2634   9.2950   55.309 -29.1995   77.293   49.690   79.178   9.6007   4.3204   12.441   4.8921 -2.840310 6.526721 
1 1 1    5   34   12 o   45.840   2.9910  990.846  121.215  1089.86  171.261  891.459  171.586   48.280   3.9949   43.400   4.4525 4.879349 5.981984 
1 1 1    5   34   13 o   46.801   4.2022  1030.65  174.627  1030.65  174.627   0.0000   0.0000   46.801   4.2022  ?   ?       ?      ? 
1 1 1    5   35    0 o   22.369   3.7798  256.023   66.096  137.142   84.527  443.098  106.034   14.314   6.3238   30.424   4.1421 -0.000000 0.000000 
1 1 1    5   35    1 o   37.982   2.1513  653.496   71.270  687.884  112.977  630.766   91.854   38.716   3.2864   37.248   2.7772 1.468430 4.302699 
1 1 1    5   35    2 o   26.565   2.5581  295.499   50.453  272.614   56.512  385.387  111.999   24.523   2.5953   28.607   4.4092 -4.083658 5.116287 
1 1 1    5   35    3 o   16.650   3.4693  116.995   55.963   63.547   69.997  211.684   93.168   12.676   4.6907   20.624   5.1130 -7.948383 6.938684 
1 1 1    5   35    4 o   65.880   3.0365  2045.70  175.975  2093.89  235.505  1984.79  264.793   67.036   3.9565   64.725   4.6073 2.311050 6.072981 
1 1 1    5   35    5 o   31.757   2.7232  477.595   68.401  489.286   80.993  448.515  127.734   32.792   2.7816   30.721   4.6826 2.071560 5.446438 
1 1 1    5   35    6 o   50.946   2.7544  1197.56  123.060  1286.72  192.122  1135.52  160.248   52.388   4.1301   49.505   3.6455 2.883373 5.508868 
1 1 1    5   35    7 o   10.856   2.9136   39.347   29.531   46.838   79.172   38.136   31.827   12.301   4.8744   9.4107   3.1931 2.890424 5.827151 
1 1 1    5   35    8 o   35.001   2.5716  536.586   76.673  684.601  133.309  463.419   93.726   38.284   3.9216   31.718   3.3279 6.565191 5.143279 
1 1 1    6    0    0 o  250.742   10.643 28143.04  2359.91 28143.04  2359.91   0.0000   0.0000  250.742   10.643  250.742   10.643 -0.000000 0.000000 
1 1 1    6    0    1 f   44.617   2.8093  894.642  110.287  894.642  110.287   0.0000   0.0000   44.617   2.8093   44.617   2.8093 -0.000000 0.000000 
1 1 1    6    0    2 o   21.686   1.6974  216.855   31.575  230.671   44.371  202.681   44.941   22.450   2.2798   20.922   2.5154 -0.000000 0.000000 
1 1 1    6    0    3 o   50.949   2.0929  1158.59   94.318  1158.59   94.318   0.0000   0.0000   50.949   2.0929   50.949   2.0929 -0.000000 0.000000 
1 1 1    6    0    4 o  220.898   6.6812 21892.38  1305.00 21704.51  1845.29 22080.35  1845.80  219.934   9.4892  221.861   9.4080 -0.000000 0.000000 
1 1 1    6    0    5 o   20.447   2.4685  193.632   43.084   0.0000   0.0000  193.632   43.084   20.447   2.4685   20.447   2.4685 -0.000000 0.000000 
1 1 1    6    0    6 o  406.218   17.187 74494.36  6174.06   0.0000   0.0000 74494.36  6174.06  406.218   17.187  406.218   17.187 -0.000000 0.000000 
1 1 1    6    0    7 o  103.097   4.7678  4752.57  434.338   0.0000   0.0000  4752.57  434.338  103.097   4.7678  103.097   4.7678 -0.000000 0.000000 
1 1 1    6    0    8 o  541.592   22.883 132668.00 10960.02   0.0000   0.0000 132668.00 10960.02  541.592   22.883  541.592   22.883 -0.000000 0.000000 
1 1 1    6    0    9 o   75.168   3.7987  2528.54  252.066  2528.54  252.066   0.0000   0.0000   75.168   3.7987   75.168   3.7987 -0.000000 0.000000 
1 1 1    6    0   10 o  526.737   15.708 125146.40  7317.00 123930.10 10349.29 126362.00 10346.32  524.122   22.330  529.352   22.099 -0.000000 0.000000 
1 1 1    6    0   11 o  179.393   5.5153 14399.54  873.651 13619.42  1237.29 15175.25  1233.78  174.479   8.0249  184.306   7.5680 -0.000000 0.000000 
1 1 1    6    0   12 o   52.149   2.1873  1219.84  100.245  1326.51  143.676  1118.66  139.933   54.410   2.9946   49.887   3.1889 -0.000000 0.000000 
1 1 1    6    0   13 o  121.640   3.9193  6622.47  420.766  6281.70  597.531  6957.65  592.606  118.487   5.7096  124.792   5.3707 -0.000000 0.000000 
1 1 1    6    0   14 o  617.394   26.226 173392.70 14318.38 173392.70 14318.38   0.0000   0.0000  617.394   26.226  617.394   26.226 -0.000000 0.000000 
1 1 1    6    0   15 o  236.593   10.114 25059.18  2115.85 25059.18  2115.85   0.0000   0.0000  236.593   10.114  236.593   10.114 -0.000000 0.000000 
1 1 1    6    0   16 o   95.853   4.6136  4110.94  390.599  4110.94  390.599   0.0000   0.0000   95.853   4.6136   95.853   4.6136 -0.000000 0.000000 
1 1 1    6    0   17 o   85.273   2.9904  3258.06  224.900  3137.04  321.206  3374.46  314.998   83.687   4.3494   86.860   4.1051 -0.000000 0.000000 
1 1 1    6    0   18 o   10.536   3.0785   60.373   25.010   60.373   25.010   0.0000   0.0000   10.536   3.0785   10.536   3.0785 -0.000000 0.000000 
1 1 1    6    0   19 o  131.746   4.2018  7757.80  488.901  8129.43  706.767  7416.79  677.013  134.788   5.9314  128.705   5.9530 -0.000000 0.000000 
1 1 1    6    0   20 o  263.485   8.1233 31336.31  1890.87 30259.31  2689.87 32388.40  2658.58  258.884   11.757  268.086   11.213 -0.000000 0.000000 
1 1 1    6    0   21 o  125.337   5.9082  7040.81  654.210  7040.81  654.210   0.0000   0.0000  125.337   5.9082  125.337   5.9082 -0.000000 0.000000 
1 1 1    6    0   22 o   14.406   2.2288  100.172   24.373   70.763   31.185  146.330   39.069   11.251   3.5514   17.561   2.6939 -0.000000 0.000000 
1 1 1    6    0   23 o  269.098   7.0936 32829.61  1588.29 33293.46  1949.25 31913.23  2739.78  272.615   8.0685  265.581   11.669 -0.000000 0.000000 
1 1 1    6    0   24 o   48.383   2.0547  1108.54   81.338  1247.58  102.568  872.954  133.515   52.860   2.1939   43.906   3.4747 -0.000000 0.000000 
1 1 1    6    0   25 o   69.015   2.2865  2128.41  133.678  2121.70  166.852  2140.43  223.383   68.938   2.7355   69.092   3.6647 -0.000000 0.000000 
1 1 1    6    0   26 o  117.979   3.3124  6173.42  329.775  6057.57  407.367  6393.69  561.720  116.502   3.9482  119.455   5.3198 -0.000000 0.000000 
1 1 1    6    0   27 o  346.832   9.1191 54744.14  2641.26 54437.33  3238.56 55353.59  4564.39  346.943   10.535  346.722   14.888 -0.000000 0.000000 
1 1 1    6    0   28 o   62.832   2.6187  1763.97  145.525  1763.97  145.525   0.0000   0.0000   62.832   2.6187   62.832   2.6187 -0.000000 0.000000 
1 1 1    6    0   29 o  168.624   4.5449 12739.09  643.117 12606.79  791.115 12996.90  1104.31  167.699   5.3250  169.548   7.3669 -0.000000 0.000000 
1 1 1    6    0   30 f  142.335   4.5955  9153.69  577.844  9079.83  825.997  9224.49  808.668  141.733   6.5959  142.938   6.4007 -0.000000 0.000000 
1 1 1    6    0   31 o   78.130   2.4928  2734.01  164.492  2723.85  204.461  2752.67  276.953   78.041   2.9602   78.218   4.0117 -0.000000 0.000000 
1 1 1    6    0   32 o   77.403   4.1268  2701.41  281.790  2701.41  281.790   0.0000   0.0000   77.403   4.1268   77.403   4.1268 -0.000000 0.000000 
1 1 1    6    0   33 o   16.794   3.4180  140.224   45.099   0.0000   0.0000  140.224   45.099   16.794   3.4180   16.794   3.4180 -0.000000 0.000000 
1 1 1    6    0   34 o   6.1308   2.4336   8.2626   20.980   46.154   36.225 -10.8611   25.735   8.3709   4.1043   3.8907   2.6163 -0.000000 0.000000 
1 1 1    6    0   35 o   52.098   2.2012  1285.90   93.886  1430.80  117.936  1035.19  155.135   56.529   2.3589   47.668   3.7172 -0.000000 0.000000 
1 1 1    6    0   36 o   99.392   3.0465  4495.47  253.631  4561.07  313.908  4372.12  430.459  100.746   3.5188   98.037   4.9741 -0.000000 0.000000 
1 1 1    6    0   37 o   62.486   2.3510  1819.13  121.676  1951.01  151.988  1583.75  203.049   65.968   2.6039   59.005   3.9151 -0.000000 0.000000 
1 1 1    6    0   38 o   63.627   3.7126  1836.26  208.116  1836.26  208.116   0.0000   0.0000   63.627   3.7126   63.627   3.7126 -0.000000 0.000000 
1 1 1    6    0   39 o   28.678   2.3253  374.184   58.318  374.184   58.318   0.0000   0.0000   28.678   2.3253   28.678   2.3253 -0.000000 0.000000 
1 1 1    6    0   40 o   7.0078   2.6309   32.065   22.304   37.045   27.919   23.281   37.081   7.4743   3.6131   6.5413   3.8251 -0.000000 0.000000 
1 1 1    6    0   41 f   58.684   2.2679  1556.79  112.409  1536.02  139.879  1594.65  188.873   58.323   2.7144   59.046   3.6340 -0.000000 0.000000 
1 1 1    6    0   42 o   80.473   3.1060  2993.96  219.552  2698.50  309.382  3293.71  311.616   76.281   4.6061   84.664   4.1681 -0.000000 0.000000 
1 1 1    6    1    0 o   83.214   2.8401  3086.32  209.297  3086.32  209.297   0.0000   0.0000   83.214   2.8401   83.214   2.8401 -0.000000 0.000000 
1 1 1    6    1    1 f  279.985   5.8919 35068.07  1464.59 35746.38  2071.38 34389.92  2071.11  282.713   8.2514  277.257   8.4127 5.455872 11.78385 
1 1 1    6    1    2 o  190.001   3.7688 16267.11  618.827 15217.54  978.624 16966.42  798.808  184.756   5.9653  195.246   4.6076 -10.49030 7.537572 
1 1 1    6    1    3 o   63.480   1.6655  1790.73   93.833  1861.69  132.943  1720.29  132.458   64.734   2.3128   62.226   2.3973 2.508278 3.331089 
1 1 1    6    1    4 o   89.245   2.5390  3502.08  190.680  3662.38  330.280  3421.95  233.531   90.740   4.0992   87.749   2.9972 2.991226 5.078030 
1 1 1    6    1    5 o  118.062   3.7359  6196.32  391.644   0.0000   0.0000  6196.32  391.644  ?   ?   118.062   3.7359      ?      ? 
1 1 1    6    1    7 o  334.859   9.9718 50411.43  2964.75 51133.86  4192.85 49689.04  4192.74  337.289   14.000  332.430   14.204 4.859131 19.94368 
1 1 1    6    1    8 o  322.639   6.7620 46438.06  1936.70 47691.28  2739.57 45186.05  2738.25  327.011   9.4348  318.267   9.6894 8.743988 13.52407 
1 1 1    6    1    9 o  263.901   6.7629 30889.34  1497.90 30570.01  1835.01 31527.04  2593.14  262.039   7.8865  265.762   10.989 -3.722961 13.52589 
1 1 1    6    1   10 o  441.742   11.324 87531.91  4185.69 87772.10  7253.11 87411.98  5125.24  441.386   18.506  442.098   13.056 -0.7119141 22.64828 
1 1 1    6    1   11 o  186.880   4.0030 15534.05  663.778 14875.43  939.460 16190.61  937.990  182.917   5.7842  190.843   5.5352 -7.926117 8.005959 
1 1 1    6    1   12 o   52.695   1.5355  1233.62   71.813  1200.18  102.080  1266.39  101.047   51.987   2.2113   53.403   2.1310 -1.415169 3.070992 
1 1 1    6    1   13 o  277.094   7.2061 34457.16  1666.78 34810.31  2041.61 33751.31  2886.32  279.503   8.2262  274.685   11.834 4.817444 14.41213 
1 1 1    6    1   14 o  237.926   7.0451 25300.37  1484.30 23006.86  2087.87 27643.94  2110.54  226.958   10.360  248.893   9.5498 -21.93491 14.09022 
1 1 1    6    1   15 o  260.284   7.0932 30944.19  1523.76 28310.53  2646.22 32250.65  1863.77  251.515   11.849  269.054   7.8013 -17.53873 14.18647 
1 1 1    6    1   16 o  222.463   4.7325 22053.12  934.837 22093.29  1322.91 22013.04  1321.21  222.665   6.6910  222.260   6.6946 0.4052277 9.465074 
1 1 1    6    1   17 f   68.028   1.6665  2093.50   98.139  2259.97  128.549  1860.93  151.945   71.334   2.0295   64.722   2.6439 6.611595 3.333052 
1 1 1    6    1   18 o  254.887   6.6627 29049.26  1426.88 28894.90  1752.69 29352.65  2457.12  254.278   7.7627  255.495   10.831 -1.217133 13.32533 
1 1 1    6    1   19 o  192.961   8.4881 16673.37  1454.34 16673.37  1454.34   0.0000   0.0000  192.961   8.4881  ?   ?       ?      ? 
1 1 1    6    1   20 o   59.185   2.1002  1554.76  105.828  1548.33  131.955  1566.35  177.172   59.025   2.5177   59.344   3.3623 -0.3192940 4.200428 
1 1 1    6    1   21 o   68.086   1.6608  2059.96   98.671  2059.75  128.175  2060.27  154.591   68.088   2.1201   68.085   2.5571 0.2914429E-02 3.321675 
1 1 1    6    1   22 o  271.304   4.6696 32942.80  1124.92 32908.50  1592.23 32976.99  1589.51  271.160   6.6130  271.448   6.5947 -0.2880554 9.339223 
1 1 1    6    1   23 f  110.730   2.1135  5453.74  207.790  5401.81  294.853  5504.98  292.876  110.205   3.0131  111.256   2.9647 -1.050591 4.227093 
1 1 1    6    1   24 f   46.129   1.2879  945.168   52.718  992.157   75.201  899.760   73.924   47.256   1.7922   45.001   1.8500 2.255245 2.575756 
1 1 1    6    1   25 o  168.379   3.0142 12638.82  450.645 12775.42  638.146 12502.94  636.474  169.289   4.2453  167.468   4.2802 1.820663 6.028465 
1 1 1    6    1   26 o   43.923   1.2710  857.165   49.565  858.905   70.586  855.472   69.614   43.967   1.8080   43.880   1.7867 0.8754730E-01 2.541907 
1 1 1    6    1   27 o   84.212   1.9470  3143.81  142.835  3096.88  184.248  3214.50  226.121   83.445   2.4867   84.980   2.9967 -1.535629 3.894045 
1 1 1    6    1   28 o  143.882   3.2453  9260.06  414.615  9252.83  588.148  9267.20  584.576  143.823   4.6055  143.942   4.5737 -0.1190491 6.490695 
1 1 1    6    1   29 o  129.543   2.9934  7521.30  343.963  7200.08  489.469  7834.69  483.461  126.777   4.3481  132.308   4.1152 -5.530785 5.986700 
1 1 1    6    1   30 o   57.565   1.5738  1470.11   78.816  1500.04  125.231  1450.48  101.422   58.034   2.4302   57.097   2.0005 0.9374237 3.147679 
1 1 1    6    1   31 o   79.218   2.3007  2777.38  142.402  2869.16  279.857  2745.31  165.418   79.955   3.9419   78.480   2.3738 1.474480 4.601441 
1 1 1    6    1   32 o   25.914   1.5379  283.070   32.151  338.519   61.956  262.635   37.611   27.538   2.5337   24.291   1.7438 3.247538 3.075808 
1 1 1    6    1   33 o   46.945   1.4485  983.583   59.595  990.316   78.377  974.356   91.754   47.151   1.8720   46.739   2.2108 0.4119034 2.896957 
1 1 1    6    1   34 o   10.315   2.3523   45.396   24.066   40.593   30.803   52.923   38.559   9.6675   3.1375   10.963   3.5055 -1.295015 4.704502 
1 1 1    6    1   35 o   81.102   1.9366  2936.54  136.935  2895.24  177.024  2998.06  216.072   80.460   2.4778   81.744   2.9769 -1.284439 3.873150 
1 1 1    6    1   36 o   94.589   2.1828  4053.54  178.927  4164.98  231.145  3886.93  282.629   96.368   2.7013   92.810   3.4295 3.557587 4.365610 
1 1 1    6    1   37 o   28.151   1.4247  357.163   34.708  369.046   44.784  339.292   54.922   28.764   1.7534   27.539   2.2461 1.225080 2.849437 
1 1 1    6    1   38 o   59.338   2.0591  1575.30   96.019  1563.45  112.057  1608.03  186.252   59.115   2.1348   59.561   3.5217 -0.4463196 4.118216 
1 1 1    6    1   39 o   48.503   1.5683  1047.86   65.824  1084.60  106.501  1025.15   83.732   49.138   2.4409   47.869   1.9699 1.268581 3.136672 
1 1 1    6    1   40 o   28.585   1.4898  364.775   36.871  377.504   59.558  356.866   46.950   28.952   2.3168   28.219   1.8738 0.7330513 2.979649 
1 1 1    6    1   41 o   26.192   1.4884  315.041   33.822  267.577   51.024  352.240   45.171   24.352   2.3597   28.032   1.8147 -3.680161 2.976800 
1 1 1    6    1   42 o   34.227   1.4978  524.440   45.256  556.634   68.502  499.506   60.285   35.135   2.1957   33.319   2.0377 1.816223 2.995543 
1 1 1    6    2    0 o  129.407   5.7812  7493.64  661.276  7493.64  661.276   0.0000   0.0000  129.407   5.7812  129.407   5.7812 -0.000000 0.000000 
1 1 1    6    2    1 o  366.472   9.9140 62444.60  2996.39 56928.30  5190.90 65201.15  3669.46  352.376   16.590  380.568   10.859 -28.19174 19.82799 
1 1 1    6    2    2 o  240.270   5.8475 25736.00  1247.54   0.0000   0.0000 25736.00  1247.54  ?   ?   240.270   5.8475      ?      ? 
1 1 1    6    2    3 o   57.997   1.4507  1501.15   72.927  1460.89  115.733  1527.66   93.920   57.346   2.2729   58.648   1.8035 -1.302341 2.901471 
1 1 1    6    2    4 o  226.239   4.3413 22739.33  855.854 22442.89  1105.21 23183.37  1352.65  224.483   5.5447  227.995   6.6815 -3.512497 8.682527 
1 1 1    6    2    5 o  138.968   3.6397  8441.46  426.851  9076.25  739.388  8124.15  522.763  142.773   5.8323  135.163   4.3557 7.609146 7.279320 
1 1 1    6    2    6 o   67.614   3.4700  2031.43  208.328  2031.43  208.328   0.0000   0.0000   67.614   3.4700  ?   ?       ?      ? 
1 1 1    6    2    7 o  224.098   5.3452 22000.36  926.778 23130.23  1858.02 21626.14  1069.30  227.684   9.1903  220.511   5.4611 7.173172 10.69048 
1 1 1    6    2    8 o  168.818   3.2955 12613.16  484.730 12937.72  767.544 12397.83  625.177  170.601   5.0668  167.035   4.2151 3.565445 6.590916 
1 1 1    6    2    9 o  364.185   9.4577 59893.48  2868.74 60959.75  3513.99 57762.78  4967.37  369.606   10.707  358.764   15.593 10.84155 18.91531 
1 1 1    6    2   10 o  271.444   6.8555 32475.21  1564.57 33983.95  2714.69 31724.81  1914.52  275.946   11.079  266.942   8.0771 9.003326 13.71096 
1 1 1    6    2   11 o  341.519   10.145 52262.90  3073.37 54923.04  4346.42 49602.82  4346.38  350.291   13.974  332.747   14.711 17.54398 20.28961 
1 1 1    6    2   12 o  145.562   3.1723  9415.54  409.996  9539.85  580.993  9292.23  578.659  146.519   4.4657  144.604   4.5067 1.915222 6.344508 
1 1 1    6    2   13 o  324.300   6.7972 46935.31  1957.03 47775.45  2764.76 46091.63  2770.57  327.226   9.5154  321.375   9.7089 5.850861 13.59433 
1 1 1    6    2   14 o  311.809   9.1175 43580.55  2521.39 40941.29  3548.97 46270.42  3582.83  302.199   13.226  321.419   12.554 -19.22043 18.23506 
1 1 1    6    2   15 o  195.340   4.1290 16975.13  716.169 17036.35  1013.28 16914.03  1012.35  195.692   5.8314  194.987   5.8471 0.7048340 8.257935 
1 1 1    6    2   16 o  150.866   3.3272 10127.05  445.559  9869.13  632.228 10381.56  628.025  148.952   4.7801  152.779   4.6294 -3.827103 6.654425 
1 1 1    6    2   17 o  151.682   3.9976  9948.37  512.794  9329.99  626.563 11202.81  892.411  144.807   4.8729  158.557   6.3386 -13.75012 7.995201 
1 1 1    6    2   18 o  338.159   6.4456 51117.26  1896.90 51834.93  3004.97 50641.83  2445.80  339.828   9.9585  336.489   8.1859 3.339935 12.89111 
1 1 1    6    2   19 o  159.210   3.5163 11287.82  497.033 11535.97  704.541 11041.95  701.292  160.956   4.9296  157.464   5.0157 3.492325 7.032685 
1 1 1    6    2   20 o  111.780   3.1443  5623.45  262.497  5455.97  543.314  5674.45  299.810  110.586   5.5330  112.973   2.9887 -2.386826 6.288643 
1 1 1    6    2   21 o  176.121   4.5097 14248.52  604.837 14636.32  700.438 13111.61  1199.30  181.281   4.3514  170.961   7.9003 10.32007 9.019436 
1 1 1    6    2   22 o  159.590   4.1337 11617.76  504.866 11862.12  585.043 10904.99  999.185  163.210   4.0370  155.970   7.2147 7.239487 8.267363 
1 1 1    6    2   23 o  169.659   3.0070 12828.18  452.932 12659.25  642.928 12994.63  638.185  168.544   4.2960  170.775   4.2086 -2.230850 6.013977 
1 1 1    6    2   24 o  111.336   2.3693  5563.40  229.172  5758.38  297.918  5280.80  358.666  113.777   2.9489  108.895   3.7093 4.881424 4.738686 
1 1 1    6    2   25 o  103.200   1.9980  4740.06  182.961  4588.56  260.592  4887.34  256.940  101.568   2.8895  104.831   2.7603 -3.263153 3.996034 
1 1 1    6    2   26 o  135.469   2.7684  8156.77  326.980  8069.35  422.973  8286.60  515.462  134.614   3.5386  136.323   4.2584 -1.708755 5.536745 
1 1 1    6    2   27 o   33.891   1.3298  502.454   39.641  454.349   51.894  569.850   61.424   31.975   1.8278   35.807   1.9319 -3.832262 2.659523 
1 1 1    6    2   28 o   25.896   1.8486  297.420   33.934  300.197   76.222  296.734   37.897   25.952   3.3077   25.840   1.6517 0.1119480 3.697146 
1 1 1    6    2   29 o   13.958   2.3198   84.873   25.691  102.642   50.259   78.588   29.891   14.870   3.7940   13.046   2.6704 1.824478 4.639547 
1 1 1    6    2   30 o   58.293   1.5853  1514.54   79.983  1504.73  128.123  1520.80  102.384   58.120   2.4827   58.466   1.9722 -0.3456497 3.170662 
1 1 1    6    2   31 o   50.278   1.7216  1099.75   69.893  1192.73  131.777  1063.36   82.444   51.679   2.8717   48.877   1.8997 2.802368 3.443160 
1 1 1    6    2   32 o   55.642   1.4010  1378.93   69.191  1387.84   99.389  1370.56   96.382   55.814   2.0054   55.470   1.9568 0.3440247 2.801958 
1 1 1    6    2   33 o   6.9836   2.1305 -13.2582   22.104 -25.3288   25.934   18.804   42.266   5.0271   2.3484   8.9400   3.5555 -3.912876 4.261030 
1 1 1    6    2   34 o   61.088   1.6275  1657.36   87.441  1604.16  115.153  1729.81  134.382   59.957   2.1630   62.219   2.4324 -2.262264 3.254976 
1 1 1    6    2   35 o   22.907   1.4740  241.770   28.499  207.191   46.367  262.765   36.129   21.527   2.4257   24.287   1.6753 -2.760195 2.947993 
1 1 1    6    2   36 o   75.564   1.6696  2556.09  111.972  2508.66  159.860  2601.78  156.888   74.864   2.4048   76.263   2.3168 -1.399055 3.339248 
1 1 1    6    2   37 o   21.136   1.9127  202.514   35.292  212.802   46.594  188.669   54.052   21.797   2.4075   20.476   2.9729 1.320433 3.825425 
1 1 1    6    2   38 o   32.135   1.9896  474.569   46.717  482.577   53.036  446.848   98.683   32.877   1.8167   31.393   3.5402 1.484072 3.979126 
1 1 1    6    2   39 o   31.219   2.3741  442.528   65.526  443.544   88.725  441.310   97.188   31.291   3.1933   31.147   3.5141 0.1442184 4.748227 
1 1 1    6    2   40 f   26.832   1.6896  324.571   40.242  335.922   57.268  313.500   56.559   27.300   2.3625   26.364   2.4160 0.9358940 3.379125 
1 1 1    6    2   41 o   13.983   1.9121   87.380   23.043  122.616   35.784   62.418   30.119   16.473   2.4464   11.494   2.9394 4.978951 3.824295 
1 1 1    6    2   42 o   69.910   1.6593  2208.93  103.004  2202.50  145.948  2215.30  145.392   69.805   2.3547   70.016   2.3386 -0.2109070 3.318666 
1 1 1    6    3    0 o   26.542   2.5340  321.352   58.470  321.352   58.470   0.0000   0.0000   26.542   2.5340   26.542   2.5340 -0.000000 0.000000 
1 1 1    6    3    1 o   42.152   2.0024  887.936   64.737  574.581  113.629  1038.53   78.771   35.948   3.5598   48.355   1.8346 -12.40748 4.004751 
1 1 1    6    3    2 o  205.191   5.4447 18971.83  930.089 18361.97  1613.69 19275.22  1138.16  202.459   8.9763  207.923   6.1648 -5.463867 10.88934 
1 1 1    6    3    3 o  135.801   3.7108  8298.20  419.832  7953.38  725.849  8471.56  514.656  133.590   6.1191  138.012   4.1997 -4.421249 7.421607 
1 1 1    6    3    4 o  376.004   11.344 64260.79  3780.11 68774.52  5344.79 59743.34  5346.98  389.530   15.453  362.477   16.613 27.05353 22.68858 
1 1 1    6    3    5 o  214.743   5.6951 20868.33  1016.21 19722.01  1758.59 21443.00  1245.15  210.058   9.4284  219.429   6.3906 -9.370987 11.39014 
1 1 1    6    3    6 o   83.414   4.0386  3092.35  299.129   0.0000   0.0000  3092.35  299.129  ?   ?    83.414   4.0386      ?      ? 
1 1 1    6    3    7 o  284.190   6.9347 36147.55  1510.21 35823.95  3026.36 36254.86  1742.71  282.974   12.044  285.405   6.8766 -2.431305 13.86932 
1 1 1    6    3    8 o  438.611   8.3098 85588.91  3176.60 87812.20  5024.43 84108.48  4100.00  443.087   12.771  434.134   10.636 8.953064 16.61964 
1 1 1    6    3    9 o  294.726   7.0753 38466.82  1605.85 39273.26  3218.72 38199.56  1852.94  296.450   12.228  293.001   7.1221 3.449188 14.15066 
1 1 1    6    3   10 o  238.038   5.9595 25595.10  1079.89 24522.79  2167.31 25949.23  1245.51  234.487   10.409  241.589   5.8061 -7.101608 11.91897 
1 1 1    6    3   11 o  361.810   7.0293 58910.95  2200.50 55793.46  3481.21 60985.48  2839.80  353.579   11.088  370.041   8.6428 -16.46191 14.05859 
1 1 1    6    3   12 o  536.528   13.628 128313.90  6157.67 124512.40  7542.13 135913.41 10663.86  526.215   16.142  546.841   21.962 -20.62646 27.25566 
1 1 1    6    3   13 f  261.559   6.7120 30350.06  1476.73 31077.67  2546.55 29981.41  1812.62  263.702   10.876  259.416   7.8691 4.286072 13.42392 
1 1 1    6    3   14 o  139.479   3.1314  8656.77  387.325  9079.15  544.589  8224.40  550.988  142.931   4.2910  136.027   4.5617 6.903320 6.262763 
1 1 1    6    3   15 o  555.298   14.746 143390.09  6772.58 133283.50 11728.26 148446.30  8295.45  537.341   24.581  573.255   16.297 -35.91327 29.49260 
1 1 1    6    3   16 o  112.191   3.3384  5638.47  308.821  5490.20  546.840  5707.90  374.205  111.061   5.5452  113.321   3.7189 -2.260277 6.676770 
1 1 1    6    3   17 o  391.492   8.1445 68926.98  2830.67 67511.83  4008.20 70335.03  3998.15  387.425   11.651  395.559   11.383 -8.134003 16.28898 
1 1 1    6    3   18 o  168.720   3.3346 12676.32  488.447 12640.26  776.425 12699.95  628.367  168.477   5.1901  168.964   4.1883 -0.4867706 6.669228 
1 1 1    6    3   19 o  108.742   3.0519  5298.56  247.702  5195.90  514.643  5329.51  282.587  107.980   5.3676  109.504   2.9063 -1.523483 6.103866 
1 1 1    6    3   20 o  126.710   2.9152  7147.83  327.954  7129.59  467.152  7165.55  460.515  126.548   4.1574  126.873   4.0878 -0.3245468 5.830413 
1 1 1    6    3   21 o   22.972   1.3352  243.272   26.217  296.322   35.519  179.786   38.857   25.829   1.5487   20.115   2.1755 5.714211 2.670415 
1 1 1    6    3   22 o   73.150   1.7708  2378.16  113.488  2376.83  148.846  2380.00  175.393   73.132   2.2922   73.167   2.6997 -0.3488922E-01 3.541506 
1 1 1    6    3   23 o  199.929   4.8413 17557.15  753.397 17177.26  871.402 18681.81  1499.32  196.185   5.0023  203.673   8.2904 -7.487946 9.682618 
1 1 1    6    3   24 o   55.988   1.5459  1405.18   75.541  1465.55   99.392  1322.61  116.238   57.430   1.9491   54.545   2.4000 2.884315 3.091713 
1 1 1    6    3   25 o  112.742   2.3941  5661.28  235.615  5679.12  306.600  5635.54  368.221  112.985   3.0561  112.499   3.6862 0.4863434 4.788270 
1 1 1    6    3   26 o   81.793   2.0673  2978.29  150.049  2888.77  213.634  3065.45  210.796   80.575   2.9860   83.010   2.8599 -2.435020 4.134592 
1 1 1    6    3   27 o  201.046   4.3080 18143.94  768.905 18582.70  1089.05 17707.84  1085.75  203.493   6.0272  198.599   6.1570 4.893967 8.615984 
1 1 1    6    3   28 o  108.533   2.5791  5255.94  248.524  5210.92  353.076  5300.15  349.878  108.068   3.6795  108.998   3.6150 -0.9307632 5.158201 
1 1 1    6    3   29 o   26.827   1.5004  334.641   32.494  284.280   57.462  358.314   39.397   25.263   2.5617   28.391   1.5628 -3.128805 3.000721 
1 1 1    6    3   30 o   46.767   1.9988  1001.45   67.672  930.188  144.577  1021.44   76.579   45.612   3.5697   47.923   1.7996 -2.310402 3.997687 
1 1 1    6    3   31 o  105.091   2.9333  5046.73  235.614  4802.62  468.293  5129.47  272.635  103.018   5.1194  107.165   2.8651 -4.146194 5.866609 
1 1 1    6    3   32 o   78.733   1.6888  2770.14  117.873  2655.40  169.176  2878.39  164.324   77.132   2.4701   80.333   2.3037 -3.200943 3.377636 
1 1 1    6    3   33 o   8.6328   1.5856   34.140   13.808   9.0549   20.184   56.209   18.932   6.2033   2.4602   11.062   2.0011 -4.858864 3.171245 
1 1 1    6    3   34 o   79.371   1.8957  2803.56  132.182  2718.87  173.529  2920.62  204.019   77.990   2.5058   80.752   2.8453 -2.762581 3.791435 
1 1 1    6    3   35 o   60.424   1.4982  1636.55   80.030  1496.34  114.930  1768.52  111.506   57.883   2.2361   62.966   1.9944 -5.082771 2.996307 
1 1 1    6    3   36 o   27.022   1.4021  325.561   33.330  322.747   44.144  329.293   50.832   26.896   1.8484   27.147   2.1087 -0.2513523 2.804194 
1 1 1    6    3   37 o   61.700   2.0055  1651.01   99.371  1575.18  116.509  1853.42  190.345   59.341   2.2112   64.059   3.3464 -4.718781 4.010911 
1 1 1    6    3   38 o   71.748   1.6475  2307.91  104.900  2258.35  149.783  2355.61  146.958   70.978   2.3766   72.518   2.2823 -1.539383 3.294971 
1 1 1    6    3   39 o   18.902   1.6418  161.192   27.400  176.996   38.242  144.522   39.277   19.872   2.1672   17.932   2.4667 1.940298 3.283527 
1 1 1    6    3   40 o   38.452   1.8607  665.469   54.913  676.269  110.198  661.901   63.337   38.476   3.2255   38.428   1.8562 0.4818344E-01 3.721439 
1 1 1    6    3   41 o   48.347   2.3849  1100.72   93.189  1003.22  166.974  1144.84  112.308   46.394   4.0532   50.300   2.5145 -3.905949 4.769830 
1 1 1    6    3   42 o   17.747   2.2999  146.738   34.425  137.204   44.543  160.881   54.247   17.084   3.0480   18.410   3.4450 -1.326128 4.599864 
1 1 1    6    4    0 o  256.102   7.7242 29449.24  1749.22 29350.33  2477.01 29547.63  2470.53  255.662   10.957  256.543   10.890 -0.000000 0.000000 
1 1 1    6    4    1 o  332.302   8.4701 49339.95  2362.54 50839.81  4094.41 48591.32  2892.68  335.335   13.751  329.268   9.8938 6.066315 16.94027 
1 1 1    6    4    2 o  123.628   3.3307  6704.41  346.272  7092.19  602.139  6512.80  423.261  126.224   5.3724  121.032   3.9384 5.192390 6.661369 
1 1 1    6    4    3 o  140.242   3.0948  8746.04  385.376  8654.68  544.724  8837.60  545.285  139.508   4.3974  140.976   4.3560 -1.468674 6.189672 
1 1 1    6    4    4 o  164.090   4.3230 11956.78  595.772 12082.04  1027.52 11893.35  731.236  164.662   7.0276  163.517   5.0363 1.144867 8.645906 
1 1 1    6    4    6 o   83.193   2.8985  3074.77  214.068  3167.48  305.290  2985.10  300.248   84.426   4.0724   81.959   4.1257 2.467621 5.797059 
1 1 1    6    4    7 o  295.966   5.6721 39021.88  1459.95 38940.18  2309.39 39076.27  1884.24  295.616   8.7980  296.315   7.1614 -0.6984253 11.34415 
1 1 1    6    4    8 o   91.764   2.6221  3661.05  202.148  3983.96  354.420  3505.35  246.104   94.691   4.2153   88.837   3.1199 5.853844 5.244254 
1 1 1    6    4    9 o  191.326   4.9536 16723.03  716.136 15451.57  1439.31 17141.35  825.581  186.254   8.7029  196.398   4.7341 -10.14388 9.907182 
1 1 1    6    4   10 o  207.403   6.2605 19129.29  1152.95   0.0000   0.0000 19129.29  1152.95  ?   ?   207.403   6.2605      ?      ? 
1 1 1    6    4   11 o  410.177   10.587 75429.77  3633.48 75435.13  4450.41 75419.06  6292.43  410.867   12.199  409.486   17.306 1.381317 21.17316 
1 1 1    6    4   12 o  175.699   4.6046 13639.55  681.168 13436.90  836.292 14038.99  1174.12  173.834   5.4180  177.564   7.4469 -3.729645 9.209264 
1 1 1    6    4   13 o  363.980   9.5385 60105.21  2888.58 61457.15  3539.85 57410.80  4997.33  370.851   10.750  357.110   15.760 13.74118 19.07693 
1 1 1    6    4   14 o  362.545   7.5705 58724.15  2436.97 59453.86  3448.19 57995.96  3444.59  364.808   10.645  360.282   10.767 4.526398 15.14102 
1 1 1    6    4   15 o  124.557   3.7536  7159.62  379.234  6250.75  670.674  7586.80  459.799  118.470   6.3756  130.644   3.9636 -12.17381 7.507206 
1 1 1    6    4   16 o   55.590   2.0216  1341.89   97.051  1248.69  121.916  1503.14  160.355   53.018   2.5897   58.163   3.1049 -5.144363 4.043163 
1 1 1    6    4   17 o  343.455   8.9400 53317.15  2559.63 52929.71  4453.96 53508.20  3127.71  341.565   14.685  345.345   10.200 -3.779755 17.88005 
1 1 1    6    4   18 o  228.581   4.8690 23323.00  988.211 23581.15  1402.42 23068.40  1392.72  229.840   6.8717  227.322   6.8998 2.517624 9.737954 
1 1 1    6    4   19 o  135.010   2.4816  8109.44  297.377  7978.50  424.475  8235.65  416.741  133.935   3.5692  136.085   3.4488 -2.149368 4.963233 
1 1 1    6    4   20 o  183.715   3.5963 15032.66  576.345 14971.16  747.597 15122.75  904.895  183.322   4.5927  184.107   5.5353 -0.7850342 7.192532 
1 1 1    6    4   21 o  133.508   3.7182  7994.13  417.292  8085.80  514.896  7818.69  712.317  134.735   4.3038  132.281   6.0645 2.454651 7.436435 
1 1 1    6    4   22 o  127.595   2.6239  7273.56  291.941  7393.78  380.380  7101.25  455.409  128.916   3.3230  126.275   4.0616 2.640488 5.247740 
1 1 1    6    4   23 o   83.901   1.6988  3125.18  126.476  3261.95  182.629  2999.14  175.324   85.663   2.4010   82.139   2.4038 3.523415 3.397536 
1 1 1    6    4   24 o   79.907   2.4298  2850.79  144.826  2827.24  302.016  2857.82  165.040   79.633   4.2712   80.181   2.3181 -0.5477066 4.859697 
1 1 1    6    4   25 o  205.158   4.4009 18842.42  801.691 18966.02  1136.55 18720.03  1130.99  205.829   6.2187  204.487   6.2289 1.341965 8.801737 
1 1 1    6    4   26 o  108.407   3.0955  5224.36  282.084  5184.59  346.375  5302.69  486.084  107.882   3.6159  108.932   5.0254 -1.050972 6.191051 
1 1 1    6    4   27 o   79.095   1.8544  2788.13  128.300  2811.49  167.977  2755.42  198.774   79.509   2.3793   78.682   2.8451 0.8261490 3.708869 
1 1 1    6    4   28 o  156.325   3.1812 11021.11  431.577 11380.82  559.666 10493.42  677.862  159.634   3.9484  153.015   4.9891 6.618729 6.362443 
1 1 1    6    4   29 o  155.897   3.8103 10562.35  459.310 11761.08  932.326 10178.17  527.805  160.990   6.5220  150.803   3.9416 10.18654 7.620606 
1 1 1    6    4   30 o   79.627   2.3105  2727.28  139.984  3037.72  291.492  2634.23  159.592   82.345   3.9866   76.909   2.3370 5.436874 4.621071 
1 1 1    6    4   31 o   45.509   1.2874  918.619   51.821  956.435   77.344  887.814   69.806   46.353   1.8792   44.666   1.7601 1.686493 2.574723 
1 1 1    6    4   32 o  137.844   2.8197  8461.88  338.798  9034.48  539.930  8090.00  435.122  141.493   4.2975  134.195   3.6517 7.298187 5.639440 
1 1 1    6    4   33 o   66.111   1.5353  1948.87   90.068  1964.11  129.911  1934.75  124.984   66.355   2.2049   65.867   2.1370 0.4883575 3.070529 
1 1 1    6    4   34 o   40.301   1.4010  720.137   49.866  687.654   66.581  761.633   75.254   39.278   1.9091   41.324   2.0509 -2.046192 2.801934 
1 1 1    6    4   35 o   99.413   2.2063  4397.89  192.609  4183.24  251.764  4700.82  299.090   96.579   2.9358  102.246   3.2943 -5.667252 4.412667 
1 1 1    6    4   36 o   15.603   2.1249  110.820   28.621   77.700   38.766  150.503   42.434   12.886   3.3551   18.320   2.6085 -5.434104 4.249805 
1 1 1    6    4   37 o   52.636   1.4220  1239.01   66.376  1211.42   95.709  1264.58   92.133   52.061   2.0704   53.211   1.9500 -1.150337 2.844094 
1 1 1    6    4   38 o   6.3698   1.6770   12.169   13.544  -2.1936   20.732   22.863   17.890   5.4475   2.3508   7.2921   2.3923 -1.844572 3.353984 
1 1 1    6    4   39 o   42.832   1.9005  848.680   62.459  782.205  122.302  872.134   72.647   41.501   3.3189   44.164   1.8525 -2.663166 3.800903 
1 1 1    6    4   40 o   48.362   2.4431  1055.89  104.915   0.0000   0.0000  1055.89  104.915  ?   ?    48.362   2.4431      ?      ? 
1 1 1    6    4   41 o   37.752   1.6146  660.658   51.372  581.396   84.447  707.222   64.726   35.799   2.6566   39.705   1.8359 -3.906273 3.229225 
1 1 1    6    4   42 o   28.151   1.3929  355.070   34.750  380.247   51.071  333.366   47.419   29.075   1.9782   27.227   1.9614 1.848343 2.785724 
1 1 1    6    5    0 f   73.551   2.7206  2425.04  176.380  2358.73  252.900  2487.85  246.117   72.546   3.9528   74.557   3.7391 -0.000000 0.000000 
1 1 1    6    5    1 o  270.051   6.8486 32066.44  1559.13 34335.66  2703.38 30935.45  1908.53  276.809   10.999  263.292   8.1635 13.51654 13.69721 
1 1 1    6    5    2 o  195.320   4.9596 16613.56  818.371 18233.02  1420.28 15808.64  1001.30  202.188   7.9111  188.451   5.9839 13.73672 9.919237 
1 1 1    6    5    3 o  270.478   8.0760 32624.47  1939.61   0.0000   0.0000 32624.47  1939.61  ?   ?   270.478   8.0760      ?      ? 
1 1 1    6    5    4 o  391.440   11.823 69324.56  4098.58 74966.96  5793.06 63669.62  5799.49  407.696   16.002  375.185   17.408 32.51065 23.64595 
1 1 1    6    5    5 o  304.508   9.1318 41561.51  2467.17 39730.30  3492.46 43385.71  3485.76  297.746   13.210  311.270   12.612 -13.52448 18.26360 
1 1 1    6    5    6 o  273.338   6.9385 32863.42  1596.31 31925.28  1953.31 34749.90  2769.89  267.730   8.2165  278.945   11.183 -11.21475 13.87700 
1 1 1    6    5    7 o  329.317   6.2464 47966.29  1795.48 50176.05  2838.67 46492.71  2318.09  335.500   9.5288  323.135   8.0791 12.36566 12.49276 
1 1 1    6    5    8 o  313.940   6.5521 43952.20  1824.34 46430.15  2581.18 41478.75  2578.82  322.820   9.0048  305.059   9.5203 17.76114 13.10429 
1 1 1    6    5    9 o  526.200   15.375 124147.60  7183.63   0.0000   0.0000 124147.60  7183.63  ?   ?   526.200   15.375      ?      ? 
1 1 1    6    5   10 o  185.169   4.9331 15358.65  759.625 14953.75  1323.59 15557.52  927.598  183.267   8.1336  187.070   5.5843 -3.802429 9.866115 
1 1 1    6    5   11 o  194.797   6.0189 16940.42  1038.71 15753.96  1477.34 18100.31  1460.71  188.010   8.8494  201.583   8.1606 -13.57300 12.03776 
1 1 1    6    5   12 o  450.051   13.223 91834.27  5268.22 100091.60  7459.37 83616.59  7441.44  470.654   17.849  429.448   19.515 41.20569 26.44638 
1 1 1    6    5   13 o  191.120   5.0787 16285.76  813.874 16332.00  999.258 16194.63  1402.76  191.614   5.8731  190.626   8.2874 0.9881592 10.15745 
1 1 1    6    5   14 o  223.219   5.7177 21983.26  1073.81 22910.18  1858.77 21518.96  1315.54  226.581   9.2389  219.857   6.7388 6.723999 11.43536 
1 1 1    6    5   15 o  106.082   2.9939  4883.39  272.288  4571.25  338.486  5455.77  458.359  101.411   3.7590  110.753   4.6608 -9.342697 5.987770 
1 1 1    6    5   16 o  122.638   3.3957  6615.99  353.114  6445.03  435.904  6942.31  602.245  120.395   4.0775  124.882   5.4311 -4.486137 6.791411 
1 1 1    6    5   17 o  144.874   3.9350  9307.27  472.866  9468.84  837.094  9231.55  573.055  145.708   6.4700  144.041   4.4805 1.667099 7.869945 
1 1 1    6    5   18 o  195.032   4.1403 16954.83  716.832 17475.83  1018.66 16443.75  1008.92  198.008   5.7938  192.056   5.9162 5.952072 8.280663 
1 1 1    6    5   19 o   32.869   1.2207  482.344   35.356  550.383   49.980  414.190   50.022   35.202   1.5990   30.536   1.8449 4.666428 2.441389 
1 1 1    6    5   20 o  158.043   4.0142 11242.12  489.520 11340.76  567.684 10956.07  966.709  159.615   4.0054  156.472   6.9578 3.143356 8.028385 
1 1 1    6    5   21 o   79.422   2.9736  2805.05  209.705  2805.05  209.705   0.0000   0.0000   79.422   2.9736  ?   ?       ?      ? 
1 1 1    6    5   22 o  181.794   7.9184 14849.53  1278.20   0.0000   0.0000 14849.53  1278.20  ?   ?   181.794   7.9184      ?      ? 
1 1 1    6    5   23 o  123.243   2.8157  6766.46  308.120  6814.96  438.044  6718.97  433.485  123.679   3.9887  122.807   3.9753 0.8727036 5.631414 
1 1 1    6    5   24 o   82.801   1.8898  3048.41  137.300  3045.78  180.773  3051.99  211.073   82.769   2.4597   82.832   2.8698 -0.6327820E-01 3.779649 
1 1 1    6    5   25 o   33.417   1.3188  495.389   39.065  483.946   53.442  508.518   57.246   33.004   1.8236   33.830   1.9057 -0.8263550 2.637666 
1 1 1    6    5   26 f   45.150   1.2795  906.577   50.867  900.084   76.948  911.617   67.793   45.003   1.9256   45.296   1.6855 -0.2927475 2.559092 
1 1 1    6    5   27 o   23.208   1.3209  246.187   26.027  266.305   33.158  213.896   42.009   24.482   1.5253   21.933   2.1571 2.549170 2.641869 
1 1 1    6    5   28 o   62.540   1.6483  1745.14   88.658  1720.45  144.092  1760.18  112.466   62.166   2.6104   62.914   2.0132 -0.7483559 3.296526 
1 1 1    6    5   29 o   55.983   2.1874  1384.08   99.259  1433.72  183.943  1363.68  117.897   56.629   3.6581   55.338   2.3993 1.290565 4.374797 
1 1 1    6    5   30 o   41.594   1.6349  772.931   59.862  751.480   90.102  789.881   80.094   41.066   2.4710   42.121   2.1415 -1.055389 3.269791 
1 1 1    6    5   31 o   29.788   1.4464  391.317   35.588  405.862   63.795  384.745   42.880   30.169   2.3815   29.407   1.6422 0.7614040 2.892780 
1 1 1    6    5   32 o   87.562   2.0578  3431.03  156.690  3426.10  247.878  3434.32  202.215   87.442   3.1925   87.683   2.5973 -0.2411957 4.115577 
1 1 1    6    5   33 f   50.962   1.3733  1155.95   62.077  1188.65   90.354  1126.72   85.432   51.641   1.9705   50.283   1.9134 1.357548 2.746614 
1 1 1    6    5   34 o   88.591   2.0572  3536.43  159.172  3630.60  208.769  3405.68  245.990   90.088   2.6098   87.094   3.1809 2.994354 4.114491 
1 1 1    6    5   35 o   43.732   1.7334  814.504   62.138  755.508   73.570  961.336  116.064   41.152   2.0134   46.313   2.8223 -5.160797 3.466881 
1 1 1    6    5   36 o   37.949   1.4081  641.125   47.186  624.585   63.137  662.053   71.017   37.407   1.9009   38.492   2.0778 -1.085484 2.816140 
1 1 1    6    5   37 o   83.501   2.0031  3128.91  144.854  3167.25  232.560  3104.60  185.157   83.801   3.1254   83.200   2.5063 0.6011200 4.006162 
1 1 1    6    5   38 o   43.124   1.8671  844.101   62.237  819.441  122.286  852.722   72.302   42.560   3.2358   43.688   1.8638 -1.128094 3.734222 
1 1 1    6    5   39 o   53.091   1.6041  1262.66   74.037  1279.97  117.644  1251.31   95.269   53.332   2.4843   52.849   2.0301 0.4825401 3.208283 
1 1 1    6    5   40 o   14.410   2.0964   96.794   25.789  106.778   39.084   89.095   34.321   15.062   3.0273   13.757   2.9009 1.304728 4.192814 
1 1 1    6    5   41 o   35.706   1.5816  569.896   47.836  591.443   81.466  558.556   59.098   36.137   2.5388   35.274   1.8868 0.8631287 3.163173 
1 1 1    6    5   42 o   16.623   2.2241  128.870   31.301  142.253   48.638  119.409   40.894   17.328   3.2812   15.918   3.0034 1.409945 4.448249 
1 1 1    6    6    0 o  305.136   9.1118 41808.20  2454.67 44573.29  3476.09 39057.90  3466.78  315.366   12.458  294.907   13.301 -0.000000 0.000000 
1 1 1    6    6    1 o  118.198   2.7008  6208.37  283.432  6117.34  400.635  6299.58  401.032  117.329   3.8455  119.066   3.7932 -1.736366 5.401531 
1 1 1    6    6    2 o  278.024   8.2671 34453.33  2040.89   0.0000   0.0000 34453.33  2040.89  ?   ?   278.024   8.2671      ?      ? 
1 1 1    6    6    3 o   68.829   2.5983  2104.07  158.800   0.0000   0.0000  2104.07  158.800  ?   ?    68.829   2.5983      ?      ? 
1 1 1    6    6    4 o  452.018   13.532 92376.63  5429.73 89990.27  7682.80 94758.01  7674.81  446.074   19.397  457.961   18.874 -11.88730 27.06366 
1 1 1    6    6    5 o  333.068   8.5188 49330.43  2378.42 48832.37  2910.61 50331.38  4126.19  330.906   9.9059  335.230   13.862 -4.324371 17.03752 
1 1 1    6    6    6 o  345.095   10.272 53369.02  3147.46 53470.82  4440.85 53266.25  4461.58  345.437   14.478  344.754   14.575 0.6826477 20.54344 
1 1 1    6    6    7 o  119.881   3.4632  6493.89  341.176  6679.61  414.049  6101.09  602.157  122.620   3.8028  117.142   5.7891 5.478523 6.926416 
1 1 1    6    6    8 o  404.610   8.6226 73147.58  3097.23 74751.59  4376.15 71537.69  4384.15  409.086   12.047  400.135   12.339 8.950195 17.24529 
1 1 1    6    6    9 o  602.533   14.409 164399.00  6656.66 163190.80 13302.16 164802.70  7688.61  598.407   25.035  606.658   14.273 -8.250916 28.81754 
1 1 1    6    6   10 f  108.938   3.5972  5284.79  347.282  5068.30  500.183  5486.28  482.552  106.775   5.2756  111.101   4.8915 -4.325829 7.194361 
1 1 1    6    6   11 o   39.188   3.0538  682.160  106.264  682.160  106.264   0.0000   0.0000   39.188   3.0538  ?   ?       ?      ? 
1 1 1    6    6   12 o  329.193   13.913 48636.46  4066.96 48636.46  4066.96   0.0000   0.0000  329.193   13.913  ?   ?       ?      ? 
1 1 1    6    6   13 o  242.068   7.1738 26169.91  1540.48 27640.61  2188.94 24726.73  2168.36  248.840   9.9067  235.297   10.378 13.54353 14.34758 
1 1 1    6    6   14 f  183.978   4.9138 15168.29  751.384 14840.17  1312.02 15328.42  916.580  182.367   8.1023  185.590   5.5620 -3.222763 9.827666 
1 1 1    6    6   15 o  255.491   6.7041 29466.08  1428.98 30001.07  1753.29 28407.57  2466.22  259.318   7.6144  251.665   11.036 7.653290 13.40817 
1 1 1    6    6   16 o  131.651   3.6027  7646.26  394.464  7909.60  697.624  7522.49  478.260  133.245   5.8964  130.057   4.1414 3.188202 7.205423 
1 1 1    6    6   17 o  192.615   5.8157 16535.15  994.661   0.0000   0.0000 16535.15  994.661  ?   ?   192.615   5.8157      ?      ? 
1 1 1    6    6   18 o   59.282   2.0378  1676.04   92.844  1814.10  109.750  1328.56  174.109   63.907   1.9341   54.657   3.5875 9.249512 4.075605 
1 1 1    6    6   19 o  191.934   5.8489 16538.42  996.328 17141.66  1410.18 15937.16  1407.86  195.466   8.1249  188.402   8.4157 7.064148 11.69780 
1 1 1    6    6   20 o   48.982   1.9452  1091.18   80.408  1153.35  100.918  983.104  133.064   50.947   2.2308   47.016   3.1873 3.930878 3.890439 
1 1 1    6    6   21 o   69.367   2.5528  2255.79  142.758  2448.99  173.743  1854.31  250.460   74.222   2.6363   64.512   4.3723 9.710403 5.105603 
1 1 1    6    6   22 o   22.533   2.1555  225.627   43.126  225.627   43.126   0.0000   0.0000   22.533   2.1555  ?   ?       ?      ? 
1 1 1    6    6   23 o  126.529   3.2920  7127.75  324.935  7112.12  377.931  7172.05  636.285  126.408   3.3671  126.650   5.6580 -0.2416077 6.584064 
1 1 1    6    6   24 o  130.977   3.4527  7634.35  352.235  7609.70  409.251  7704.79  691.816  130.738   3.5254  131.217   5.9377 -0.4789276 6.905382 
1 1 1    6    6   25 o  152.868   3.0877 10519.54  409.777 10929.87  532.674  9924.67  641.369  156.633   3.8300  149.103   4.8444 7.529770 6.175459 
1 1 1    6    6   26 o   51.165   1.5011  1162.35   67.700  1152.34   90.265  1175.23  102.356   50.917   1.9965   51.413   2.2421 -0.4956360 3.002172 
1 1 1    6    6   27 o  162.746   3.6145 11866.43  522.295 11862.43  742.745 11870.34  734.596  162.710   5.1409  162.781   5.0823 -0.7107544E-01 7.229005 
1 1 1    6    6   28 o   41.285   1.5197  757.099   55.364  769.066   83.373  747.659   74.048   41.572   2.2586   40.999   2.0340 0.5737457 3.039488 
1 1 1    6    6   29 o  144.920   2.9858  9388.82  378.019  9280.41  491.166  9546.35  592.057  144.014   3.8409  145.826   4.5724 -1.811798 5.971557 
1 1 1    6    6   30 o   68.609   1.9586  2100.05  118.991  2107.55  175.053  2093.60  162.234   68.710   2.8692   68.508   2.6669 0.2022629 3.917263 
1 1 1    6    6   31 o   43.397   1.6820  844.300   64.165  806.394   96.626  874.200   85.818   42.505   2.5601   44.288   2.1822 -1.783096 3.364008 
1 1 1    6    6   32 o   89.279   2.0531  3558.00  160.431  3516.74  209.343  3616.70  249.730   88.709   2.6577   89.848   3.1302 -1.138344 4.106300 
1 1 1    6    6   33 o   16.428   1.5659  119.128   22.684  101.820   30.478  140.623   33.965   15.102   2.2728   17.753   2.1546 -2.650911 3.131740 
1 1 1    6    6   34 o   63.964   2.1793  1831.65  108.153  1826.45  125.453  1846.68  213.428   63.958   2.2090   63.970   3.7574 -0.1204300E-01 4.358659 
1 1 1    6    6   35 o   71.644   4.2833  2331.86  272.487  2331.86  272.487   0.0000   0.0000   71.644   4.2833  ?   ?       ?      ? 
1 1 1    6    6   36 o   35.415   1.8771  556.284   57.345  536.438   72.350  589.819   94.048   34.615   2.3539   36.215   2.9247 -1.599457 3.754295 
1 1 1    6    6   37 o   17.236   1.6638  133.856   25.278  140.714   34.314  125.718   37.380   17.733   2.1792   16.740   2.5148 0.9933014 3.327686 
1 1 1    6    6   38 o   11.655   2.1894   63.414   23.074   69.213   33.138   57.957   32.147   12.146   3.0709   11.163   3.1214 0.9828672 4.378765 
1 1 1    6    6   39 o   21.403   1.6868  205.847   32.036  215.128   46.261  197.294   44.408   21.866   2.3826   20.939   2.3884 0.9266129 3.373644 
1 1 1    6    6   40 o   67.554   1.8243  2062.08  107.724  2054.88  140.460  2072.36  167.867   67.519   2.3428   67.590   2.7970 -0.7091522E-01 3.648598 
1 1 1    6    6   41 o   52.852   1.8660  1267.81   87.429  1251.72  126.795  1282.39  120.716   52.497   2.7201   53.207   2.5551 -0.7097626 3.731967 
1 1 1    6    7    0 o   95.765   3.3458  4112.67  282.247  3871.81  404.079  4342.13  394.413   92.969   4.9265   98.560   4.5285 -0.000000 0.000000 
1 1 1    6    7    1 o  160.516   4.2743 11351.77  578.082 11795.96  997.162 11126.91  709.469  162.816   6.8973  158.215   5.0501 4.601913 8.548512 
1 1 1    6    7    2 o  277.534   7.1109 33855.63  1664.66 35949.02  2878.19 32803.36  2040.59  283.699   11.426  271.370   8.4686 12.32883 14.22179 
1 1 1    6    7    3 o  456.567   13.940 94532.89  5617.52 82864.26  7948.89 106175.10  7939.88  427.812   20.925  485.321   18.425 -57.50903 27.88060 
1 1 1    6    7    4 o  176.670   4.8810 14055.02  717.124 13399.18  1242.49 14382.63  878.156  173.474   8.0663  179.866   5.4984 -6.392532 9.762032 
1 1 1    6    7    5 o  218.819   4.7338 21325.71  918.275 22678.38  1296.53 19964.20  1300.76  225.804   6.4664  211.834   6.9154 13.97054 9.467693 
1 1 1    6    7    6 o  148.768   3.3125  9842.76  437.183 10260.29  615.963  9418.91  620.603  151.953   4.5652  145.583   4.8009 6.370483 6.624906 
1 1 1    6    7    7 o  212.935   5.4886 20229.96  980.161 20030.96  1686.90 20331.39  1204.32  212.053   8.9590  213.816   6.3433 -1.762909 10.97730 
1 1 1    6    7    8 o  117.277   2.7533  6109.49  286.689  6050.37  402.200  6170.55  408.759  116.701   3.8813  117.854   3.9061 -1.152863 5.506551 
1 1 1    6    7    9 o  289.118   6.1520 37244.39  1579.26 37542.01  2229.13 36944.48  2237.73  290.284   8.6482  287.953   8.7519 2.331512 12.30394 
1 1 1    6    7   10 o  266.034   7.9278 31634.59  1872.71 31530.54  2647.88 31738.72  2648.95  265.594   11.228  266.474   11.195 -0.8805847 15.85553 
1 1 1    6    7   11 o  210.671   6.6637 19907.67  1238.38 17450.85  1762.72 22301.97  1740.15  197.697   10.042  223.644   8.7628 -25.94644 13.32738 
1 1 1    6    7   12 o  180.460   4.9766 14792.17  740.229 13686.02  1293.38 15330.98  902.685  175.244   8.3118  185.675   5.4752 -10.43024 9.953104 
1 1 1    6    7   13 o  266.193   7.2468 32398.52  1590.85 29680.19  2767.21 33740.44  1944.26  257.294   12.112  275.091   7.9596 -17.79758 14.49359 
1 1 1    6    7   14 o   56.667   2.5243  1444.09  125.508  1243.20  182.649  1623.80  172.754   52.883   3.8897   60.451   3.2184 -7.567287 5.048530 
1 1 1    6    7   15 f  206.226   5.4931 19079.11  942.081 18720.77  1644.04 19254.30  1149.53  204.573   9.0506  207.879   6.2276 -3.305603 10.98624 
1 1 1    6    7   16 f  127.178   4.0406  7193.72  456.288   0.0000   0.0000  7193.72  456.288  ?   ?   127.178   4.0406      ?      ? 
1 1 1    6    7   17 o   82.237   2.7223  3075.01  181.140  2842.05  327.089  3178.07  217.545   79.909   4.6098   84.565   2.8972 -4.655861 5.444653 
1 1 1    6    7   18 o  168.374   4.2829 12365.57  605.502 13546.65  1063.91 11799.73  736.397  174.046   6.8843  162.702   5.0972 11.34357 8.565897 
1 1 1    6    7   19 o  143.549   3.9140  9136.63  467.167  9358.13  824.393  9031.85  566.993  144.701   6.4162  142.398   4.4842 2.302872 7.827918 
1 1 1    6    7   20 o   83.757   2.2102  3142.17  163.127  2880.08  239.365  3369.45  222.905   80.462   3.3503   87.052   2.8837 -6.590347 4.420482 
1 1 1    6    7   21 o  142.777   3.9318  9082.63  474.303  9036.27  586.028  9170.66  807.567  142.377   4.6355  143.178   6.3521 -0.8014679 7.863628 
1 1 1    6    7   22 o   92.818   3.3647  3834.27  277.308  3834.27  277.308   0.0000   0.0000   92.818   3.3647  ?   ?       ?      ? 
1 1 1    6    7   23 o   53.182   2.4191  1254.96  112.898  1285.57  174.421  1232.88  148.109   53.728   3.6560   52.636   3.1689 1.092438 4.838262 
1 1 1    6    7   24 o  147.659   4.0218  9620.33  505.627  9314.19  626.645 10191.52  855.957  144.471   4.8849  150.847   6.3904 -6.376450 8.043614 
1 1 1    6    7   25 o  254.652   4.9949 29191.60  1107.16 29338.87  1433.34 28973.75  1743.27  255.772   6.3112  253.533   7.7436 2.238968 9.989754 
1 1 1    6    7   26 o   86.514   1.9860  3333.88  150.545  3349.59  197.740  3312.22  232.191   86.774   2.5664   86.255   3.0316 0.5191574 3.972051 
1 1 1    6    7   27 o   59.181   1.7745  1561.24   93.045  1510.43  134.777  1607.49  128.610   58.254   2.6056   60.107   2.4097 -1.853535 3.549043 
1 1 1    6    7   28 o  119.236   3.2796  6489.56  301.459  6606.08  350.415  6157.76  591.327  121.659   3.2438  116.814   5.7010 4.844353 6.559202 
1 1 1    6    7   29 o  117.728   2.4922  6192.25  256.532  6177.33  334.652  6213.52  399.477  117.625   3.2041  117.830   3.8181 -0.2051392 4.984424 
1 1 1    6    7   30 o   62.357   2.2495  1721.01  121.133  1664.60  153.180  1815.16  197.902   61.055   2.8255   63.658   3.5012 -2.603058 4.499060 
1 1 1    6    7   31 o   35.622   1.5573  556.784   47.998  604.440   78.456  528.278   60.678   36.807   2.4006   34.437   1.9844 2.370060 3.114556 
1 1 1    6    7   32 o   46.398   1.5169  965.564   61.679  998.375   81.748  922.199   93.981   47.336   1.9449   45.459   2.3283 1.876873 3.033726 
1 1 1    6    7   33 o   47.899   2.0448  1016.32   83.023  990.042  102.479  1066.51  141.622   47.069   2.4520   48.729   3.2731 -1.660049 4.089691 
1 1 1    6    7   34 o   54.485   2.2273  1374.97  100.446  1460.06  123.957  1212.26  171.417   57.143   2.4430   51.826   3.7249 5.316963 4.454580 
1 1 1    6    7   35 o   66.285   2.2166  1993.98  115.317  2013.98  135.078  1940.24  221.441   67.114   2.2666   65.455   3.8100 1.659393 4.433294 
1 1 1    6    7   36 o   55.299   2.0132  1363.39   88.302  1349.96  103.546  1399.19  169.072   54.954   2.1220   55.644   3.4219 -0.6905289 4.026459 
1 1 1    6    7   37 o   43.463   1.6571  847.872   63.828  795.425   90.867  898.956   89.679   42.119   2.4297   44.807   2.2540 -2.687973 3.314218 
1 1 1    6    7   38 o   20.186   1.5842  183.024   28.258  186.482   38.337  178.910   41.814   20.406   2.1158   19.966   2.3585 0.4395199 3.168500 
1 1 1    6    7   39 o   54.992   1.8760  1365.48   91.314  1385.60  135.008  1348.52  123.972   55.329   2.7480   54.655   2.5545 0.6743469 3.751953 
1 1 1    6    7   40 f   12.688   2.4705   74.052   27.575   83.542   47.551   69.244   33.846   13.278   3.8248   12.097   3.1279 1.181306 4.940931 
1 1 1    6    7   41 o   12.540   3.0828   67.550   42.232   81.054   60.941   55.073   58.578   13.319   4.4175   11.761   4.3011 1.558433 6.165596 
1 1 1    6    8    0 o  168.725   7.4177 12727.42  1106.42   0.0000   0.0000 12727.42  1106.42  168.725   7.4177  168.725   7.4177 -0.000000 0.000000 
1 1 1    6    8    1 o  232.016   6.0346 23944.20  1174.13 24072.88  2028.72 23879.39  1439.77  232.363   9.8327  231.669   6.9991 0.6940460 12.06929 
1 1 1    6    8    2 o  532.951   13.200 123781.60  5971.75 114467.20  7315.44 142386.41 10338.94  504.839   16.319  561.064   20.753 -56.22452 26.40082 
1 1 1    6    8    3 o   59.893   2.5454  1604.24  134.455  1452.76  195.314  1740.70  185.373   57.185   3.8465   62.601   3.3349 -5.416065 5.090890 
1 1 1    6    8    4 o  321.376   8.0554 45398.85  2181.50 48336.55  3781.64 43933.71  2670.65  328.790   12.953  313.962   9.5798 14.82806 16.11080 
1 1 1    6    8    5 o  296.969   7.9291 40128.02  1949.27 37178.54  3378.45 41599.86  2386.58  288.330   13.196  305.609   8.7948 -17.27866 15.85822 
1 1 1    6    8    6 o  349.750   7.3741 54582.22  2288.52 56861.75  3234.99 52298.54  3237.93  357.097   10.202  342.402   10.650 14.69501 14.74820 
1 1 1    6    8    7 o   19.324   1.4725  169.002   24.687  206.033   34.458  129.951   35.386   21.541   1.8016   17.107   2.3296 4.434175 2.944949 
1 1 1    6    8    8 o  210.505   4.5320 19714.42  846.913 19196.27  1195.63 20236.21  1199.81  207.724   6.4822  213.286   6.3353 -5.562195 9.063955 
1 1 1    6    8    9 o  336.809   8.6315 50760.73  2431.23 50734.75  2975.52 50812.91  4217.04  337.138   9.9396  336.481   14.114 0.6565552 17.26303 
1 1 1    6    8   10 o  358.428   9.2129 57639.41  2764.62 57755.48  3389.71 57408.82  4777.89  359.538   10.618  357.318   15.059 2.219330 18.42579 
1 1 1    6    8   11 o   66.719   1.7935  1983.33  105.894  1826.60  151.423  2133.35  148.146   64.130   2.6592   69.308   2.4072 -5.178337 3.586916 
1 1 1    6    8   12 o  296.428   8.9245 39412.29  2348.46 38552.52  3328.36 40264.73  3314.13  293.169   12.786  299.687   12.454 -6.517853 17.84892 
1 1 1    6    8   13 f   66.363   3.6729  1957.48  216.432   0.0000   0.0000  1957.48  216.432  ?   ?    66.363   3.6729      ?      ? 
1 1 1    6    8   14 o  137.992   6.1818  8482.48  757.452   0.0000   0.0000  8482.48  757.452  ?   ?   137.992   6.1818      ?      ? 
1 1 1    6    8   15 o  119.353   3.8685  6334.29  409.975   0.0000   0.0000  6334.29  409.975  ?   ?   119.353   3.8685      ?      ? 
1 1 1    6    8   16 o  100.131   2.9844  4477.32  245.229  4416.33  439.485  4504.89  295.512   99.594   4.9696  100.668   3.3060 -1.073456 5.968801 
1 1 1    6    8   17 o   92.819   2.2605  3819.38  185.997  4131.28  270.794  3540.81  255.915   96.398   3.1636   89.241   3.2296 7.156990 4.520944 
1 1 1    6    8   18 o   87.415   2.2137  3397.32  171.462  3406.06  250.968  3389.67  234.805   87.516   3.2296   87.314   3.0286 0.2019958 4.427473 
1 1 1    6    8   19 o   6.8751   1.4895   21.510   10.559   7.8043   17.588   29.233   13.203   5.7973   2.2973   7.9529   1.8964 -2.155661 2.978920 
1 1 1    6    8   20 o   40.162   1.9406  718.302   67.417  722.362   86.240  711.921  108.109   40.315   2.4091   40.010   3.0431 0.3052940 3.881267 
1 1 1    6    8   21 o  123.810   4.1258  6828.94  453.573  6828.94  453.573   0.0000   0.0000  123.810   4.1258  ?   ?       ?      ? 
1 1 1    6    8   22 o   31.968   2.4263  454.302   68.871  454.302   68.871   0.0000   0.0000   31.968   2.4263  ?   ?       ?      ? 
1 1 1    6    8   23 o   42.751   2.2671  810.659   84.375  826.734  133.757  800.035  108.740   43.092   3.4957   42.409   2.8876 0.6827240 4.534117 
1 1 1    6    8   24 o  169.394   3.7319 12815.04  561.203 13040.68  803.950 12600.59  783.758  170.844   5.2996  167.945   5.2557 2.898773 7.463799 
1 1 1    6    8   25 o  148.223   3.3374  9817.37  438.963  9723.29  630.637  9905.79  611.384  147.516   4.8146  148.931   4.6232 -1.414963 6.674890 
1 1 1    6    8   26 o   95.901   2.8505  4015.40  225.580  4347.16  408.986  3870.34  270.436   98.599   4.6714   93.204   3.2677 5.394577 5.700908 
1 1 1    6    8   27 o   33.505   1.5267  497.221   43.531  506.762   73.149  491.990   54.167   33.745   2.4413   33.266   1.8338 0.4780922 3.053304 
1 1 1    6    8   28 o   95.466   2.4362  4092.35  205.387  3794.16  299.148  4358.25  282.490   92.122   3.6571   98.810   3.2197 -6.688232 4.872462 
1 1 1    6    8   29 o  113.490   2.7633  5790.64  277.438  5428.37  401.290  6122.35  383.993  110.024   4.1076  116.956   3.6976 -6.931725 5.526658 
1 1 1    6    8   30 o   31.803   1.5536  451.771   42.038  446.935   70.145  454.481   52.512   31.652   2.4958   31.953   1.8508 -0.3003731 3.107158 
1 1 1    6    8   31 o   80.803   2.7819  2998.03  181.412  2793.64  329.077  3087.26  217.436   78.541   4.7186   83.065   2.9480 -4.523285 5.563815 
1 1 1    6    8   32 o   73.424   2.9019  2424.95  188.796  2561.60  278.227  2308.32  257.026   75.318   4.1602   71.530   4.0467 3.788040 5.803736 
1 1 1    6    8   33 o  128.385   4.3907  7632.15  500.037  7475.54  718.144  7779.54  696.663  126.969   6.3699  129.800   6.0445 -2.831192 8.781304 
1 1 1    6    8   34 o   75.422   2.5742  2602.64  164.479  2700.36  206.341  2432.32  272.400   77.580   2.9954   73.264   4.1873 4.316055 5.148373 
1 1 1    6    8   35 f   64.272   2.3304  1846.17  129.045  1794.66  162.796  1933.25  211.675   63.190   2.9014   65.354   3.6476 -2.163807 4.660845 
1 1 1    6    8   36 o   43.624   2.5548  886.973   95.991  697.573  142.857  1042.88  129.611   39.126   4.1120   48.122   3.0333 -8.996201 5.109694 
1 1 1    6    8   37 o   81.784   2.2565  3024.56  163.700  2929.78  234.284  3114.99  228.827   80.492   3.2780   83.076   3.1020 -2.584267 4.513077 
1 1 1    6    8   38 o   8.3967   2.2299   12.446   21.668   49.320   40.720  -2.1181   25.592   10.720   3.6119   6.0729   2.6163 4.647607 4.459866 
1 1 1    6    8   39 o   34.679   1.7385  540.317   53.133  563.385   80.882  522.805   70.472   35.297   2.5806   34.060   2.3302 1.237755 3.476971 
1 1 1    6    8   40 o   73.245   2.6095  2422.70  157.092  2633.50  286.125  2331.73  187.954   74.957   4.2989   71.532   2.9591 3.424789 5.218915 
1 1 1    6    8   41 o   18.772   3.0618  172.042   50.011  164.738   70.766  179.328   70.685   18.347   4.4005   19.197   4.2583 -0.8498688 6.123556 
1 1 1    6    9    0 o  262.452   11.200 30827.61  2599.19   0.0000   0.0000 30827.61  2599.19  262.452   11.200  262.452   11.200 -0.000000 0.000000 
1 1 1    6    9    1 o  320.403   8.1713 45449.80  2201.33 44662.31  2697.60 47019.45  3808.49  316.560   9.5970  324.246   13.228 -7.685883 16.34262 
1 1 1    6    9    2 o  470.674   19.864 99979.05  8301.83 99979.05  8301.83   0.0000   0.0000  470.674   19.864  ?   ?       ?      ? 
1 1 1    6    9    3 o  296.058   6.2560 39041.89  1644.57 38847.47  2325.14 39236.53  2326.40  295.318   8.8669  296.797   8.8275 -1.479431 12.51190 
1 1 1    6    9    4 o  229.912   4.9418 23522.93  1008.42 22713.08  1425.62 24333.92  1426.62  225.943   7.1059  233.882   6.8696 -7.939194 9.883561 
1 1 1    6    9    5 o  412.810   12.314 76717.63  4507.54 72127.09  6372.84 81313.30  6376.40  400.281   17.930  425.339   16.883 -25.05814 24.62786 
1 1 1    6    9    6 o  157.187   4.4042 11147.17  574.271 10540.41  997.563 11447.92  702.318  153.888   7.3005  160.486   4.9285 -6.597748 8.808316 
1 1 1    6    9    7 o  183.251   5.6858 14960.44  925.111 15133.31  1306.26 14786.47  1310.36  184.318   7.9813  182.184   8.1002 2.133514 11.37169 
1 1 1    6    9    8 o  440.261   10.855 84875.05  4045.23 79928.41  4953.14 94783.23  7010.07  422.250   13.211  458.272   17.227 -36.02197 21.70939 
1 1 1    6    9    9 o  200.316   6.0635 17851.88  1078.52 17851.88  1078.52   0.0000   0.0000  200.316   6.0635  ?   ?       ?      ? 
1 1 1    6    9   10 o  237.990   6.0528 24745.69  1217.69 23681.46  1492.55 26864.09  2105.78  230.620   7.2886  245.359   9.6655 -14.73921 12.10565 
1 1 1    6    9   11 o   95.343   2.9025  4092.01  230.610  4195.47  283.078  3887.87  397.636   97.176   3.2807   93.509   4.7890 3.667229 5.804946 
1 1 1    6    9   12 o   81.519   2.0855  2960.21  150.562  2777.28  216.007  3133.08  209.975   79.061   3.0770   83.978   2.8159 -4.917084 4.170966 
1 1 1    6    9   13 o  340.924   14.487 52541.68  4385.65   0.0000   0.0000 52541.68  4385.65  ?   ?   340.924   14.487      ?      ? 
1 1 1    6    9   14 o  256.266   10.875 29507.29  2474.62   0.0000   0.0000 29507.29  2474.62  ?   ?   256.266   10.875      ?      ? 
1 1 1    6    9   15 o   97.498   3.4944  4280.62  299.042  3741.83  437.694  4752.30  409.527   91.653   5.3782  103.343   4.4629 -11.68969 6.988747 
1 1 1    6    9   16 o  191.654   4.2137 16408.84  715.782 15436.65  1019.42 17354.23  1005.27  186.014   6.1719  197.294   5.7383 -11.28024 8.427398 
1 1 1    6    9   17 o  280.447   5.9555 35311.77  1483.02 35598.21  2105.09 35029.52  2089.62  281.577   8.4195  279.317   8.4253 2.260284 11.91109 
1 1 1    6    9   18 o  210.144   5.4741 19512.74  964.422 20670.10  1686.88 18950.75  1175.48  214.387   8.8614  205.902   6.4294 8.485458 10.94812 
1 1 1    6    9   19 o  121.083   3.4038  6604.40  348.754  6769.39  435.047  6307.70  583.398  123.303   3.9736  118.864   5.5275 4.438652 6.807538 
1 1 1    6    9   20 o  179.280   5.6098 14355.34  893.025 14355.34  893.025   0.0000   0.0000  179.280   5.6098  ?   ?       ?      ? 
1 1 1    6    9   21 o  182.353   5.6890 14867.14  921.161 14867.14  921.161   0.0000   0.0000  182.353   5.6890  ?   ?       ?      ? 
1 1 1    6    9   22 o   68.196   2.3583  2065.33  137.666  2052.36  172.790  2087.87  227.793   67.926   2.8648   68.466   3.7470 -0.5390701 4.716681 
1 1 1    6    9   23 o  229.742   6.0514 23605.54  1174.10 23170.38  1445.99 24447.57  2011.44  227.193   7.1678  232.290   9.7520 -5.096527 12.10283 
1 1 1    6    9   24 o   95.387   3.0217  4105.15  233.759  3941.31  424.567  4176.43  280.024   93.914   5.0913   96.860   3.2558 -2.946388 6.043345 
1 1 1    6    9   25 o  116.295   3.4598  6106.73  328.821  5892.19  589.855  6203.46  396.072  114.633   5.7949  117.956   3.7815 -3.323051 6.919642 
1 1 1    6    9   26 o   24.003   2.3220  276.194   39.354  233.043   80.692  289.662   45.079   22.482   4.1965   25.524   1.9890 -3.042435 4.643991 
1 1 1    6    9   27 o  110.914   2.6579  5498.17  261.458  5520.63  379.373  5477.86  360.837  111.113   3.8452  110.716   3.6704 0.3962097 5.315771 
1 1 1    6    9   28 o   52.139   1.8445  1241.87   83.172  1028.94  125.546  1408.41  111.032   48.029   2.9438   56.248   2.2231 -8.219112 3.688925 
1 1 1    6    9   29 o   36.707   2.0752  603.761   59.209  597.492  116.076  605.967   68.839   36.525   3.5791   36.888   2.1016 -0.3635216 4.150482 
1 1 1    6    9   30 o   51.440   2.2560  1206.64   91.667  1135.76  172.886  1234.35  108.115   50.269   3.8733   52.612   2.3143 -2.343338 4.511984 
1 1 1    6    9   31 o  101.414   3.0461  4599.35  264.138  4478.89  329.715  4815.18  441.323   99.798   3.7208  103.031   4.8240 -3.232643 6.092196 
1 1 1    6    9   32 o   47.312   2.0797  1008.48   85.287  1029.76  109.996  976.406  135.051   47.991   2.5813   46.633   3.2615 1.357712 4.159383 
1 1 1    6    9   33 f   88.633   2.3487  3534.62  184.692  3457.11  264.657  3608.20  257.864   87.658   3.4002   89.607   3.2409 -1.949120 4.697321 
1 1 1    6    9   34 o   74.515   2.6600  2533.77  160.544  2444.76  292.039  2572.32  192.191   73.296   4.4872   75.735   2.8579 -2.438805 5.320045 
1 1 1    6    9   35 o   34.059   2.3251  521.218   70.105  551.108  104.173  496.476   94.778   34.936   3.3581   33.182   3.2168 1.753883 4.650241 
1 1 1    6    9   36 f   75.517   2.5367  2540.09  164.653  2412.82  206.061  2764.86  273.842   73.117   3.1739   77.917   3.9580 -4.800644 5.073449 
1 1 1    6    9   37 o   43.132   1.7896  850.342   67.269  728.256  100.310  950.120   90.684   40.210   2.8095   46.053   2.2176 -5.842731 3.579224 
1 1 1    6    9   38 o   20.242   2.2579  193.450   36.931  174.855   62.795  203.283   45.663   19.224   3.8133   21.259   2.4190 -2.035191 4.515862 
1 1 1    6    9   39 o   39.668   1.6603  709.426   58.480  701.953   82.441  716.995   82.967   39.457   2.3531   39.880   2.3430 -0.4231339 3.320627 
1 1 1    6    9   40 f   35.630   2.1888  571.894   67.332  545.186   84.937  617.062  110.456   34.633   2.7620   36.628   3.3962 -1.995068 4.377512 
1 1 1    6    9   41 o   80.676   2.2707  2994.22  162.377  2909.80  234.517  3071.96  225.048   79.487   3.3227   81.866   3.0959 -2.379379 4.541489 
1 1 1    6   10    0 o  139.570   4.5900  8740.63  563.911  7998.26  804.506  9457.65  790.655  133.634   6.8205  145.506   6.1445 -0.000000 0.000000 
1 1 1    6   10    1 o  576.982   14.956 152240.20  7177.33 155286.50  8792.15 146154.80 12426.54  587.757   16.847  566.208   24.717 21.54901 29.91187 
1 1 1    6   10    2 o   73.238   2.8039  2378.80  181.862  2631.55  262.924  2146.94  251.819   76.963   3.8473   69.514   4.0798 7.449677 5.607714 
1 1 1    6   10    3 o  418.574   10.873 78984.22  3797.90 79633.91  4649.88 77682.18  6582.64  421.980   12.410  415.169   17.856 6.810852 21.74508 
1 1 1    6   10    4 o  444.119   11.764 90177.69  4332.11 84771.85  7506.85 92876.92  5304.53  432.828   19.532  455.410   13.118 -22.58218 23.52856 
1 1 1    6   10    5 o  212.426   4.5528 20078.79  858.740 19901.97  1214.08 20255.81  1214.80  211.488   6.4651  213.364   6.4121 -1.875626 9.105640 
1 1 1    6   10    6 o  280.455   7.3504 35250.26  1720.61 35486.12  2105.44 34776.01  2985.51  282.163   8.4035  278.747   12.062 3.415588 14.70076 
1 1 1    6   10    7 o  347.831   10.413 54370.90  3216.06 54722.51  4549.69 54019.76  4546.71  348.967   14.683  346.694   14.769 2.272552 20.82608 
1 1 1    6   10    8 o  127.497   5.9102  7230.86  669.090  7230.86  669.090   0.0000   0.0000  127.497   5.9102  ?   ?       ?      ? 
1 1 1    6   10    9 o   61.632   2.1984  1689.20  114.508  1693.47  141.758  1681.19  194.251   61.749   2.5854   61.514   3.5563 0.2346420 4.396805 
1 1 1    6   10   10 o  359.138   9.3916 58464.35  2810.56 59418.93  3443.88 56560.70  4863.33  364.363   10.645  353.913   15.476 10.45004 18.78312 
1 1 1    6   10   11 o  359.688   10.809 58560.04  3452.10 58577.63  4881.99 58542.46  4882.04  359.743   15.283  359.633   15.288 0.1101685 21.61738 
1 1 1    6   10   12 o  216.032   6.5651 20878.79  1259.19 21235.15  1779.88 20521.71  1781.66  217.892   9.1995  214.171   9.3687 3.720917 13.13022 
1 1 1    6   10   13 o   43.932   2.1999  855.071   85.200  721.195  117.030  1006.05  124.279   40.282   3.2719   47.582   2.9415 -7.299606 4.399749 
1 1 1    6   10   14 o  209.583   5.3578 19314.76  942.485 20586.13  1647.45 18696.22  1149.10  214.421   8.6529  204.745   6.3206 9.675323 10.71552 
1 1 1    6   10   15 o   92.659   2.8638  3836.58  217.264  3775.13  390.712  3864.09  261.407   92.082   4.7785   93.235   3.1576 -1.152550 5.727533 
1 1 1    6   10   16 o   35.365   1.4184  555.171   43.950  683.581   64.045  440.879   60.422   39.229   1.8387   31.501   2.1602 7.727619 2.836722 
1 1 1    6   10   17 o  212.065   4.6925 20155.41  881.209 18614.48  1253.62 21660.49  1238.95  203.968   6.9218  220.162   6.3376 -16.19402 9.384912 
1 1 1    6   10   18 o   58.787   1.7392  1523.48   90.367  1669.47  135.982  1408.01  120.934   61.287   2.4988   56.286   2.4197 5.001461 3.478322 
1 1 1    6   10   19 o  148.659   4.7770  9853.49  630.562  9853.49  630.562   0.0000   0.0000  148.659   4.7770  ?   ?       ?      ? 
1 1 1    6   10   20 o  188.911   5.8851 15959.74  987.175 15959.74  987.175   0.0000   0.0000  188.911   5.8851  ?   ?       ?      ? 
1 1 1    6   10   21 o  142.775   4.6336  9093.62  587.433  9093.62  587.433   0.0000   0.0000  142.775   4.6336  ?   ?       ?      ? 
1 1 1    6   10   22 o  116.120   3.4470  6089.81  327.494  5831.85  585.224  6207.42  395.162  114.184   5.7721  118.055   3.7697 -3.871185 6.893997 
1 1 1    6   10   23 o   41.064   1.8015  789.542   62.243  581.473   96.214  939.292   81.624   36.152   2.9972   45.975   1.9995 -9.822636 3.602915 
1 1 1    6   10   24 o   40.847   2.1867  717.414   77.809  881.975  125.802  615.460   99.021   44.508   3.1832   37.186   2.9989 7.322033 4.373380 
1 1 1    6   10   25 o   66.281   1.9599  1969.85  114.150  1839.04  170.865  2075.30  153.408   64.265   2.9943   68.297   2.5296 -4.032379 3.919801 
1 1 1    6   10   26 o  137.360   3.0552  8429.79  371.243  9463.75  535.474  7472.82  515.149  145.502   4.1446  129.218   4.4898 16.28397 6.110320 
1 1 1    6   10   27 o   54.444   2.0485  1315.63   92.675  1339.31  163.515  1304.42  112.487   54.762   3.3627   54.126   2.3405 0.6358223 4.097042 
1 1 1    6   10   28 o  121.095   3.6149  6684.96  358.581  6406.47  638.632  6813.19  433.337  118.870   6.0505  123.321   3.9574 -4.450554 7.229773 
1 1 1    6   10   29 f  131.069   3.7650  7900.44  414.978  8158.05  515.786  7427.63  698.758  134.613   4.3152  127.526   6.1708 7.087166 7.529936 
1 1 1    6   10   30 o   46.770   2.0248  968.182   83.071  917.862  108.188  1040.47  129.669   45.324   2.6882   48.215   3.0288 -2.891094 4.049700 
1 1 1    6   10   31 o  114.333   3.3354  5844.59  326.080  5628.09  406.167  6237.13  546.917  111.692   4.0954  116.974   5.2656 -5.282394 6.670722 
1 1 1    6   10   32 o   43.793   1.7183  862.254   65.982  820.291  100.220  894.359   87.661   42.822   2.6357   44.764   2.2054 -1.941936 3.436688 
1 1 1    6   10   33 o   60.695   2.2724  1606.50  119.364  1451.63  150.032  1873.58  197.024   56.882   2.9705   64.508   3.4397 -7.625771 4.544805 
1 1 1    6   10   34 o   42.766   2.2876  817.975   86.869   0.0000   0.0000  817.975   86.869  ?   ?    42.766   2.2876      ?      ? 
1 1 1    6   10   35 o   84.487   2.7220  3165.95  197.933  2954.02  247.505  3541.96  329.681   80.840   3.4480   88.134   4.2127 -7.293953 5.443909 
1 1 1    6   10   36 o   88.828   2.7927  3483.55  213.317  3176.97  265.559  4041.18  358.150   83.697   3.5733   93.959   4.2928 -10.26223 5.585394 
1 1 1    6   10   37 o   96.796   2.4704  4252.83  212.182  4454.33  306.553  4067.51  293.984   98.998   3.4873   94.594   3.5001 4.404167 4.940830 
1 1 1    6   10   38 o   40.407   1.7454  732.721   62.301  767.749   93.804  705.075   83.336   41.244   2.5614   39.571   2.3718 1.673229 3.490854 
1 1 1    6   10   39 o   40.733   2.1643  742.973   77.132  684.484   99.443  831.302  122.205   38.814   2.8854   42.653   3.2267 -3.838692 4.328620 
1 1 1    6   10   40 o   34.864   2.6836  574.907   81.256  477.615  120.379  656.339  110.131   31.910   4.2486   37.818   3.2797 -5.907900 5.367174 
1 1 1    6   11    0 o  223.082   9.6363 22273.66  1900.70   0.0000   0.0000 22273.66  1900.70  223.082   9.6363  223.082   9.6363 -0.000000 0.000000 
1 1 1    6   11    1 o  253.895   7.6324 28813.74  1719.27 30243.73  2436.96 27396.71  2425.89  260.205   10.547  247.584   11.035 12.62114 15.26484 
1 1 1    6   11    2 o  137.331   3.1322  8383.20  381.884  8571.37  540.388  8195.48  539.745  138.872   4.3823  135.790   4.4765 3.082321 6.264461 
1 1 1    6   11    3 o  181.339   4.7292 14396.18  724.719 13884.37  889.290 15408.21  1250.50  176.683   5.6684  185.995   7.5718 -9.312119 9.458488 
1 1 1    6   11    4 o  291.234   7.5724 38014.84  1844.17 38246.70  2260.48 37553.39  3189.00  292.885   8.6920  289.583   12.402 3.301697 15.14474 
1 1 1    6   11    5 o  323.903   8.3428 46838.15  2263.27 46630.09  2771.34 47254.82  3921.78  323.240   9.6556  324.567   13.608 -1.327637 16.68556 
1 1 1    6   11    6 o   62.787   2.3644  1801.87  122.584  1899.69  150.480  1608.90  211.355   65.401   2.5912   60.173   3.9557 5.228146 4.728897 
1 1 1    6   11    7 o  147.863   4.0502  9740.32  502.448  9772.88  617.316  9676.40  864.841  148.275   4.6887  147.452   6.6054 0.8228760 8.100366 
1 1 1    6   11    8 o  122.281   4.0869  6676.99  442.012  6078.42  630.982  7253.75  619.379  116.867   6.0805  127.696   5.4625 -10.82959 8.173865 
1 1 1    6   11    9 o  115.835   5.5222  5971.91  567.987  5971.91  567.987   0.0000   0.0000  115.835   5.5222  ?   ?       ?      ? 
1 1 1    6   11   10 o  207.141   8.9354 19177.44  1643.49   0.0000   0.0000 19177.44  1643.49  ?   ?   207.141   8.9354      ?      ? 
1 1 1    6   11   11 o  275.623   8.3761 34209.88  2045.69 31723.38  2894.77 36690.46  2891.33  265.473   12.280  285.773   11.394 -20.29971 16.75223 
1 1 1    6   11   12 o  226.120   6.1353 23417.66  1147.42 24462.47  1407.23 21345.23  1981.92  234.169   6.7679  218.070   10.235 16.09929 12.27058 
1 1 1    6   11   13 o  215.732   6.5475 20764.16  1254.22 20764.16  1254.22   0.0000   0.0000  215.732   6.5475  ?   ?       ?      ? 
1 1 1    6   11   14 o   58.627   2.5209  1642.30  114.306  1289.15  211.596  1787.82  135.831   53.820   4.4277   63.435   2.4115 -9.614761 5.041816 
1 1 1    6   11   15 o  136.574   3.0583  8306.31  370.796  8262.37  529.409  8348.62  519.502  136.215   4.3771  136.933   4.2726 -0.7187500 6.116680 
1 1 1    6   11   16 f  196.539   5.3323 17400.93  869.733 17040.92  1522.33 17575.38  1059.71  194.695   8.8058  198.383   6.0158 -3.687469 10.66453 
1 1 1    6   11   17 o   56.494   2.5249  1412.90  126.152  1603.86  185.190  1247.57  172.316   60.041   3.4736   52.948   3.6652 7.093605 5.049708 
1 1 1    6   11   18 o  212.358   9.3107 20346.13  1755.63 20346.13  1755.63   0.0000   0.0000  212.358   9.3107  ?   ?       ?      ? 
1 1 1    6   11   19 o  158.318   5.0354 11185.41  707.857 11185.41  707.857   0.0000   0.0000  158.318   5.0354  ?   ?       ?      ? 
1 1 1    6   11   20 o   75.685   2.9668  2561.17  198.653  2431.12  288.844  2677.90  273.647   73.841   4.4053   77.529   3.9750 -3.687958 5.933623 
1 1 1    6   11   21 o  177.385   3.8258 14060.16  601.771 15085.21  860.558 13079.27  841.817  183.740   5.2746  171.031   5.5432 12.70906 7.651688 
1 1 1    6   11   22 o   68.493   2.7622  2103.29  165.953  1994.45  251.485  2187.24  220.871   66.894   4.2339   70.093   3.5488 -3.199211 5.524477 
1 1 1    6   11   23 o   67.579   2.3755  2021.12  129.523  2063.43  241.149  2003.97  153.552   68.032   3.9920   67.126   2.5762 0.9058380 4.751082 
1 1 1    6   11   24 o   45.680   1.9576  922.968   78.896  882.152  104.874  976.186  119.752   44.528   2.6525   46.832   2.8797 -2.304226 3.915187 
1 1 1    6   11   25 o   57.655   2.4003  1478.96  122.881   0.0000   0.0000  1478.96  122.881  ?   ?    57.655   2.4003      ?      ? 
1 1 1    6   11   26 o   88.922   2.8279  3534.38  205.200  3548.41  372.817  3528.28  245.779   88.910   4.7224   88.933   3.1124 -0.2306366E-01 5.655782 
1 1 1    6   11   27 o   36.780   1.6644  608.809   53.045  571.027   83.332  634.548   68.780   35.797   2.6217   37.763   2.0512 -1.965691 3.328787 
1 1 1    6   11   28 o  121.669   4.0898  6706.59  411.155  6769.37  730.005  6677.42  497.583  121.584   6.7619  121.755   4.6025 -0.1715012 8.179593 
1 1 1    6   11   29 o  116.229   3.7635  6137.93  380.665  7833.17  555.894  4641.09  522.353  131.613   4.7567  100.846   5.8334 30.76759 7.526944 
1 1 1    6   11   30 o   79.296   3.1834  2885.58  220.646  2505.37  327.128  3202.93  298.865   74.277   4.9600   84.315   3.9919 -10.03844 6.366850 
1 1 1    6   11   31 f   45.448   1.6833  927.418   66.416  898.037  104.735  947.179   85.895   44.812   2.6321   46.083   2.0992 -1.270248 3.366685 
1 1 1    6   11   32 o   27.116   2.1628  333.149   49.995  342.182   62.994  317.778   82.179   27.659   2.5649   26.572   3.4830 1.087280 4.325501 
1 1 1    6   11   33 o   41.284   2.3395  784.323   81.900  701.925  133.616  833.912  103.655   39.418   3.8175   43.150   2.7054 -3.731758 4.678902 
1 1 1    6   11   34 o   45.332   1.7407  920.722   69.616  919.461  104.497  921.729   93.347   45.280   2.5990   45.383   2.3164 -0.1024284 3.481489 
1 1 1    6   11   35 o   64.664   2.3299  1854.35  130.323  1745.31  164.515  2038.04  213.536   62.260   2.9759   67.068   3.5857 -4.807663 4.659712 
1 1 1    6   11   36 f   27.447   2.2020  342.935   51.693  351.061   65.376  329.380   84.437   27.950   2.6343   26.944   3.5293 1.005743 4.403977 
1 1 1    6   11   37 o   68.160   2.0402  2109.01  122.796  1905.04  176.517  2300.29  170.937   64.876   3.0642   71.444   2.6945 -6.568138 4.080427 
1 1 1    6   11   38 o   33.460   2.1332  512.996   62.223  528.550   81.433  491.174   96.456   34.160   2.6847   32.760   3.3159 1.399960 4.266437 
1 1 1    6   11   39 o   34.762   2.6039  569.186   78.478  492.756  119.147  627.755  104.299   32.483   4.1309   37.041   3.1712 -4.557713 5.207752 
1 1 1    6   11   40 o   28.070   1.9778  371.378   46.772  312.618   75.673  407.702   59.497   26.081   3.2676   30.059   2.2292 -3.977406 3.955515 
1 1 1    6   12    1 o  226.298   5.7723 22454.95  1102.14 23978.64  1906.98 21690.73  1350.54  231.852   9.2630  220.745   6.8902 11.10600 11.54461 
1 1 1    6   12    2 o  345.870   7.3143 53424.10  2246.15 52657.45  3176.77 54190.53  3176.31  343.374   10.419  348.366   10.268 -4.992218 14.62869 
1 1 1    6   12    3 o  340.420   8.8888 52173.93  2524.26 52728.55  3090.90 51063.23  4374.08  343.662   10.129  337.178   14.610 6.484009 17.77754 
1 1 1    6   12    4 o   17.668   1.9060  138.622   29.903  138.622   29.903   0.0000   0.0000   17.668   1.9060  ?   ?       ?      ? 
1 1 1    6   12    5 o  389.020   11.583 67733.23  4001.03 67733.23  4001.03   0.0000   0.0000  389.020   11.583  ?   ?       ?      ? 
1 1 1    6   12    6 o  416.677   10.496 76469.20  3699.48 72585.03  4533.10 84215.12  6401.53  402.057   12.698  431.296   16.716 -29.23874 20.99146 
1 1 1    6   12    7 o  286.692   7.4377 36664.77  1789.94 36341.80  2194.54 37306.63  3093.75  285.229   8.6650  288.156   12.091 -2.927704 14.87549 
1 1 1    6   12    8 o  329.740   9.8685 48665.47  2889.41 48665.47  2889.41   0.0000   0.0000  329.740   9.8685  ?   ?       ?      ? 
1 1 1    6   12    9 o  181.525   5.5966 14721.98  900.471 15802.04  1277.92 13656.88  1269.04  188.176   7.6481  174.874   8.1727 13.30183 11.19317 
1 1 1    6   12   10 o   71.418   3.9167  2267.95  248.383   0.0000   0.0000  2267.95  248.383  ?   ?    71.418   3.9167      ?      ? 
1 1 1    6   12   11 o  452.618   19.615 94820.50  7883.08 94820.50  7883.08   0.0000   0.0000  452.618   19.615  ?   ?       ?      ? 
1 1 1    6   12   12 o  103.978   3.1212  4876.26  271.610  5014.91  335.119  4610.80  463.694  106.203   3.5537  101.754   5.1321 4.449509 6.242373 
1 1 1    6   12   13 o  143.590   4.0949  9444.33  486.763  9942.11  598.763  8474.26  835.875  149.445   4.5122  137.735   6.8346 11.71005 8.189727 
1 1 1    6   12   14 o  122.903   5.7313  6741.23  625.460  6741.23  625.460   0.0000   0.0000  122.903   5.7313  ?   ?       ?      ? 
1 1 1    6   12   15 o  119.481   3.7147  6679.72  358.657  5570.62  629.242  7213.44  436.505  111.650   6.3471  127.312   3.8613 -15.66197 7.429360 
1 1 1    6   12   16 o   72.817   2.8032  2361.40  181.124  2259.99  255.908  2463.20  256.389   71.245   4.0452   74.388   3.8816 -3.142487 5.606314 
1 1 1    6   12   17 o  203.744   5.7871 18545.47  1046.96 18545.47  1046.96   0.0000   0.0000  203.744   5.7871  ?   ?       ?      ? 
1 1 1    6   12   18 o  172.514   5.4321 13290.71  832.100 13290.71  832.100   0.0000   0.0000  172.514   5.4321  ?   ?       ?      ? 
1 1 1    6   12   19 o   81.071   2.6106  2911.52  180.109  2874.24  223.989  2979.73  302.959   80.374   3.1385   81.768   4.1727 -1.393997 5.221287 
1 1 1    6   12   20 o  163.537   5.0589 11944.27  734.617   0.0000   0.0000 11944.27  734.617  ?   ?   163.537   5.0589      ?      ? 
1 1 1    6   12   21 o   69.412   2.4885  2157.23  139.188  2114.95  257.073  2174.76  165.553   68.888   4.2027   69.935   2.6660 -1.046684 4.976926 
1 1 1    6   12   22 o   68.306   3.5818  2078.11  217.241   0.0000   0.0000  2078.11  217.241  ?   ?    68.306   3.5818      ?      ? 
1 1 1    6   12   23 o  246.663   6.3338 27192.49  1311.39 29041.25  2289.67 26289.99  1599.78  251.938   10.235  241.389   7.4638 10.54913 12.66752 
1 1 1    6   12   24 o  130.740   4.3941  7728.61  507.561  7132.15  735.229  8271.68  701.555  125.790   6.5825  135.689   5.8228 -9.898575 8.788286 
1 1 1    6   12   25 o   96.848   3.4194  4211.71  292.826  4153.24  432.646  4261.12  397.785   96.180   5.0660   97.517   4.5939 -1.337738 6.838730 
1 1 1    6   12   26 o  107.376   2.6304  5158.42  250.365  5114.61  364.001  5197.75  344.910  106.919   3.8341  107.832   3.6022 -0.9140625 5.260837 
1 1 1    6   12   27 o  149.227   3.3983 10023.11  450.104 10070.02  646.600  9979.00  626.941  149.538   4.8697  148.915   4.7413 0.6226654 6.796616 
1 1 1    6   12   28 o   57.682   2.1646  1505.65  108.060  1576.24  140.041  1401.76  169.886   59.424   2.6540   55.940   3.4202 3.484451 4.329159 
1 1 1    6   12   29 o   46.469   2.0268  987.882   81.278  1085.78  106.679  852.432  125.485   49.323   2.4358   43.614   3.2402 5.708351 4.053690 
1 1 1    6   12   30 o  125.774   3.2842  6724.00  347.810  8605.85  622.485  5869.83  419.382  137.507   5.0982  114.041   4.1416 23.46636 6.568425 
1 1 1    6   12   31 o   48.681   1.7042  1062.59   73.391  994.591  106.118  1124.93  101.610   47.166   2.5338   50.195   2.2798 -3.028503 3.408456 
1 1 1    6   12   32 o   25.489   2.9985  321.167   62.180  189.185   92.028  432.033   84.345   19.957   5.1564   31.021   3.0621 -11.06415 5.997056 
1 1 1    6   12   33 o   41.793   1.8456  813.628   65.783  617.511   99.306  966.981   87.814   37.062   3.0176   46.524   2.1257 -9.462337 3.691133 
1 1 1    6   12   34 o   58.761   1.9494  1572.15  100.231  1371.25  148.393  1740.69  135.923   55.191   3.0280   62.330   2.4559 -7.138885 3.898742 
1 1 1    6   12   35 o   50.938   2.6002  1172.93  117.336  1260.23  173.180  1098.84  159.536   52.675   3.7026   49.202   3.6517 3.473270 5.200396 
1 1 1    6   12   36 o   61.411   2.7360  1724.11  148.128  1706.95  222.408  1737.79  198.581   61.029   4.1042   61.793   3.6192 -0.7641678 5.472053 
1 1 1    6   12   37 o   8.7989   2.5634   14.969   29.381   4.7368   58.138   18.478   34.049   9.4151   3.9967   8.1828   3.2111 1.232249 5.126863 
1 1 1    6   12   38 o   18.711   2.4877  162.045   39.354  143.691   51.062  188.899   61.764   17.431   3.4213   19.991   3.6125 -2.560396 4.975428 
1 1 1    6   12   39 o   21.912   2.0178  207.236   38.142  292.083   62.000  155.572   48.381   25.352   2.7542   18.471   2.9498 6.881058 4.035700 
1 1 1    6   13    0 o   45.417   3.5206  932.572  140.014  932.572  140.014   0.0000   0.0000   45.417   3.5206   45.417   3.5206 -0.000000 0.000000 
1 1 1    6   13    1 o  206.236   6.3411 18995.44  1161.00 19388.38  1639.93 18600.61  1643.89  208.388   8.8627  204.083   9.0715 4.304672 12.68228 
1 1 1    6   13    2 o  130.501   3.6532  7523.10  400.479  7414.46  490.537  7740.23  693.500  129.139   4.2779  131.862   5.9230 -2.722168 7.306323 
1 1 1    6   13    3 o  213.668   5.6328 20305.96  1009.47 20173.04  1237.04 20570.92  1746.50  212.798   6.5468  214.537   9.1681 -1.738144 11.26567 
1 1 1    6   13    4 o  254.619   6.6031 28791.27  1412.85 28379.75  1731.73 29610.47  2443.32  252.204   7.7329  257.034   10.705 -4.829636 13.20625 
1 1 1    6   13    5 o   27.360   1.4985  339.257   35.308  301.305   55.441  365.152   45.795   26.045   2.3973   28.675   1.7986 -2.629992 2.996998 
1 1 1    6   13    6 o  262.246   6.8042 30605.64  1498.63 30261.95  1837.19 31289.09  2590.77  260.383   7.9462  264.110   11.047 -3.727203 13.60833 
1 1 1    6   13    7 o  195.286   6.0400 17051.81  1046.70 16408.70  1483.57 17689.22  1476.98  191.591   8.7206  198.982   8.3594 -7.390350 12.08010 
1 1 1    6   13    8 o   34.439   2.2746  531.357   68.741  623.812   97.111  438.509   97.317   37.469   2.9189   31.409   3.4894 6.059792 4.549288 
1 1 1    6   13    9 o  163.639   5.1796 11973.26  751.389 11244.42  1066.19 12692.46  1059.10  158.653   7.5683  168.625   7.0734 -9.972092 10.35921 
1 1 1    6   13   10 o  145.646   4.6509  9464.41  601.457  9480.98  854.254  9448.12  846.969  145.770   6.5999  145.522   6.5547 0.2478943 9.301745 
1 1 1    6   13   11 o  316.799   8.1691 44759.54  2179.09 43680.45  2671.56 46904.54  3766.60  311.919   9.6458  321.678   13.187 -9.759003 16.33816 
1 1 1    6   13   12 o   64.760   2.6680  1866.13  153.388  1844.49  218.335  1887.22  215.539   64.388   3.8189   65.133   3.7268 -0.7447586 5.336008 
1 1 1    6   13   13 o  187.177   5.7818 15736.45  958.550 17113.33  1362.26 14386.18  1349.03  195.372   7.8526  178.982   8.4884 16.38921 11.56357 
1 1 1    6   13   14 o  153.105   4.8792 10447.97  663.314 10447.97  663.314   0.0000   0.0000  153.105   4.8792  ?   ?       ?      ? 
1 1 1    6   13   15 o  170.802   4.7252 13286.72  671.091 13753.19  824.740 12372.67  1154.49  175.569   5.2904  166.036   7.8308 9.532883 9.450324 
1 1 1    6   13   16 o  111.246   3.0545  5504.01  301.725  5504.01  301.725   0.0000   0.0000  111.246   3.0545  ?   ?       ?      ? 
1 1 1    6   13   17 o   91.827   3.3213  3751.92  270.806  3751.92  270.806   0.0000   0.0000   91.827   3.3213  ?   ?       ?      ? 
1 1 1    6   13   18 o  170.136   3.3208 12862.66  493.370 12639.88  639.465 13190.30  775.512  168.393   4.2767  171.879   5.0814 -3.485886 6.641571 
1 1 1    6   13   19 f  178.151   5.5100 14282.16  871.398 14604.46  1249.41 13976.89  1215.95  180.101   7.8128  176.202   7.7718 3.899170 11.02000 
1 1 1    6   13   20 o   56.727   2.4169  1430.50  121.741   0.0000   0.0000  1430.50  121.741  ?   ?    56.727   2.4169      ?      ? 
1 1 1    6   13   21 o  102.773   4.7907  4715.36  437.180   0.0000   0.0000  4715.36  437.180  ?   ?   102.773   4.7907      ?      ? 
1 1 1    6   13   22 o  215.762   5.5736 20659.99  1009.57 22191.41  1765.29 19915.66  1230.70  221.028   8.9946  210.496   6.5845 10.53220 11.14715 
1 1 1    6   13   23 f  141.936   3.9820  8986.66  469.074  9188.94  829.850  8891.69  568.631  142.841   6.5428  141.031   4.5408 1.810028 7.964072 
1 1 1    6   13   24 o   28.464   1.5706  365.755   39.048  297.544   56.231  429.282   54.266   25.857   2.4491   31.071   1.9669 -5.214169 3.141177 
1 1 1    6   13   25 o  107.601   3.6967  5218.25  352.121  5150.90  516.589  5276.70  481.235  106.888   5.4429  108.314   5.0037 -1.425255 7.393361 
1 1 1    6   13   26 o   22.261   2.0941  211.118   35.046  240.095   74.626  202.919   39.696   23.169   3.6274   21.353   2.0937 1.816851 4.188241 
1 1 1    6   13   27 o   77.364   2.5266  2706.47  168.018  2785.47  214.247  2580.26  270.790   78.940   3.0566   75.788   4.0239 3.151596 5.053155 
1 1 1    6   13   28 o   58.010   2.1643  1475.71  109.991  1331.46  142.100  1691.31  173.726   54.564   2.9329   61.457   3.1835 -6.893108 4.328640 
1 1 1    6   13   29 o   9.8607   2.1561   45.355   21.099   20.704   38.549   55.898   25.211   8.7539   3.4219   10.968   2.6239 -2.213679 4.312168 
1 1 1    6   13   30 o   8.2690   2.1087   25.775   19.985   11.757   33.409   33.587   24.940   7.7620   3.1354   8.7760   2.8206 -1.014012 4.217446 
1 1 1    6   13   31 o   50.294   2.5766  1141.44  114.491  1127.33  170.029  1153.14  154.860   49.969   3.8321   50.619   3.4454 -0.6495590 5.153249 
1 1 1    6   13   32 o   27.598   2.1236  329.835   50.305  298.308   62.379  388.479   85.075   25.805   2.7224   29.391   3.2599 -3.586117 4.247114 
1 1 1    6   13   33 o   35.553   1.7545  576.897   54.103  507.005   82.855  628.852   71.436   33.600   2.7771   37.507   2.1450 -3.906700 3.509039 
1 1 1    6   13   34 o   17.306   2.9125  131.455   48.030  222.515   72.549   60.404   64.085   22.148   3.6891   12.465   4.5079 9.682978 5.824952 
1 1 1    6   13   35 o   47.950   2.6533  1057.45  111.618  934.286  164.179  1163.31  152.205   45.216   4.0892   50.683   3.3820 -5.466869 5.306544 
1 1 1    6   13   36 o   19.537   3.0733  172.734   53.314  172.734   53.314   0.0000   0.0000   19.537   3.0733  ?   ?       ?      ? 
1 1 1    6   13   37 o   48.156   2.0529  1013.92   84.308  920.636  103.653  1196.29  144.924   45.120   2.5872   51.192   3.1882 -6.071873 4.105872 
1 1 1    6   13   38 o   33.075   1.6034  492.741   47.026  486.110   64.668  500.184   68.508   32.850   2.2170   33.300   2.3169 -0.4500580 3.206701 
1 1 1    6   13   39 o   23.002   2.8198  247.857   46.737  256.375   98.668  245.393   53.068   22.741   5.0205   23.264   2.5691 -0.5221195 5.639666 
1 1 1    6   14    1 o  213.706   6.5433 20350.91  1241.65 20350.91  1241.65   0.0000   0.0000  213.706   6.5433  ?   ?       ?      ? 
1 1 1    6   14    2 o   85.066   3.1701  3231.92  238.064  2842.13  337.540  3617.74  335.813   79.932   4.7558   90.201   4.1928 -10.26911 6.340106 
1 1 1    6   14    3 o  384.277   9.5967 64731.67  3125.19 60590.89  3828.20 73004.94  5411.18  367.166   11.742  401.388   15.182 -34.22150 19.19337 
1 1 1    6   14    4 o  338.543   10.222 51881.29  3072.82 51830.24  4346.48 51932.30  4344.77  338.372   14.466  338.714   14.446 -0.3421326 20.44412 
1 1 1    6   14    5 o  197.550   6.0864 17389.81  1067.64 17389.81  1067.64   0.0000   0.0000  197.550   6.0864  ?   ?       ?      ? 
1 1 1    6   14    6 o  120.703   4.0097  6502.42  428.199  7168.56  607.615  5845.20  603.534  126.875   5.3935  114.531   5.9347 12.34471 8.019322 
1 1 1    6   14    7 o  174.914   5.4570 13691.38  845.454 14838.95  1198.47 12554.55  1192.85  182.266   7.4052  167.563   8.0172 14.70288 10.91391 
1 1 1    6   14    8 o   75.666   2.9588  2544.44  198.794  2544.44  198.794   0.0000   0.0000   75.666   2.9588  ?   ?       ?      ? 
1 1 1    6   14    9 o  209.614   6.4677 19711.43  1203.19 19054.15  1705.73 20362.33  1697.43  206.095   9.3209  213.133   8.9692 -7.038757 12.93546 
1 1 1    6   14   10 o  138.924   3.9848  8797.95  459.219  9179.15  564.338  8050.82  790.064  143.594   4.4261  134.254   6.6275 9.339966 7.969563 
1 1 1    6   14   11 o   70.192   2.4339  2199.80  143.719  2217.77  177.296  2165.35  245.432   70.633   2.8269   69.750   3.9628 0.8823013 4.867741 
1 1 1    6   14   12 o  165.396   4.4725 12161.63  622.357 12031.44  764.381 12417.67  1071.94  164.256   5.2409  166.536   7.2490 -2.280502 8.945065 
1 1 1    6   14   13 o  215.133   6.6450 20858.81  1269.07 20422.44  1799.73 21290.36  1789.77  212.852   9.5223  217.414   9.2710 -4.561203 13.29008 
1 1 1    6   14   14 o  180.156   8.0059 14578.41  1280.69 14578.41  1280.69   0.0000   0.0000  180.156   8.0059  ?   ?       ?      ? 
1 1 1    6   14   15 o  108.693   5.3104  5272.90  512.522  5272.90  512.522   0.0000   0.0000  108.693   5.3104  ?   ?       ?      ? 
1 1 1    6   14   16 o  184.017   4.9977 15284.52  769.063 15481.79  944.589 14896.62  1324.56  186.113   5.7158  181.921   8.1999 4.192841 9.995424 
1 1 1    6   14   17 o  129.855   3.0177  7514.93  347.836  7571.71  499.250  7461.37  484.892  130.326   4.3142  129.384   4.2206 0.9418182 6.035411 
1 1 1    6   14   18 o   77.071   2.9947  2676.95  202.383  2417.38  301.739  2889.20  272.860   73.608   4.6166   80.534   3.8157 -6.926163 5.989388 
1 1 1    6   14   19 o  109.046   2.6318  5330.67  252.456  4514.08  358.065  6137.85  355.996  100.660   4.0061  117.431   3.4141 -16.77182 5.263547 
1 1 1    6   14   20 o  163.953   5.1834 12191.53  744.174  9885.46  1051.54 14505.38  1053.31  148.087   7.9969  179.818   6.5968 -31.73096 10.36671 
1 1 1    6   14   21 o   59.653   1.8824  1597.93   98.525  1467.37  147.514  1703.08  132.383   57.422   2.8931   61.885   2.4091 -4.462864 3.764870 
1 1 1    6   14   22 o   89.070   2.6514  3401.90  196.026  3920.66  356.014  3176.19  234.829   93.694   4.2793   84.447   3.1317 9.246956 5.302830 
1 1 1    6   14   23 o   24.964   1.5107  287.246   31.630  395.935   44.825  179.455   44.639   29.847   1.6914   20.081   2.5035 9.766022 3.021317 
1 1 1    6   14   24 f   9.3526   2.2251   36.601   20.641   29.910   39.064   39.193   24.312   9.3938   3.4986   9.3114   2.7502 0.8238220E-01 4.450208 
1 1 1    6   14   25 o   82.916   2.1978  3071.00  161.302  3033.64  236.914  3103.28  220.230   82.427   3.2370   83.405   2.9737 -0.9776917 4.395570 
1 1 1    6   14   26 o   20.504   2.6418  187.548   48.099   0.0000   0.0000  187.548   48.099  ?   ?    20.504   2.6418      ?      ? 
1 1 1    6   14   27 o   66.082   1.9161  1939.75  112.036  2073.22  167.226  1831.05  150.912   68.125   2.7645   64.039   2.6540 4.086876 3.832204 
1 1 1    6   14   28 o   40.826   1.7238  757.090   61.062  671.939   93.789  819.737   80.447   38.771   2.7243   42.882   2.1128 -4.110172 3.447556 
1 1 1    6   14   29 f   43.701   1.7566  869.813   66.657  752.702  101.143  959.734   88.628   41.016   2.7772   46.386   2.1518 -5.370117 3.513231 
1 1 1    6   14   30 o   62.331   2.5491  1818.46  125.036  1595.31  232.305  1909.47  148.359   59.314   4.4108   65.347   2.5568 -6.032887 5.098256 
1 1 1    6   14   31 o   72.472   2.5140  2345.72  155.693  2291.19  194.310  2443.53  260.221   71.443   3.0630   73.500   3.9872 -2.057655 5.027915 
1 1 1    6   14   32 o   59.468   2.2749  1549.88  110.016  1702.31  205.227  1488.41  130.324   61.302   3.7703   57.634   2.5466 3.667610 4.549758 
1 1 1    6   14   33 o   10.989   2.6630   35.790   24.396   83.547   62.246   27.122   26.518   13.705   4.4607   8.2727   2.9100 5.432630 5.325961 
1 1 1    6   14   34 o   28.651   1.6476  378.251   40.646  429.592   53.906  310.593   61.882   31.007   1.9579   26.294   2.6504 4.712070 3.295167 
1 1 1    6   14   35 o   38.328   2.8567  662.495   97.225  662.495   97.225   0.0000   0.0000   38.328   2.8567  ?   ?       ?      ? 
1 1 1    6   14   36 o   84.265   3.3514  3238.25  250.758  3238.25  250.758   0.0000   0.0000   84.265   3.3514  ?   ?       ?      ? 
1 1 1    6   14   37 o   24.361   1.8667  263.786   39.777  296.007   63.107  242.548   51.235   25.548   2.7819   23.174   2.4899 2.373119 3.733430 
1 1 1    6   14   38 o   22.738   2.6706  249.895   44.218  230.622   89.237  256.167   50.907   21.669   4.7674   23.807   2.4082 -2.138279 5.341137 
1 1 1    6   14   39 o   17.585   2.2200  144.223   32.887  143.835   53.050  144.464   41.913   17.342   3.5642   17.828   2.6476 -0.4857807 4.439963 
1 1 1    6   15    1 o  427.414   13.046 84142.27  4947.71 80517.22  6996.35 87768.93  6997.88  417.862   18.856  436.966   18.036 -19.10413 26.09294 
1 1 1    6   15    2 o  100.708   4.9186  4514.81  439.839   0.0000   0.0000  4514.81  439.839  ?   ?   100.708   4.9186      ?      ? 
1 1 1    6   15    3 o   95.286   3.3970  4043.11  287.219  4215.26  406.284  3871.13  406.096   97.319   4.7016   93.252   4.9044 4.067154 6.793967 
1 1 1    6   15    4 o   68.702   2.8031  2099.28  170.978  2055.89  241.184  2143.12  242.419   67.987   3.9952   69.417   3.9329 -1.429359 5.606199 
1 1 1    6   15    5 o  314.593   9.5477 44867.86  2666.76 44126.59  3772.19 45608.49  3770.55  311.940   13.619  317.247   13.385 -5.307892 19.09533 
1 1 1    6   15    6 o   34.291   2.3213  522.405   70.497  472.627   98.206  575.325  101.259   32.605   3.3921   35.977   3.1698 -3.371506 4.642597 
1 1 1    6   15    7 o  212.488   5.7320 20432.76  1014.26 20866.58  1243.38 19570.02  1753.45  216.215   6.4764  208.760   9.4593 7.455200 11.46393 
1 1 1    6   15    8 o  169.715   5.3731 12913.47  808.150 12028.46  1145.31 13791.05  1140.50  163.864   7.8715  175.566   7.3159 -11.70216 10.74629 
1 1 1    6   15    9 o   50.954   2.1023  1149.24   88.863  1140.22  107.694  1168.50  157.299   50.655   2.3944   51.254   3.4563 -0.5990372 4.204669 
1 1 1    6   15   10 o  165.038   4.5311 12240.99  625.402 12380.32  767.729 11966.16  1078.27  166.629   5.1889  163.448   7.4295 3.180573 9.062144 
1 1 1    6   15   11 o  193.171   5.2162 16807.36  842.330 16991.43  1033.61 16443.41  1453.42  195.053   5.9679  191.288   8.5570 3.765518 10.43249 
1 1 1    6   15   12 o  101.792   3.5683  4610.66  322.520  4610.66  322.520   0.0000   0.0000  101.792   3.5683  ?   ?       ?      ? 
1 1 1    6   15   13 o  161.568   5.1236 11646.22  735.049 11646.22  735.049   0.0000   0.0000  161.568   5.1236  ?   ?       ?      ? 
1 1 1    6   15   14 o  104.760   5.1622  4897.34  480.192  4897.34  480.192   0.0000   0.0000  104.760   5.1622  ?   ?       ?      ? 
1 1 1    6   15   15 o   65.989   2.4476  1997.96  134.313  2126.03  166.448  1758.93  227.404   69.146   2.7110   62.832   4.0760 6.314297 4.895237 
1 1 1    6   15   16 o   48.220   2.4727  1032.30  105.731  1096.98  154.284  975.029  145.183   49.640   3.5003   46.800   3.4937 2.840237 4.945493 
1 1 1    6   15   17 o   57.294   3.6062  1461.76  183.461   0.0000   0.0000  1461.76  183.461  ?   ?    57.294   3.6062      ?      ? 
1 1 1    6   15   18 o   73.234   1.9499  2378.37  125.493  2876.39  183.363  1939.57  172.118   80.434   2.5674   66.035   2.9354 14.39901 3.899747 
1 1 1    6   15   19 o  155.652   3.5811 10865.92  492.796  9849.94  704.077 11841.60  689.975  148.437   5.3418  162.867   4.7711 -14.42976 7.162288 
1 1 1    6   15   20 o  184.008   3.9078 15163.94  638.432 14965.18  904.680 15361.12  901.087  182.793   5.5738  185.223   5.4788 -2.429642 7.815653 
1 1 1    6   15   21 o   75.078   2.0620  2503.98  137.245  2602.13  201.068  2418.35  187.798   76.449   2.9620   73.706   2.8695 2.742653 4.123993 
1 1 1    6   15   22 o  226.089   4.8577 23098.90  975.067 23665.45  1387.25 22545.71  1370.80  228.854   6.8267  223.324   6.9128 5.529144 9.715499 
1 1 1    6   15   23 f   41.172   1.5731  732.905   56.332  861.197   91.582  654.826   71.446   43.982   2.3450   38.363   2.0974 5.619576 3.146155 
1 1 1    6   15   24 o  118.012   4.0675  6325.30  423.870  5853.95  616.685  6747.39  583.571  113.692   6.1087  122.333   5.3724 -8.641060 8.135018 
1 1 1    6   15   25 f   13.844   2.1277   80.886   27.386  151.385   42.659   31.463   35.718   18.424   2.6075   9.2625   3.3630 9.161964 4.255437 
1 1 1    6   15   26 o  135.767   3.8899  8338.88  436.780  8485.63  775.688  8270.75  528.534  136.068   6.4202  135.466   4.3940 0.6016998 7.779804 
1 1 1    6   15   27 o   82.023   3.2370  3084.92  232.065  2729.69  346.964  3372.47  312.165   77.531   5.0399   86.516   4.0635 -8.984993 6.474051 
1 1 1    6   15   28 o   27.744   2.3571  373.715   48.764  291.907   94.955  403.018   56.830   25.425   4.2061   30.063   2.1289 -4.638397 4.714189 
1 1 1    6   15   29 o   69.652   2.7541  2308.69  150.365  1923.20  276.632  2470.34  179.139   65.008   4.7923   74.296   2.7155 -9.287376 5.508201 
1 1 1    6   15   30 o   8.7672   2.3896   17.815   18.728   14.557   20.015   40.739   53.095   6.6503   2.4989   10.884   4.0739 -4.233830 4.779228 
1 1 1    6   15   31 o   30.858   2.4315  454.652   53.373  386.365  113.598  473.996   60.462   29.135   4.3911   32.582   2.0899 -3.446630 4.863038 
1 1 1    6   15   32 o   41.726   1.7554  776.565   64.294  803.762   99.410  757.007   84.299   42.325   2.6452   41.127   2.3084 1.197964 3.510777 
1 1 1    6   15   33 o   34.114   2.0321  516.541   55.766  506.975   65.857  540.778  104.828   33.658   2.2036   34.570   3.4150 -0.9124947 4.064230 
1 1 1    6   15   34 o   52.324   2.7864  1232.59  129.457  1232.59  129.457   0.0000   0.0000   52.324   2.7864  ?   ?       ?      ? 
1 1 1    6   15   35 o   57.298   2.3659  1493.89  115.899  1498.76  145.731  1485.49  191.180   57.608   2.8490   56.988   3.7781 0.6203041 4.731894 
1 1 1    6   15   36 o   75.624   2.8672  2746.19  174.662  2420.65  310.899  2896.32  211.128   71.469   4.8991   79.780   2.9804 -8.311119 5.734469 
1 1 1    6   15   37 o   30.181   2.9939  488.479   59.678  336.216  124.138  534.247   68.059   25.929   5.5587   34.432   2.2260 -8.503309 5.987874 
1 1 1    6   15   38 o   15.153   1.9956  111.368   24.896  124.273   31.438   89.665   40.769   16.608   2.1318   13.697   3.3742 2.911019 3.991164 
1 1 1    6   16    0 o  162.264   5.2108 11826.85  744.973 12792.06  1050.20 10849.22  1056.93  169.053   7.0238  155.474   7.6991 -0.000000 0.000000 
1 1 1    6   16    1 o  129.518   2.9945  7464.71  344.321  7635.05  487.484  7295.13  486.404  130.996   4.1910  128.041   4.2782 2.955139 5.988974 
1 1 1    6   16    2 o  272.355   11.729 33509.63  2836.47   0.0000   0.0000 33509.63  2836.47  ?   ?   272.355   11.729      ?      ? 
1 1 1    6   16    4 o  118.582   3.9792  6271.16  418.949  6176.68  592.454  6365.66  592.514  117.685   5.6696  119.479   5.5850 -1.794746 7.958384 
1 1 1    6   16    5 o  171.325   4.4873 12741.81  651.580 11943.77  798.194 14335.77  1128.07  163.642   5.4932  179.007   7.0971 -15.36494 8.974658 
1 1 1    6   16    6 o   96.376   3.4306  4139.69  293.509  4246.99  415.429  4032.74  414.741   97.627   4.7923   95.124   4.9102 2.502983 6.861185 
1 1 1    6   16    7 o   54.232   2.3376  1396.74  103.813  1601.59  130.523  1044.02  171.269   60.033   2.4486   48.431   3.9826 11.60163 4.675112 
1 1 1    6   16    8 o  196.115   5.5261 17826.79  890.215 18931.10  1091.33 15630.78  1538.96  205.900   5.9692  186.329   9.3017 19.57098 11.05226 
1 1 1    6   16    9 o   67.414   2.4326  2034.68  137.548  2062.02  169.392  1981.76  235.671   68.106   2.8011   66.722   3.9779 1.383263 4.865126 
1 1 1    6   16   10 f  107.488   3.0825  4986.52  282.065  4620.68  346.780  5701.75  484.876  101.885   3.8332  113.091   4.8285 -11.20644 6.165075 
1 1 1    6   16   11 o  237.896   7.2586 25372.55  1533.29 25372.55  1533.29   0.0000   0.0000  237.896   7.2586  ?   ?       ?      ? 
1 1 1    6   16   12 o   50.326   3.5454  1127.14  158.433  1127.14  158.433   0.0000   0.0000   50.326   3.5454  ?   ?       ?      ? 
1 1 1    6   16   13 o  193.987   5.1867 16819.84  845.306 16670.75  1037.38 17114.43  1458.23  193.052   6.0518  194.923   8.4252 -1.870911 10.37338 
1 1 1    6   16   14 f   37.715   2.0307  629.264   64.857  621.533   80.189  643.888  110.287   37.392   2.4152   38.038   3.2653 -0.6463928 4.061419 
1 1 1    6   16   15 o   53.292   2.0239  1248.32   83.189  1233.45   95.936  1293.40  167.021   52.684   2.0508   53.900   3.4898 -1.216518 4.047742 
1 1 1    6   16   16 o  254.329   6.8562 29596.08  1452.17 30130.00  1780.21 28534.23  2510.53  258.750   7.7483  249.909   11.314 8.841263 13.71247 
1 1 1    6   16   17 o  108.724   3.7315  5280.15  360.170  5270.30  514.288  5289.62  504.567  108.617   5.3324  108.830   5.2214 -0.2127609 7.463052 
1 1 1    6   16   18 o   76.875   2.1177  2632.36  144.214  2588.15  210.348  2671.57  198.101   76.259   3.1064   77.491   2.8790 -1.232384 4.235426 
1 1 1    6   16   19 o  221.772   5.8759 22101.91  1099.62 21735.51  1353.93 22811.95  1884.77  219.746   6.9389  223.798   9.4845 -4.052292 11.75178 
1 1 1    6   16   20 o   95.497   2.1916  4089.37  182.951  4233.43  241.008  3893.46  281.047   97.525   2.7831   93.470   3.3863 4.054977 4.383215 
1 1 1    6   16   21 o   58.084   1.7868  1488.76   91.590  1614.19  139.175  1392.93  121.644   60.219   2.6028   55.949   2.4486 4.270863 3.573531 
1 1 1    6   16   22 o   79.020   2.0166  2787.53  141.280  2641.35  201.331  2929.34  198.302   76.965   2.9460   81.074   2.7546 -4.109337 4.033197 
1 1 1    6   16   23 o  153.114   4.9477 10684.96  672.127 10591.09  967.645 10772.47  934.294  152.377   7.1517  153.852   6.8390 -1.474915 9.895452 
1 1 1    6   16   24 o   32.291   1.8823  470.764   53.301  523.231   72.821  410.220   78.227   34.267   2.3933   30.316   2.9061 3.951616 3.764701 
1 1 1    6   16   25 o  102.015   3.0140  4646.84  263.724  4540.14  330.826  4832.86  436.806  100.594   3.7037  103.436   4.7559 -2.841713 6.027955 
1 1 1    6   16   26 o   55.513   1.7834  1382.13   87.493  1284.99  127.010  1469.85  120.700   53.630   2.6671   57.396   2.3683 -3.766075 3.566841 
1 1 1    6   16   27 o   54.458   2.6138  1354.03  123.350  1228.53  191.492  1443.04  161.263   52.181   4.1329   56.735   3.2011 -4.554108 5.227571 
1 1 1    6   16   28 o  127.597   4.1441  7363.15  469.527   0.0000   0.0000  7363.15  469.527  ?   ?   127.597   4.1441      ?      ? 
1 1 1    6   16   29 o   19.610   2.3490  167.202   35.266  195.084   70.185  157.785   40.790   20.433   4.0116   18.786   2.4452 1.646484 4.698096 
1 1 1    6   16   30 o   69.953   2.4900  2166.82  149.215  2065.20  185.923  2350.74  250.123   67.810   3.0878   72.097   3.9071 -4.287262 4.979952 
1 1 1    6   16   31 o   11.116   2.3963   50.568   24.390   74.475   44.134   40.058   29.265   12.693   3.6932   9.5385   3.0543 3.154518 4.792521 
1 1 1    6   16   32 o   81.344   2.7748  3033.67  191.434  3097.75  239.467  2920.19  318.644   82.844   3.2554   79.845   4.4944 2.999397 5.549531 
1 1 1    6   16   33 o   47.745   2.7439  1025.14  116.328  1025.14  116.328   0.0000   0.0000   47.745   2.7439  ?   ?       ?      ? 
1 1 1    6   16   34 o   19.894   2.8310  199.702   47.120  242.319   60.019  131.232   76.076   23.168   2.9175   16.621   4.8525 6.546787 5.662018 
1 1 1    6   16   35 o   18.190   1.7757  155.782   27.016  182.472   36.313  122.696   40.430   20.166   2.0280   16.214   2.9154 3.951639 3.551422 
1 1 1    6   16   36 o   13.813   1.9837   85.645   24.330   0.0000   0.0000   85.645   24.330  ?   ?    13.813   1.9837      ?      ? 
1 1 1    6   16   37 o   10.333   2.5332   39.264   27.856   67.291   47.015   24.103   34.579   12.105   3.8708   8.5610   3.2687 3.543791 5.066323 
1 1 1    6   17    0 o   26.637   2.5754  329.717   57.201  290.015   77.128  378.250   85.274   24.726   3.7739   28.549   3.5056 -0.000000 0.000000 
1 1 1    6   17    1 o   57.191   2.6167  1455.51  132.846  1413.05  187.538  1498.27  188.208   56.353   3.7479   58.030   3.6526 -1.677570 5.233378 
1 1 1    6   17    2 o  133.014   4.3680  7907.69  515.405  7507.31  728.498  8308.94  729.289  129.620   6.3295  136.407   6.0211 -6.786392 8.735949 
1 1 1    6   17    3 f  106.147   3.6556  5013.11  344.550  5013.11  344.550   0.0000   0.0000  106.147   3.6556  ?   ?       ?      ? 
1 1 1    6   17    5 o  230.209   7.1024 23936.73  1450.36 25126.39  2049.52 22743.33  2052.74  236.041   9.7787  224.377   10.303 11.66412 14.20483 
1 1 1    6   17    6 o   25.086   2.1557  283.187   44.923  289.644   54.947  270.169   78.018   25.529   2.4239   24.642   3.5656 0.8874645 4.311494 
1 1 1    6   17    7 o   48.751   2.1962  1067.55   89.219  1088.51  109.348  1025.81  154.313   49.488   2.4884   48.013   3.6196 1.475437 4.392453 
1 1 1    6   17    8 o  165.271   4.5950 12345.56  632.484 12592.71  775.163 11853.29  1094.00  168.000   5.1963  162.542   7.5799 5.457825 9.190060 
1 1 1    6   17    9 o   62.259   2.3830  1742.74  123.861  1779.57  152.146  1670.38  213.283   63.268   2.7083   61.250   3.9216 2.017704 4.765915 
1 1 1    6   17   10 o  118.520   3.9939  6255.38  420.318  6255.38  420.318   0.0000   0.0000  118.520   3.9939  ?   ?       ?      ? 
1 1 1    6   17   11 o   85.999   3.2174  3290.51  245.691  3290.51  245.691   0.0000   0.0000   85.999   3.2174  ?   ?       ?      ? 
1 1 1    6   17   12 o  117.617   3.9848  6163.07  416.162  6163.07  416.162   0.0000   0.0000  117.617   3.9848  ?   ?       ?      ? 
1 1 1    6   17   13 o   37.870   1.9305  602.679   60.062  551.508   71.087  730.357  112.287   35.225   2.2728   40.515   3.1212 -5.290447 3.861036 
1 1 1    6   17   14 o   88.242   2.9386  3753.19  191.369  4023.44  221.511  2957.92  379.984   95.121   2.6226   81.363   5.2596 13.75800 5.877235 
1 1 1    6   17   15 o   75.764   3.2153  2669.29  199.809  3907.84  286.364  1494.25  278.926   93.699   3.4419   57.829   5.4319 35.86925 6.430609 
1 1 1    6   17   16 o   67.268   3.5405  2019.59  211.051  2197.48  302.506  1850.88  294.593   70.164   4.8555   64.371   5.1540 5.792564 7.080935 
1 1 1    6   17   17 o   19.216   2.3403  158.429   37.124  140.877   45.054  195.546   65.518   17.794   2.8515   20.638   3.7118 -2.843658 4.680619 
1 1 1    6   17   18 o   70.418   2.5817  2291.59  150.540  2463.33  186.492  1970.38  255.046   74.400   2.8229   66.436   4.3234 7.963982 5.163414 
1 1 1    6   17   19 o  136.335   4.4522  8308.34  538.971   0.0000   0.0000  8308.34  538.971  ?   ?   136.335   4.4522      ?      ? 
1 1 1    6   17   20 o   59.412   1.8016  1566.04   94.875  1696.54  138.460  1450.53  130.263   61.739   2.5257   57.085   2.5699 4.653973 3.603218 
1 1 1    6   17   21 o   85.820   1.9762  3230.82  149.040  2939.64  194.480  3645.17  231.995   81.221   2.6966   90.419   2.8896 -9.198235 3.952408 
1 1 1    6   17   22 o  119.066   2.9790  5960.50  284.758  5486.92  331.677  7288.22  555.360  110.831   3.3703  127.300   4.9131 -16.46899 5.958004 
1 1 1    6   17   23 f   94.951   2.4509  3912.77  172.910  3816.94  195.513  4256.83  370.461   92.554   2.3790   97.348   4.2858 -4.794426 4.901780 
1 1 1    6   17   24 o   26.293   1.6549  305.654   37.822  320.442   60.600  296.219   48.407   26.799   2.5466   25.786   2.1142 1.012926 3.309833 
1 1 1    6   17   25 o   37.307   1.7002  626.910   55.511  581.818   84.212  661.559   73.820   36.091   2.6278   38.523   2.1581 -2.431690 3.400351 
1 1 1    6   17   26 o   36.914   2.2024  607.759   72.191   0.0000   0.0000  607.759   72.191  ?   ?    36.914   2.2024      ?      ? 
1 1 1    6   17   27 o   34.528   2.1872  556.807   58.665  488.053  111.287  583.266   69.037   32.900   3.8094   36.156   2.1504 -3.255768 4.374467 
1 1 1    6   17   28 o   36.173   2.4355  609.479   74.059  516.572  120.923  665.244   93.685   33.800   4.0291   38.545   2.7372 -4.745266 4.870949 
1 1 1    6   17   29 o   17.616   2.5732  177.577   31.699  200.519   35.342   83.186   71.685   21.208   1.8767   14.025   4.7920 7.182998 5.146358 
1 1 1    6   17   30 o   51.822   1.8030  1194.15   82.426  1284.27  125.454  1125.70  109.338   53.511   2.6403   50.133   2.4562 3.378288 3.606097 
1 1 1    6   17   31 o   67.750   2.5064  2080.34  143.440  2087.69  177.696  2066.60  243.016   68.123   2.9376   67.378   4.0619 0.7456055 5.012884 
1 1 1    6   17   32 o   69.495   3.0353  2177.47  187.298  2177.47  187.298   0.0000   0.0000   69.495   3.0353  ?   ?       ?      ? 
1 1 1    6   17   33 o   60.675   2.4208  1670.01  125.115  1666.89  156.349  1675.57  208.628   60.786   2.8967   60.564   3.8795 0.2221603 4.841660 
1 1 1    6   17   34 f   77.807   2.7266  2755.83  180.014  2693.99  222.900  2871.81  305.247   76.938   3.2628   78.676   4.3694 -1.738548 5.453187 
1 1 1    6   17   35 o   37.201   2.2701  603.273   65.774  693.964  132.755  573.768   75.721   38.736   3.8596   35.665   2.3911 3.071255 4.540264 
1 1 1    6   17   36 o   15.602   2.5375  134.908   26.458   73.997   70.990  144.734   28.512   13.238   4.7499   17.966   1.7873 -4.728742 5.075041 
1 1 1    6   17   37 o   14.338   2.0709   94.086   24.959   83.088   31.659  112.146   40.570   13.276   2.7750   15.400   3.0746 -2.123537 4.141729 
1 1 1    6   18    0 o  165.692   7.4693 12322.24  1093.83   0.0000   0.0000 12322.24  1093.83  165.692   7.4693  165.692   7.4693 -0.000000 0.000000 
1 1 1    6   18    1 o   85.524   3.1995  3261.71  242.662  3071.87  343.039  3451.85  343.313   83.022   4.6533   88.026   4.3923 -5.003433 6.398918 
1 1 1    6   18    2 o  144.940   4.1883  9573.21  501.625  9927.70  613.295  8856.78  871.886  149.251   4.6277  140.629   6.9823 8.621704 8.376671 
1 1 1    6   18    3 o  167.700   4.8049 12972.01  662.031 13683.40  809.883 11539.32  1149.33  175.127   5.2082  160.272   8.0761 14.85498 9.609806 
1 1 1    6   18    4 o   65.974   2.7779  1935.15  162.733  1935.15  162.733   0.0000   0.0000   65.974   2.7779  ?   ?       ?      ? 
1 1 1    6   18    5 o  136.523   4.4969  8365.20  542.113  9391.21  767.794  7345.21  765.539  144.960   5.9650  128.085   6.7311 16.87483 8.993799 
1 1 1    6   18    6 o  206.582   9.0714 19238.87  1663.99   0.0000   0.0000 19238.87  1663.99  ?   ?   206.582   9.0714      ?      ? 
1 1 1    6   18    7 o  126.660   4.2186  7183.20  473.397  7698.77  667.390  6661.10  671.600  131.276   5.7254  122.044   6.1974 9.231766 8.437299 
1 1 1    6   18    8 o   61.349   2.7091  1673.38  147.573  1673.38  147.573   0.0000   0.0000   61.349   2.7091  ?   ?       ?      ? 
1 1 1    6   18    9 o  122.150   5.8184  6672.03  631.081  6672.03  631.081   0.0000   0.0000  122.150   5.8184  ?   ?       ?      ? 
1 1 1    6   18   10 o  126.113   4.2053  7116.86  470.850  7012.88  667.754  7219.67  664.027  125.187   6.0072  127.039   5.8866 -1.852119 8.410631 
1 1 1    6   18   11 o  169.900   5.3740 12898.75  810.728 12898.75  810.728   0.0000   0.0000  169.900   5.3740  ?   ?       ?      ? 
1 1 1    6   18   12 o   53.242   2.2679  1278.30  100.950  1313.24  124.385  1210.88  172.791   54.345   2.5777   52.140   3.7322 2.205017 4.535825 
1 1 1    6   18   13 o  210.613   6.5282 20074.13  1219.30 21291.51  1728.62 18868.72  1720.10  217.081   8.9679  204.145   9.4892 12.93584 13.05637 
1 1 1    6   18   14 o   59.817   4.6087  1606.78  243.565  1413.10  342.208  1805.63  346.742   56.125   6.8667   63.508   6.1488 -7.383038 9.217333 
1 1 1    6   18   15 f   58.498   2.1997  1558.24   98.373  1594.12  113.967  1453.35  194.833   59.887   2.1432   57.109   3.8421 2.777824 4.399440 
1 1 1    6   18   16 o  109.881   3.7759  5382.00  368.407  5382.00  368.407   0.0000   0.0000  109.881   3.7759  ?   ?       ?      ? 
1 1 1    6   18   17 o   90.523   2.7697  3569.69  212.824  3378.75  261.612  3943.34  365.959   87.082   3.3833   93.964   4.3862 -6.881821 5.539425 
1 1 1    6   18   18 o   36.159   1.7937  580.411   57.501  557.449   78.688  606.722   84.232   35.394   2.5037   36.923   2.5692 -1.528934 3.587384 
1 1 1    6   18   19 o   55.743   2.3434  1446.45  106.594  1557.81  130.549  1223.70  184.633   59.159   2.4852   52.328   3.9737 6.831188 4.686841 
1 1 1    6   18   20 o   74.834   2.4717  2527.51  158.339  2603.07  200.717  2403.00  257.647   76.397   2.9588   73.271   3.9601 3.125969 4.943399 
1 1 1    6   18   21 o  101.592   3.6181  4614.88  326.380  4614.88  326.380   0.0000   0.0000  101.592   3.6181  ?   ?       ?      ? 
1 1 1    6   18   22 o  114.007   2.4314  5781.30  242.578  5620.60  315.319  6014.31  379.694  112.144   3.1666  115.869   3.6905 -3.724556 4.862784 
1 1 1    6   18   23 o   78.122   1.7552  2674.95  117.034  2558.06  145.141  2892.21  197.880   75.770   2.1573   80.473   2.7693 -4.703377 3.510370 
1 1 1    6   18   24 o   31.269   1.5629  433.785   42.447  320.704   57.544  568.758   62.867   26.808   2.4174   35.730   1.9815 -8.922581 3.125777 
1 1 1    6   18   25 o   59.927   2.2352  1672.46  111.442  1412.17  185.777  1818.78  139.286   56.030   3.7341   63.823   2.4578 -7.792416 4.470354 
1 1 1    6   18   26 o   65.417   2.0035  1939.47  114.924  1658.56  167.033  2191.98  158.366   60.811   3.0934   70.023   2.5470 -9.212364 4.007066 
1 1 1    6   18   27 o   9.1480   1.9626   37.791   17.347   40.711   23.352   34.197   25.911   9.4186   2.6699   8.8773   2.8773 0.5412283 3.925175 
1 1 1    6   18   29 o   55.582   1.8064  1383.97   88.978  1391.77  130.123  1377.12  121.943   55.714   2.6303   55.451   2.4766 0.2631111 3.612786 
1 1 1    6   18   30 o   25.283   2.9776  287.642   66.848  287.642   66.848   0.0000   0.0000   25.283   2.9776  ?   ?       ?      ? 
1 1 1    6   18   31 o   55.928   2.8042  1406.99  139.260  1406.99  139.260   0.0000   0.0000   55.928   2.8042  ?   ?       ?      ? 
1 1 1    6   18   32 o   27.209   1.9429  326.636   46.423  401.663   71.242  271.269   61.200   29.879   2.6853   24.539   2.8087 5.339466 3.885835 
1 1 1    6   18   33 o   12.229   2.4863   69.205   26.853   67.217   49.716   70.024   31.908   12.256   3.9864   12.203   2.9723 0.5247116E-01 4.972534 
1 1 1    6   18   34 o   28.759   2.3689  361.295   50.868  412.367  108.989  347.071   57.516   29.772   4.1228   27.747   2.3345 2.024195 4.737865 
1 1 1    6   18   35 o   55.540   1.8506  1397.60   91.181  1400.60  131.876  1394.84  126.209   55.573   2.6725   55.507   2.5607 0.6653595E-01 3.701251 
1 1 1    6   18   36 o   18.983   2.4616  151.411   36.302  211.124   72.979  131.778   41.847   20.945   4.0707   17.020   2.7690 3.925003 4.923169 
1 1 1    6   19    0 o  238.575   10.404 25673.63  2194.48   0.0000   0.0000 25673.63  2194.48  238.575   10.404  238.575   10.404 -0.000000 0.000000 
1 1 1    6   19    1 o  226.021   7.0300 23159.91  1406.10 21005.22  1988.68 25313.96  1988.39  215.286   10.403  236.756   9.4583 -21.46985 14.06004 
1 1 1    6   19    2 o  104.609   3.6657  4888.98  339.868  5240.59  481.317  4539.32  479.978  108.383   5.0013  100.835   5.3607 7.548225 7.331481 
1 1 1    6   19    3 o  163.342   5.2748 12048.60  757.527 13986.74  1072.19 10116.88  1070.42  176.682   6.8343  150.003   8.0365 26.67862 10.54959 
1 1 1    6   19    4 o  136.171   3.8847  8320.00  440.777  8391.83  538.764  8174.60  766.518  137.210   4.4221  135.132   6.3882 2.078720 7.769436 
1 1 1    6   19    5 o  223.739   9.8148 22676.06  1949.88 22676.06  1949.88   0.0000   0.0000  223.739   9.8148  ?   ?       ?      ? 
1 1 1    6   19    6 o   83.046   4.4874  3075.31  330.905  3075.31  330.905   0.0000   0.0000   83.046   4.4874  ?   ?       ?      ? 
1 1 1    6   19    7 o   48.715   2.4980  1055.05  108.053  1055.05  108.053   0.0000   0.0000   48.715   2.4980  ?   ?       ?      ? 
1 1 1    6   19    8 o   63.892   3.9298  1818.61  222.948   0.0000   0.0000  1818.61  222.948  ?   ?    63.892   3.9298      ?      ? 
1 1 1    6   19    9 o   94.345   4.8315  3973.04  404.750   0.0000   0.0000  3973.04  404.750  ?   ?    94.345   4.8315      ?      ? 
1 1 1    6   19   10 o  133.549   4.3785  7992.85  518.481  7474.43  730.629  8518.77  735.885  129.150   6.3712  137.948   6.0077 -8.798355 8.756944 
1 1 1    6   19   11 o  151.319   4.8754 10274.77  654.494 10805.38  927.917  9749.44  923.289  155.245   6.7314  147.394   7.0546 7.851105 9.750884 
1 1 1    6   19   12 o  121.203   4.0732  6571.99  437.923  6945.55  621.973  6204.75  616.694  124.641   5.6199  117.765   5.8975 6.875839 8.146390 
1 1 1    6   19   13 o  134.014   4.4105  8065.72  522.731  8941.08  742.372  7204.91  736.172  141.304   5.9167  126.724   6.5424 14.57937 8.821015 
1 1 1    6   19   14 o  268.520   7.1532 34009.66  1444.67 35093.01  1668.29 30761.58  2888.69  279.412   6.7242  257.628   12.628 21.78400 14.30637 
1 1 1    6   19   15 o   95.285   3.0810  4169.83  242.014  4391.75  296.689  3728.54  418.379   99.291   3.3652   91.279   5.1619 8.011505 6.161986 
1 1 1    6   19   16 o   93.205   2.8691  3812.76  226.502  3667.87  278.561  4095.47  389.106   90.708   3.4585   95.703   4.5789 -4.995239 5.738239 
1 1 1    6   19   17 o  179.907   8.1299 14732.41  1298.72 14732.41  1298.72   0.0000   0.0000  179.907   8.1299  ?   ?       ?      ? 
1 1 1    6   19   18 o  132.763   4.4030  7971.42  519.015  7897.88  736.274  8044.05  731.744  132.136   6.2753  133.391   6.1780 -1.255157 8.806084 
1 1 1    6   19   19 o  113.076   3.1831  5706.90  319.594  5706.90  319.594   0.0000   0.0000  113.076   3.1831  ?   ?       ?      ? 
1 1 1    6   19   20 o   52.435   2.0555  1223.56   95.704  1223.56   95.704   0.0000   0.0000   52.435   2.0555  ?   ?       ?      ? 
1 1 1    6   19   21 o   63.605   1.7190  1803.72   96.076  1805.22  127.081  1801.73  146.782   63.654   2.2484   63.555   2.6010 0.9925079E-01 3.438066 
1 1 1    6   19   22 o   18.538   1.7876  154.626   29.165  140.041   42.830  167.236   39.825   17.708   2.7239   19.367   2.3158 -1.658846 3.575287 
1 1 1    6   19   23 o   66.988   2.3782  2091.65  132.328  1767.64  221.350  2271.85  165.073   62.658   3.9785   71.318   2.6067 -8.660252 4.756393 
1 1 1    6   19   24 o   52.948   1.6669  1249.44   78.302  1208.29  108.052  1294.93  113.630   52.034   2.3386   53.862   2.3759 -1.828743 3.333766 
1 1 1    6   19   25 o   62.192   1.5717  1714.06   82.948  1685.44  102.722  1767.71  140.622   61.497   1.8812   62.886   2.5183 -1.388992 3.143365 
1 1 1    6   19   26 o   86.536   1.9932  3344.16  151.032  3294.16  197.169  3415.16  234.945   85.816   2.5875   87.256   3.0324 -1.440369 3.986323 
1 1 1    6   19   27 o   56.289   2.2736  1434.46  103.780  1450.50  124.165  1397.28  189.031   56.956   2.4551   55.622   3.8274 1.334690 4.547157 
1 1 1    6   19   28 o   38.749   2.1533  671.476   67.591  665.874   80.410  684.967  124.776   38.577   2.3475   38.920   3.6105 -0.3434868 4.306561 
1 1 1    6   19   29 o   29.581   4.2958  399.385  112.833  399.385  112.833   0.0000   0.0000   29.581   4.2958  ?   ?       ?      ? 
1 1 1    6   19   30 o   65.093   2.8609  1906.73  165.356  1906.73  165.356   0.0000   0.0000   65.093   2.8609  ?   ?       ?      ? 
1 1 1    6   19   31 o   11.062   2.0042   68.738   20.605  -1.3056   46.632   85.732   22.969   8.2715   3.5469   13.852   1.8674 -5.580917 4.008485 
1 1 1    6   19   32 o   24.631   2.6495  275.519   45.652  291.368  100.314  271.379   51.269   24.679   4.7501   24.583   2.3487 0.9578323E-01 5.299071 
1 1 1    6   19   33 o   20.618   2.9242  240.525   35.246  145.099   97.284  254.944   37.815   17.376   5.5693   23.859   1.7850 -6.482740 5.848382 
1 1 1    6   19   34 o   18.046   2.7479  147.712   44.032   0.0000   0.0000  147.712   44.032  ?   ?    18.046   2.7479      ?      ? 
1 1 1    6   19   35 o   40.435   2.0657  709.836   69.293  846.059  126.570  651.533   82.805   42.919   3.3212   37.951   2.4572 4.967815 4.131417 
1 1 1    6   20    0 o   53.741   3.7538  1302.86  177.122   0.0000   0.0000  1302.86  177.122   53.741   3.7538   53.741   3.7538 -0.000000 0.000000 
1 1 1    6   20    1 o   69.685   2.8978  2165.53  179.000  2322.69  254.136  2010.80  252.164   72.205   3.9638   67.166   4.2281 5.038445 5.795594 
1 1 1    6   20    2 o   98.854   3.5294  4362.49  309.773  4431.46  439.007  4294.10  437.171   99.635   4.9622   98.073   5.0202 1.562584 7.058699 
1 1 1    6   20    3 o  204.995   6.4007 19007.48  1164.10 19910.78  1647.32 18106.44  1645.25  209.949   8.8365  200.041   9.2625 9.907959 12.80144 
1 1 1    6   20    4 o  114.889   5.5616  5901.12  567.365  5901.12  567.365   0.0000   0.0000  114.889   5.5616  ?   ?       ?      ? 
1 1 1    6   20    5 o  111.114   5.4326  5518.72  535.997  5518.72  535.997   0.0000   0.0000  111.114   5.4326  ?   ?       ?      ? 
1 1 1    6   20    6 o   63.197   3.9498  1779.59  221.647  1779.59  221.647   0.0000   0.0000   63.197   3.9498  ?   ?       ?      ? 
1 1 1    6   20    7 f  111.477   3.8448  5554.24  380.553  5633.29  539.451  5475.92  536.925  112.270   5.4113  110.684   5.4632 1.586319 7.689505 
1 1 1    6   20    8 o  219.744   5.9446 21970.73  1086.40 22369.62  1329.68 21169.77  1884.19  223.378   6.7038  216.110   9.8190 7.267868 11.88920 
1 1 1    6   20    9 o   68.300   2.9034  2083.36  175.522  1895.44  248.540  2270.33  247.913   65.209   4.2924   71.391   3.9108 -6.182167 5.806835 
1 1 1    6   20   10 o  234.103   10.270 24930.18  2134.74   0.0000   0.0000 24930.18  2134.74  ?   ?   234.103   10.270      ?      ? 
1 1 1    6   20   11 o   97.551   4.9585  4251.48  429.507   0.0000   0.0000  4251.48  429.507  ?   ?    97.551   4.9585      ?      ? 
1 1 1    6   20   12 o   21.651   2.9459  219.074   54.730  295.138   77.158  142.050   77.643   25.742   3.3756   17.560   4.8290 8.182020 5.891869 
1 1 1    6   20   13 o  171.449   4.4073 13126.13  670.948 13126.13  670.948   0.0000   0.0000  171.449   4.4073  ?   ?       ?      ? 
1 1 1    6   20   14 o   22.978   2.0024  223.969   31.191  218.236   34.182  252.496   76.245   22.160   1.7372   23.796   3.6084 -1.636244 4.004829 
1 1 1    6   20   15 o  100.175   3.2171  4561.97  270.589  4725.33  335.780  4259.38  456.987  102.908   3.6747   97.442   5.2817 5.465149 6.434224 
1 1 1    6   20   16 o  111.850   3.3684  5867.91  282.379  6118.08  326.176  5119.49  564.169  117.139   3.1359  106.561   5.9624 10.57774 6.736811 
1 1 1    6   20   17 o   92.401   2.7504  3805.50  225.662  3805.50  225.662   0.0000   0.0000   92.401   2.7504  ?   ?       ?      ? 
1 1 1    6   20   18 o   24.041   1.6885  256.998   36.045  256.998   36.045   0.0000   0.0000   24.041   1.6885  ?   ?       ?      ? 
1 1 1    6   20   19 o   23.527   2.2132  251.122   43.060  258.460   52.564  236.153   75.081   24.084   2.4580   22.969   3.6813 1.114590 4.426432 
1 1 1    6   20   20 o   18.779   1.8025  156.117   29.933  176.288   44.492  139.438   40.458   19.880   2.5205   17.679   2.5773 2.201336 3.604912 
1 1 1    6   20   21 o   54.249   1.8446  1330.85   87.700  1149.83  128.489  1488.74  119.998   50.721   2.8529   57.777   2.3390 -7.055874 3.689208 
1 1 1    6   20   22 f   63.399   1.9461  1811.39  108.519  1661.87  160.674  1936.79  147.152   60.938   2.9694   65.859   2.5163 -4.921429 3.892215 
1 1 1    6   20   23 o  130.674   2.7256  7632.18  311.689  7365.69  404.653  8020.93  488.748  128.026   3.5596  133.322   4.1286 -5.296234 5.451207 
1 1 1    6   20   24 o   49.812   1.4353  1089.78   59.598  1059.28   72.227  1154.86  105.496   48.772   1.6678   50.852   2.3364 -2.079433 2.870588 
1 1 1    6   20   25 o   29.014   1.4777  367.752   37.668  312.781   49.392  444.171   58.236   26.476   2.1010   31.552   2.0786 -5.076271 2.955456 
1 1 1    6   20   26 o   79.350   2.4962  2785.44  155.375  2728.78  180.588  2946.93  304.868   78.086   2.6045   80.614   4.2591 -2.527267 4.992354 
1 1 1    6   20   27 o   39.959   2.3635  750.383   77.977  815.558   96.824  630.093  131.539   42.662   2.5560   37.256   3.9763 5.406277 4.726925 
1 1 1    6   20   28 o   98.164   3.6693  4365.80  319.836  4365.80  319.836   0.0000   0.0000   98.164   3.6693  ?   ?       ?      ? 
1 1 1    6   20   29 o   48.530   4.0855  1074.49  176.053  1074.49  176.053   0.0000   0.0000   48.530   4.0855  ?   ?       ?      ? 
1 1 1    6   20   30 o   63.423   1.9223  1794.16  107.781  1983.97  161.840  1642.89  144.482   66.404   2.7448   60.442   2.6921 5.961727 3.844636 
1 1 1    6   20   31 o   46.474   2.3647  978.082   85.333  986.141  167.846  975.273   99.095   46.351   4.0782   46.598   2.3950 -0.2468109 4.729458 
1 1 1    6   20   32 o   19.622   2.5567  179.228   31.294  181.147   80.565  178.887   33.960   19.267   4.7413   19.976   1.9146 -0.7081738 5.113329 
1 1 1    6   20   33 o   17.561   2.6087  122.015   34.362  204.025   74.135   99.576   38.779   20.602   4.1951   14.520   3.1020 6.082329 5.217399 
1 1 1    6   20   34 o   29.499   1.9067  400.132   48.304  373.479   77.434  417.110   61.803   28.593   3.0499   30.404   2.2892 -1.811216 3.813434 
1 1 1    6   20   35 o   45.381   1.8947  949.809   75.163  828.578  111.574  1050.54  101.703   42.577   2.9512   48.185   2.3770 -5.607891 3.789447 
1 1 1    6   21    0 o  136.373   6.3835  8347.67  769.128   0.0000   0.0000  8347.67  769.128  136.373   6.3835  136.373   6.3835 -0.000000 0.000000 
1 1 1    6   21    1 o   97.023   3.4969  4202.44  301.207  4123.10  426.770  4281.19  425.177   96.105   5.0011   97.942   4.8890 -1.836914 6.993766 
1 1 1    6   21    2 o  118.234   5.6892  6250.16  597.277  6250.16  597.277   0.0000   0.0000  118.234   5.6892  ?   ?       ?      ? 
1 1 1    6   21    3 o  287.953   12.589 38073.52  3218.74 38073.52  3218.74   0.0000   0.0000  287.953   12.589  ?   ?       ?      ? 
1 1 1    6   21    4 o  158.282   7.1950 11247.22  1011.22 11247.22  1011.22   0.0000   0.0000  158.282   7.1950  ?   ?       ?      ? 
1 1 1    6   21    5 o  200.100   6.2889 18128.47  1112.81 20018.68  1575.33 16245.87  1572.16  210.714   8.4197  189.486   9.3440 21.22710 12.57780 
1 1 1    6   21    6 f  183.085   8.1786 15108.99  1329.59 15108.99  1329.59   0.0000   0.0000  183.085   8.1786  ?   ?       ?      ? 
1 1 1    6   21    7 o  210.542   9.3084 20091.01  1740.20 20091.01  1740.20   0.0000   0.0000  210.542   9.3084  ?   ?       ?      ? 
1 1 1    6   21    8 o   88.285   3.3438  3499.64  259.598  4075.19  368.392  2931.92  365.875   95.575   4.3409   80.995   5.0873 14.58056 6.687641 
1 1 1    6   21    9 o   32.447   2.5383  469.746   73.023  493.011  102.457  445.727  104.102   33.268   3.4684   31.625   3.7071 1.642992 5.076650 
1 1 1    6   21   10 o   41.720   2.2434  792.881   76.897  824.801   93.626  726.720  134.794   43.065   2.4485   40.375   3.7598 2.689121 4.486792 
1 1 1    6   21   11 o  115.619   3.4147  5951.65  330.264  5900.16  403.483  6056.19  574.915  115.002   3.9513  116.236   5.5703 -1.234032 6.829406 
1 1 1    6   21   12 o  179.764   5.7068 14673.60  910.675 14956.79  1282.65 14385.72  1293.20  181.570   7.9557  177.959   8.1839 3.610809 11.41355 
1 1 1    6   21   13 o   61.771   2.4315  1746.21  121.594  1816.24  146.393  1590.43  218.353   63.880   2.5809   59.662   4.1217 4.218239 4.863066 
1 1 1    6   21   14 o  143.852   4.6992  9365.99  599.980  9594.30  843.992  9132.74  853.081  145.673   6.5249  142.030   6.7643 3.642822 9.398409 
1 1 1    6   21   15 o   75.714   2.7411  2762.90  152.773  2949.06  176.454  2205.62  305.296   81.377   2.4420   70.051   4.9082 11.32560 5.482129 
1 1 1    6   21   16 o   63.505   2.2200  1795.15  125.183  1795.15  125.183   0.0000   0.0000   63.505   2.2200  ?   ?       ?      ? 
1 1 1    6   21   17 o  112.200   5.4273  5682.93  540.711  5682.93  540.711   0.0000   0.0000  112.200   5.4273  ?   ?       ?      ? 
1 1 1    6   21   18 o   85.815   2.9397  3395.19  210.071  3582.60  260.137  3043.87  356.167   89.501   3.2733   82.130   4.8839 7.371071 5.879411 
1 1 1    6   21   19 o   60.797   2.3268  1614.57  118.655  1537.60  144.109  1776.59  209.079   58.676   2.7660   62.918   3.7424 -4.241772 4.653616 
1 1 1    6   21   20 o   58.059   2.7626  1518.19  142.027  1382.23  199.989  1656.54  201.736   55.402   4.0653   60.716   3.7419 -5.314121 5.525271 
1 1 1    6   21   21 o   60.007   2.3646  1582.45  120.600  1507.00  148.680  1727.58  206.207   58.037   2.8851   61.976   3.7471 -3.939259 4.729115 
1 1 1    6   21   22 o   46.864   2.0928  977.347   73.275  972.063   83.425  995.184  153.279   46.698   2.0119   47.031   3.6704 -0.3331261 4.185647 
1 1 1    6   21   23 o   20.129   2.5736  191.431   31.953  193.839   34.686  177.937   82.122   20.855   1.8731   19.403   4.7944 1.452475 5.147284 
1 1 1    6   21   24 o   23.961   2.0162  235.198   25.814  230.002   27.093  286.381   85.037   22.737   1.3420   25.186   3.8025 -2.448618 4.032358 
1 1 1    6   21   25 o   8.3569   2.3890   17.523   13.875   17.860   14.204   10.497   64.868   6.4758   2.1320   10.238   4.2761 -3.762211 4.778068 
1 1 1    6   21   26 o   17.245   1.8001  132.653   27.564  132.653   27.564   0.0000   0.0000   17.245   1.8001  ?   ?       ?      ? 
1 1 1    6   21   27 o   4.8151   1.8193   7.4165   10.641   7.4165   10.641   0.0000   0.0000   4.8151   1.8193  ?   ?       ?      ? 
1 1 1    6   21   28 f   64.483   1.9632  1860.18  112.114  2015.23  165.808  1729.57  152.175   66.942   2.7895   62.024   2.7631 4.918419 3.926318 
1 1 1    6   21   29 o   68.504   2.0314  2120.73  122.809  2047.76  182.212  2181.46  166.240   67.359   3.0464   69.649   2.6880 -2.289864 4.062799 
1 1 1    6   21   30 o   19.253   2.4600  166.592   42.056   0.0000   0.0000  166.592   42.056  ?   ?    19.253   2.4600      ?      ? 
1 1 1    6   21   31 o   22.184   2.6320  228.110   42.504  233.763   88.162  226.398   48.514   21.960   4.6653   22.408   2.4383 -0.4483337 5.264071 
1 1 1    6   21   32 o   30.013   1.9485  426.290   49.243  338.445   78.104  484.248   63.441   27.217   3.2318   32.810   2.1776 -5.593229 3.897021 
1 1 1    6   21   33 o   24.115   1.6263  259.728   34.392  207.796   46.353  323.330   51.297   21.437   2.4351   26.793   2.1561 -5.355982 3.252505 
1 1 1    6   21   34 o   48.354   1.8606  1057.94   79.490  1103.91  119.437  1021.38  106.503   49.250   2.7311   47.457   2.5274 1.793304 3.721157 
1 1 1    6   22    1 o  214.121   9.4645 20822.51  1799.46 20822.51  1799.46   0.0000   0.0000  214.121   9.4645  ?   ?       ?      ? 
1 1 1    6   22    2 o  249.526   10.980 28508.71  2432.79 28508.71  2432.79   0.0000   0.0000  249.526   10.980  ?   ?       ?      ? 
1 1 1    6   22    3 o   72.957   3.0003  2378.14  193.673  2626.22  275.338  2135.20  272.474   76.745   4.0405   69.169   4.4364 7.575890 6.000559 
1 1 1    6   22    4 o  125.509   4.2421  7082.47  470.392  7915.56  666.722  6256.77  663.759  132.949   5.6477  118.070   6.3312 14.87896 8.484164 
1 1 1    6   22    5 o   51.333   2.6552  1177.18  120.715  1090.51  171.831  1261.65  169.625   49.454   3.9130   53.212   3.5900 -3.757362 5.310364 
1 1 1    6   22    6 o   31.919   2.5836  454.990   73.054  422.660  103.906  486.593  102.731   30.790   3.8005   33.047   3.5009 -2.257133 5.167213 
1 1 1    6   22    7 o  292.507   12.982 39903.09  3371.91 39903.09  3371.91   0.0000   0.0000  292.507   12.982  ?   ?       ?      ? 
1 1 1    6   22    8 f   46.767   2.6223  974.684  108.860  998.414  156.467  952.422  151.553   47.318   3.7240   46.217   3.6930 1.101021 5.244670 
1 1 1    6   22    9 o   46.570   2.5890  968.088  106.917  1026.61  151.323  909.751  151.083   47.983   3.5517   45.157   3.7679 2.825645 5.178024 
1 1 1    6   22   10 o   64.718   2.6289  1960.66  137.416  2116.01  167.156  1636.78  241.350   68.942   2.7306   60.493   4.4932 8.448978 5.257823 
1 1 1    6   22   11 o   86.074   2.7391  3256.43  197.790  3154.07  241.050  3467.34  346.030   84.114   3.2274   88.034   4.4267 -3.920021 5.478268 
1 1 1    6   22   12 o  107.758   3.4435  5346.43  305.007  5593.00  372.369  4843.73  531.693  111.872   3.7486  103.644   5.7774 8.227913 6.886967 
1 1 1    6   22   13 o   20.482   2.2998  184.937   29.786  182.277   32.439  199.228   75.199   20.245   1.8045   20.718   4.2307 -0.4729385 4.599503 
1 1 1    6   22   14 o  128.335   6.1359  7458.65  699.211  7458.65  699.211   0.0000   0.0000  128.335   6.1359  ?   ?       ?      ? 
1 1 1    6   22   15 o   20.637   3.9025  196.880   68.893  196.880   68.893   0.0000   0.0000   20.637   3.9025  ?   ?       ?      ? 
1 1 1    6   22   16 f   58.750   2.5223  1547.87  131.353  1601.68  182.606  1490.17  189.086   59.828   3.4374   57.673   3.6923 2.154839 5.044685 
1 1 1    6   22   17 f   91.056   2.4944  3445.71  178.800  3165.99  205.667  4311.46  361.819   84.205   2.7507   97.907   4.1619 -13.70152 4.988759 
1 1 1    6   22   18 o   82.158   2.6866  2957.49  186.650  2798.03  228.447  3277.66  323.715   79.039   3.2550   85.276   4.2751 -6.236954 5.373265 
1 1 1    6   22   19 o   33.910   2.2255  491.218   63.017  449.550   75.701  585.266  113.729   31.717   2.6879   36.103   3.5477 -4.385309 4.450991 
1 1 1    6   22   20 o   33.416   2.1882  513.228   53.372  523.631   60.605  477.287  112.651   34.278   1.9912   32.554   3.8972 1.724487 4.376370 
1 1 1    6   22   21 o   38.770   2.0088  643.367   56.644  622.521   63.407  725.746  126.049   37.374   1.9107   40.167   3.5341 -2.793724 4.017544 
1 1 1    6   22   22 o   15.299   2.4182   63.992   20.476   53.568   21.341  184.887   72.677   10.750   2.3049   19.847   4.2519 -9.097234 4.836462 
1 1 1    6   22   23 o   51.283   2.0658  1210.41   85.349  1257.25  102.408  1103.88  154.441   53.065   2.1734   49.500   3.5138 3.565372 4.131606 
1 1 1    6   22   24 o   17.971   1.6157  140.525   25.303  125.898   32.238  163.992   40.834   16.791   2.1623   19.151   2.4013 -2.359785 3.231359 
1 1 1    6   22   25 o   77.141   2.5684  2667.71  175.927  2667.71  175.927   0.0000   0.0000   77.141   2.5684  ?   ?       ?      ? 
1 1 1    6   22   26 o   32.537   1.4751  487.267   40.224  521.193   50.331  427.292   66.920   34.191   1.6578   30.883   2.4404 3.308191 2.950237 
1 1 1    6   22   27 o   42.217   1.3807  794.464   51.322  782.317   68.054  810.483   78.149   41.860   1.8309   42.574   2.0672 -0.7142982 2.761460 
1 1 1    6   22   28 o   47.294   2.1810  1084.47   84.186  778.191  137.049  1270.08  106.687   41.348   3.7328   53.241   2.2568 -11.89275 4.361990 
1 1 1    6   22   29 o   20.522   2.3938  189.157   43.619   0.0000   0.0000  189.157   43.619  ?   ?    20.522   2.3938      ?      ? 
1 1 1    6   22   30 o   24.135   2.8723  265.665   53.825  293.282  103.152  255.332   63.096   24.568   4.9004   23.703   2.9979 0.8646774 5.744666 
1 1 1    6   22   31 o   35.292   1.5555  560.868   48.342  556.801   73.039  564.038   64.489   35.147   2.3404   35.437   2.0495 -0.2897720 3.110907 
1 1 1    6   22   32 o   22.387   1.6278  229.099   31.812  246.306   42.369  206.864   48.163   23.403   2.0389   21.372   2.5380 2.030430 3.255530 
1 1 1    6   22   33 o   55.470   2.2397  1411.91  108.044  1412.10  139.570  1411.62  170.675   55.660   2.8240   55.281   3.4770 0.3787994 4.479383 
1 1 1    6   23    0 o   60.168   4.0221  1632.75  212.678   0.0000   0.0000  1632.75  212.678   60.168   4.0221   60.168   4.0221 -0.000000 0.000000 
1 1 1    6   23    1 f   74.001   4.2868  2445.50  281.679   0.0000   0.0000  2445.50  281.679  ?   ?    74.001   4.2868      ?      ? 
1 1 1    6   23    2 o   91.698   4.7934  3760.91  390.294   0.0000   0.0000  3760.91  390.294  ?   ?    91.698   4.7934      ?      ? 
1 1 1    6   23    3 o  199.628   6.3069 18164.63  1117.48 18774.03  1581.58 17557.12  1579.14  203.057   8.7718  196.200   9.0644 6.857025 12.61375 
1 1 1    6   23    4 o   84.123   3.2348  3164.73  241.604  3139.49  343.100  3189.55  340.276   83.786   4.6117   84.461   4.5372 -0.6751938 6.469504 
1 1 1    6   23    5 o   86.435   3.2861  3342.58  252.107  3467.45  357.961  3219.69  355.123   88.046   4.5787   84.824   4.7149 3.222816 6.572282 
1 1 1    6   23    6 o  107.241   3.8126  5177.12  361.403  4626.96  512.098  5723.01  510.109  101.483   5.6829  112.998   5.0840 -11.51476 7.625163 
1 1 1    6   23    7 o   56.465   2.7402  1427.20  136.938  1300.19  194.260  1552.64  193.064   53.946   4.0555   58.983   3.6863 -5.037205 5.480444 
1 1 1    6   23    8 o   31.413   3.6261  440.485  101.144  440.485  101.144   0.0000   0.0000   31.413   3.6261  ?   ?       ?      ? 
1 1 1    6   23    9 o   29.892   2.6114  403.686   68.176  486.022   96.290  320.922   96.540   33.002   3.2859   26.781   4.0597 6.220825 5.222886 
1 1 1    6   23   10 o   36.897   2.5301  609.112   82.777  642.867  116.683  574.911  117.450   37.935   3.4640   35.859   3.6886 2.075806 5.060191 
1 1 1    6   23   11 o  111.828   3.9129  5646.05  387.887  6038.33  549.991  5257.85  547.130  115.753   5.3510  107.902   5.7105 7.850761 7.825829 
1 1 1    6   23   12 o   90.487   4.7972  3680.63  385.444  3680.63  385.444   0.0000   0.0000   90.487   4.7972  ?   ?       ?      ? 
1 1 1    6   23   13 o  176.675   5.5639 14109.48  872.852 14109.48  872.852   0.0000   0.0000  176.675   5.5639  ?   ?       ?      ? 
1 1 1    6   23   14 o  107.430   3.4436  5383.65  302.538  5706.98  369.543  4726.47  526.844  112.854   3.6878  102.006   5.8166 10.84766 6.887132 
1 1 1    6   23   15 o   22.123   2.6743  257.746   44.185  305.647   53.296  152.451   79.018   26.186   2.2921   18.060   4.8325 8.126125 5.348527 
1 1 1    6   23   16 f   21.315   2.5481  200.837   31.503  198.456   33.699  217.332   88.711   21.114   1.7974   21.516   4.7686 -0.4020634 5.096102 
1 1 1    6   23   17 o   28.881   2.8039  375.577   71.870  377.273  100.211  373.782  103.132   28.955   3.8977   28.807   4.0319 0.1477852 5.607894 
1 1 1    6   23   18 o   67.014   2.3652  2006.19  133.007  1988.58  163.031  2041.23  230.007   66.689   2.7532   67.339   3.8467 -0.6506958 4.730424 
1 1 1    6   23   19 o   54.056   2.2818  1285.77  102.859  1240.07  124.532  1383.86  182.467   52.663   2.6631   55.449   3.7060 -2.785934 4.563645 
1 1 1    6   23   20 f   67.418   2.5424  2072.19  141.088  2118.02  171.302  1975.54  248.774   68.775   2.8051   66.062   4.2410 2.713783 5.084756 
1 1 1    6   23   21 o   73.655   2.3765  2367.87  135.860  2294.99  156.603  2589.61  273.162   71.649   2.4615   75.661   4.0660 -4.011406 4.753027 
1 1 1    6   23   22 o   80.235   2.9406  3187.90  172.135  3447.63  199.236  2423.26  341.852   87.784   2.5560   72.686   5.2967 15.09834 5.881187 
1 1 1    6   23   23 o   45.643   2.1293  1027.39   75.578  1167.59   91.629  729.008  133.676   51.142   2.0177   40.144   3.7502 10.99866 4.258529 
1 1 1    6   23   24 o   16.830   2.7106  127.145   40.507  127.145   40.507   0.0000   0.0000   16.830   2.7106  ?   ?       ?      ? 
1 1 1    6   23   25 o   21.783   1.3109  211.666   25.347  206.859   35.298  216.784   36.422   21.528   1.8465   22.038   1.8613 -0.5094624 2.621795 
1 1 1    6   23   26 o   23.396   1.8080  249.020   36.936  223.209   55.751  269.213   49.310   22.274   2.8188   24.519   2.2649 -2.245274 3.616030 
1 1 1    6   23   27 o   16.487   1.7538  120.949   24.749   96.674   32.605  153.948   38.015   14.445   2.6392   18.530   2.3105 -4.084350 3.507685 
1 1 1    6   23   28 o   35.817   1.5318  574.848   48.096  573.252   63.158  577.052   74.208   35.786   1.9876   35.849   2.3313 -0.6327820E-01 3.063550 
1 1 1    6   23   29 o   29.013   1.3758  361.828   32.835  338.045   39.039  419.332   60.702   27.499   1.5988   30.528   2.2394 -3.028233 2.751529 
1 1 1    6   23   30 o   30.154   1.6115  410.047   42.905  414.421   57.884  404.714   63.917   30.357   2.1474   29.952   2.4033 0.4057159 3.222919 
1 1 1    6   23   31 o   34.705   2.5626  576.008   65.927  518.978  133.993  594.224   75.727   33.136   4.5540   36.273   2.3511 -3.137482 5.125136 
1 1 1    6   23   32 o   52.539   2.1690  1264.89   97.133  1267.32  121.663  1260.62  161.311   52.837   2.5932   52.241   3.4775 0.5963516 4.337955 
1 1 1    6   24    0 o   64.736   4.1302  1889.82  235.199   0.0000   0.0000  1889.82  235.199   64.736   4.1302   64.736   4.1302 -0.000000 0.000000 
1 1 1    6   24    1 f  139.356   4.6231  8780.00  572.001  8928.12  809.369  8632.19  808.495  140.551   6.4853  138.162   6.5903 2.388809 9.246120 
1 1 1    6   24    2 o   74.636   3.0678  2497.97  202.710  2721.98  287.061  2275.15  286.291   78.006   4.1444   71.266   4.5242 6.740685 6.135510 
1 1 1    6   24    3 f   75.498   4.3105  2552.13  288.966   0.0000   0.0000  2552.13  288.966  ?   ?    75.498   4.3105      ?      ? 
1 1 1    6   24    4 o   37.982   3.5649  644.400  120.228   0.0000   0.0000  644.400  120.228  ?   ?    37.982   3.5649      ?      ? 
1 1 1    6   24    5 o   68.407   2.9342  2096.89  177.854  2269.21  253.062  1928.69  250.013   71.206   4.0024   65.607   4.2917 5.598999 5.868393 
1 1 1    6   24    6 o   76.826   3.0948  2646.43  211.116  2660.63  299.727  2632.44  297.411   77.030   4.3821   76.622   4.3714 0.4073334 6.189645 
1 1 1    6   24    7 o  123.330   4.2544  6914.02  461.985  7950.55  654.743  5886.29  651.956  132.750   5.5546  113.910   6.4457 18.84023 8.508865 
1 1 1    6   24    8 o   22.936   2.8008  239.487   55.676  260.658   79.081  218.680   78.400   24.143   3.6889   21.729   4.2155 2.414000 5.601661 
1 1 1    6   24    9 o   82.576   4.5842  3062.18  336.129  3062.18  336.129   0.0000   0.0000   82.576   4.5842  ?   ?       ?      ? 
1 1 1    6   24   10 o   32.580   3.5655  474.740  103.147  474.740  103.147   0.0000   0.0000   32.580   3.5655  ?   ?       ?      ? 
1 1 1    6   24   11 o   84.947   4.6570  3249.55  351.271  3249.55  351.271   0.0000   0.0000   84.947   4.6570  ?   ?       ?      ? 
1 1 1    6   24   12 o   65.731   2.9147  1953.78  168.414  2272.89  238.546  1636.66  237.803   71.180   3.7742   60.282   4.4427 10.89812 5.829390 
1 1 1    6   24   13 o   32.499   2.0618  466.472   52.030  460.670   60.221  483.554  103.334   32.156   2.1091   32.842   3.5434 -0.6858215 4.123625 
1 1 1    6   24   14 o  122.271   4.1669  6829.15  452.088  6490.02  632.839  7182.60  646.065  119.118   5.9831  125.423   5.8011 -6.305000 8.333735 
1 1 1    6   24   15 o   83.331   2.7700  3073.70  193.359  2973.48  235.318  3282.01  339.268   81.451   3.2537   85.211   4.4840 -3.760353 5.540079 
1 1 1    6   24   16 o  109.811   3.9384  5519.18  382.967  5067.56  542.102  5969.12  541.092  105.185   5.8042  114.437   5.3250 -9.252113 7.876825 
1 1 1    6   24   17 o   54.728   2.3090  1391.09   91.582  1428.44  103.918  1261.21  193.794   56.602   2.0676   52.854   4.1293 3.748573 4.618044 
1 1 1    6   24   18 o   69.982   2.5793  2296.31  134.465  2380.55  154.704  2036.04  271.920   73.000   2.3867   66.963   4.5732 6.036522 5.158521 
1 1 1    6   24   19 o  109.131   4.0670  5488.60  392.530  5395.10  578.349  5568.47  534.485  108.079   6.0265  110.183   5.4630 -2.103867 8.134068 
1 1 1    6   24   20 o   39.792   2.2089  714.077   74.413  721.044   92.535  701.325  125.189   40.138   2.5963   39.445   3.5743 0.6935272 4.417746 
1 1 1    6   24   21 o   45.371   2.7898  960.757  108.206  1207.15  149.531  689.903  156.778   51.810   3.2504   38.933   4.5351 12.87701 5.579612 
1 1 1    6   24   22 o   63.498   2.2848  1803.68  128.825  1803.68  128.825   0.0000   0.0000   63.498   2.2848  ?   ?       ?      ? 
1 1 1    6   24   23 o   22.374   2.4636  234.043   29.894  235.209   31.800  225.183   87.666   22.975   1.5588   21.773   4.6742 1.201599 4.927274 
1 1 1    6   24   24 o   77.441   2.1502  2699.13  147.759  2823.35  213.080  2584.08  205.076   79.158   3.0315   75.723   3.0500 3.435234 4.300322 
1 1 1    6   24   25 o   41.669   2.0405  755.000   66.545  839.423  132.560  726.557   76.943   43.043   3.4683   40.295   2.1505 2.748188 4.080914 
1 1 1    6   24   26 o   15.256   1.7114  106.433   20.782  106.881   25.024  105.437   37.305   15.467   1.8222   15.046   2.8974 0.4204178 3.422754 
1 1 1    6   24   27 o   35.545   1.4910  560.540   46.060  538.912   58.852  594.729   73.996   34.701   1.9100   36.390   2.2900 -1.689156 2.982033 
1 1 1    6   24   28 o   31.317   1.4962  425.264   40.588  374.693   51.020  512.446   66.989   28.893   1.9887   33.741   2.2360 -4.847918 2.992381 
1 1 1    6   24   29 o   46.118   1.7470  960.397   71.522  931.938  100.448  989.662  101.862   45.419   2.4907   46.817   2.4503 -1.398487 3.493921 
1 1 1    6   24   30 o   24.464   1.6420  261.944   35.120  219.472   45.274  326.115   55.650   22.051   2.3122   26.876   2.3319 -4.824947 3.283952 
1 1 1    6   24   31 o   30.426   2.7285  429.759   68.660  436.372  121.488  426.655   83.226   30.331   4.5108   30.520   3.0711 -0.1888847 5.457024 
1 1 1    6   25    0 o   64.595   4.1343  1883.48  234.899   0.0000   0.0000  1883.48  234.899   64.595   4.1343   64.595   4.1343 -0.000000 0.000000 
1 1 1    6   25    1 o   71.907   3.0176  2319.30  192.492  2437.42  272.585  2201.79  271.867   73.752   4.1624   70.063   4.3700 3.688492 6.035111 
1 1 1    6   25    2 o  128.442   4.3516  7474.94  496.228  7627.05  702.374  7323.34  701.173  129.771   6.0954  127.113   6.2123 2.658440 8.703249 
1 1 1    6   25    3 o  137.943   4.6115  8644.22  564.839  8604.74  799.637  8683.54  797.971  137.618   6.5438  138.268   6.4995 -0.6499939 9.223076 
1 1 1    6   25    4 o   51.801   2.6762  1201.58  122.723  1323.75  175.175  1083.83  171.981   54.406   3.6261   49.197   3.9369 5.208530 5.352379 
1 1 1    6   25    5 f   76.322   4.3533  2614.14  295.020   0.0000   0.0000  2614.14  295.020  ?   ?    76.322   4.3533      ?      ? 
1 1 1    6   25    6 o   59.319   3.9085  1576.52  205.865   0.0000   0.0000  1576.52  205.865  ?   ?    59.319   3.9085      ?      ? 
1 1 1    6   25    7 o   13.102   4.2992   74.013   57.776   0.0000   0.0000   74.013   57.776  ?   ?    13.102   4.2992      ?      ? 
1 1 1    6   25    8 f   53.206   3.8187  1269.73  180.414  1269.73  180.414   0.0000   0.0000   53.206   3.8187  ?   ?       ?      ? 
1 1 1    6   25    9 o   88.001   4.7611  3496.52  372.033  3496.52  372.033   0.0000   0.0000   88.001   4.7611  ?   ?       ?      ? 
1 1 1    6   25   10 f   89.162   4.8003  3593.16  380.042  3593.16  380.042   0.0000   0.0000   89.162   4.8003  ?   ?       ?      ? 
1 1 1    6   25   11 o   97.218   3.3476  4428.74  268.673  4750.00  332.094  3820.07  457.105  102.872   3.6356   91.565   5.6222 11.30741 6.695261 
1 1 1    6   25   12 o   68.793   2.5995  2142.71  146.579  2170.43  176.891  2081.96  261.850   69.668   2.8595   67.917   4.3420 1.751411 5.199000 
1 1 1    6   25   13 o   48.482   2.5692  1087.28  105.722  1182.05  134.999  936.997  170.010   51.392   2.9584   45.571   4.2015 5.821049 5.138492 
1 1 1    6   25   14 o   27.052   2.6866  344.070   55.399  357.122   65.516  311.324  103.771   28.270   2.6099   25.834   4.6968 2.436522 5.373231 
1 1 1    6   25   15 o   47.100   2.3005  978.836   89.374  951.578  107.327  1040.49  161.420   46.136   2.6199   48.064   3.7823 -1.927902 4.601015 
1 1 1    6   25   16 o   83.092   2.7035  3003.68  190.480  2765.72  232.891  3484.52  331.056   78.451   3.3432   87.734   4.2496 -9.282288 5.407087 
1 1 1    6   25   17 o   31.222   2.3859  466.220   52.692  487.095   59.607  391.583  112.707   33.048   2.0313   29.397   4.3178 3.650764 4.771784 
1 1 1    6   25   18 f   41.802   2.3214  780.111   80.563  769.945   97.644  801.789  142.583   41.471   2.6517   42.133   3.8112 -0.6626930 4.642889 
1 1 1    6   25   19 o   74.260   2.6681  2486.55  166.228  2479.70  204.081  2500.05  286.533   74.312   3.0928   74.209   4.3485 0.1033249 5.336179 
1 1 1    6   25   20 o   13.358   3.7156   83.148   45.677   83.148   45.677   0.0000   0.0000   13.358   3.7156  ?   ?       ?      ? 
1 1 1    6   25   22 o   40.520   2.9342  738.665  105.572   0.0000   0.0000  738.665  105.572  ?   ?    40.520   2.9342      ?      ? 
1 1 1    6   25   23 o   34.898   2.7230  612.199   74.338  718.283   91.741  409.377  126.852   40.000   2.5830   29.797   4.7944 10.20230 5.445928 
1 1 1    6   25   24 o   30.651   1.7875  415.070   48.246  480.315   74.162  367.198   63.526   32.702   2.5540   28.600   2.5015 4.102251 3.574958 
1 1 1    6   25   25 o   36.931   1.6476  611.942   54.008  608.910   75.275  615.159   77.534   36.841   2.3011   37.020   2.3587 -0.1788101 3.295209 
1 1 1    6   25   26 o   22.059   1.6083  220.645   30.824  228.964   40.131  208.674   48.138   22.602   1.9996   21.517   2.5195 1.084467 3.216609 
1 1 1    6   25   27 o   23.170   1.4556  241.896   29.831  218.558   42.325  264.934   42.050   22.042   2.1625   24.298   1.9490 -2.255920 2.911196 
1 1 1    6   25   28 o   55.005   1.6815  1341.36   81.297  1199.83  106.160  1542.06  126.419   51.581   2.3179   58.429   2.4367 -6.847923 3.363016 
1 1 1    6   25   29 o   41.064   2.1618  754.714   77.973  661.839  101.648  887.491  121.538   38.077   3.0065   44.051   3.1072 -5.974667 4.323602 
1 1 1    6   25   30 o   31.255   3.1748  500.643   77.457  370.871  129.291  573.296   96.739   27.138   5.5526   35.371   3.0801 -8.233053 6.349648 
1 1 1    6   26    0 o   9.6919   5.2105   60.008   61.924   0.0000   0.0000   60.008   61.924   9.6919   5.2105   9.6919   5.2105 -0.000000 0.000000 
1 1 1    6   26    1 o   79.181   3.1786  2826.27  223.317  2704.14  316.041  2948.06  315.594   77.446   4.5958   80.917   4.3924 -3.470924 6.357261 
1 1 1    6   26    2 o   90.570   3.4264  3705.98  275.440  3831.87  390.008  3580.69  389.056   92.130   4.7675   89.010   4.9225 3.119469 6.852737 
1 1 1    6   26    3 o   65.007   2.9004  1900.18  167.388  1861.05  237.070  1939.07  236.375   64.330   4.1503   65.684   4.0528 -1.354126 5.800854 
1 1 1    6   26    4 o   25.772   2.8506  298.303   63.302  358.181   95.604  251.558   84.472   28.248   3.8116   23.296   4.2398 4.951632 5.701222 
1 1 1    6   26    5 o   25.719   2.7690  301.851   61.019  362.199   87.974  245.903   84.707   28.428   3.4851   23.010   4.3040 5.417879 5.538094 
1 1 1    6   26    6 o   13.349   4.3696   77.318   59.698   77.318   59.698   0.0000   0.0000   13.349   4.3696  ?   ?       ?      ? 
1 1 1    6   26    7 o   27.581   3.7239  341.637   91.198  341.637   91.198   0.0000   0.0000   27.581   3.7239  ?   ?       ?      ? 
1 1 1    6   26    8 o   17.177   4.3301  138.257   66.026   0.0000   0.0000  138.257   66.026  ?   ?    17.177   4.3301      ?      ? 
1 1 1    6   26    9 o   80.073   4.5056  2898.66  320.354   0.0000   0.0000  2898.66  320.354  ?   ?    80.073   4.5056      ?      ? 
1 1 1    6   26   10 o   46.914   2.3333  982.095   97.198  982.095   97.198   0.0000   0.0000   46.914   2.3333  ?   ?       ?      ? 
1 1 1    6   26   11 o   64.484   2.5585  1888.64  134.239  1919.56  161.235  1818.80  242.344   65.516   2.7716   63.452   4.3013 2.064632 5.116949 
1 1 1    6   26   12 o   60.900   2.7818  1662.65  149.193  1386.68  203.557  1982.97  219.305   55.421   4.1365   66.379   3.7208 -10.95856 5.563668 
1 1 1    6   26   13 o   59.460   2.4735  1589.30  120.892  1587.93  145.707  1592.32  216.565   59.565   2.7549   59.356   4.1090 0.2086601 4.947083 
1 1 1    6   26   14 o   97.254   3.0416  4203.14  247.994  4045.96  301.826  4529.73  435.077   94.801   3.5856   99.706   4.9143 -4.905029 6.083264 
1 1 1    6   26   15 o   24.113   1.9191  260.282   41.038  260.230   59.531  260.329   56.651   24.105   2.7813   24.120   2.6451 -0.1457787E-01 3.838243 
1 1 1    6   26   16 o   36.518   2.3701  599.790   70.541  599.478   84.465  600.510  128.255   36.598   2.5991   36.437   3.9641 0.1615334 4.740219 
1 1 1    6   26   17 o   18.534   2.7439  152.285   32.670  149.919   35.339  166.200   85.695   18.324   2.1719   18.744   5.0398 -0.4192429 5.487863 
1 1 1    6   26   18 f   6.0986   2.5315   3.9963   22.537   3.9963   22.537   0.0000   0.0000   6.0986   2.5315  ?   ?       ?      ? 
1 1 1    6   26   19 o   26.112   3.8256  309.357   88.700  309.357   88.700   0.0000   0.0000   26.112   3.8256  ?   ?       ?      ? 
1 1 1    6   26   20 o   37.193   2.7336  628.012   90.256  609.560  126.610  647.077  128.697   36.632   3.8925   37.754   3.8390 -1.122131 5.467139 
1 1 1    6   26   21 o   49.272   2.1832  1107.96   93.664  1174.11  123.367  1017.94  143.915   51.115   2.7181   47.429   3.4172 3.685810 4.366406 
1 1 1    6   26   22 o   16.274   3.4203  124.876   52.954  132.600   70.074  114.595   80.852   16.713   4.5842   15.834   5.0775 0.8788509 6.840696 
1 1 1    6   26   23 o   15.105   3.0025  106.515   38.853  106.515   38.853   0.0000   0.0000   15.105   3.0025  ?   ?       ?      ? 
1 1 1    6   26   24 o   14.730   1.9951   86.066   25.755  189.021   43.774   31.558   31.851   20.509   2.4038   8.9517   3.1848 11.55685 3.990161 
1 1 1    6   26   25 o   22.924   1.9662  234.572   39.073  254.027   63.461  222.695   49.586   23.636   3.0237   22.212   2.5142 1.424570 3.932426 
1 1 1    6   26   26 f   38.472   1.5698  661.136   53.095  632.568   69.704  700.625   81.951   37.519   2.0923   39.426   2.3409 -1.907028 3.139692 
1 1 1    6   26   27 o   17.476   1.8768  129.792   27.364   94.662   33.955  194.882   46.218   14.200   2.7924   20.751   2.5083 -6.550984 3.753585 
1 1 1    6   26   28 o   16.479   2.0011  107.168   26.242   84.358   30.367  174.441   52.150   13.415   2.6433   19.543   3.0052 -6.128362 4.002285 
1 1 1    6   27    0 o   46.550   3.8509  987.796  156.663   0.0000   0.0000  987.796  156.663   46.550   3.8509   46.550   3.8509 -0.000000 0.000000 
1 1 1    6   27    1 o   59.667   2.8246  1603.16  149.646  1598.30  211.906  1607.99  211.358   59.574   4.0059   59.760   3.9831 -0.1851196 5.649110 
1 1 1    6   27    2 o   62.113   2.8647  1738.73  157.883  1816.85  223.642  1661.10  222.921   63.523   3.9649   60.703   4.1358 2.820930 5.729342 
1 1 1    6   27    3 o   63.657   2.8902  1826.40  163.353  1805.06  231.322  1847.63  230.711   63.279   4.1169   64.034   4.0576 -0.7556076 5.780424 
1 1 1    6   27    4 o   14.294   4.4688   91.756   62.977   91.756   62.977   0.0000   0.0000   14.294   4.4688  ?   ?       ?      ? 
1 1 1    6   27    5 o   47.990   3.7755  1036.00  160.880  1036.00  160.880   0.0000   0.0000   47.990   3.7755  ?   ?       ?      ? 
1 1 1    6   27    6 o   67.686   2.9646  2070.41  177.541  2286.00  252.581  1859.87  249.609   71.224   3.9938   64.147   4.3822 7.077095 5.929111 
1 1 1    6   27    7 o   68.335   2.9703  2108.20  180.209  2089.80  255.907  2126.31  253.815   68.029   4.2365   68.640   4.1644 -0.6110611 5.940519 
1 1 1    6   27    8 o   49.363   2.7476  1098.55  120.239  1112.59  166.055  1083.08  174.333   49.717   3.7615   49.008   4.0061 0.7086411 5.495271 
1 1 1    6   27    9 o   57.694   2.8371  1501.48  145.199  1411.19  202.904  1596.26  207.870   55.899   4.0879   59.488   3.9353 -3.589489 5.674278 
1 1 1    6   27   10 o  103.998   3.7018  4937.59  341.603  4706.72  473.891  5187.31  492.866  101.456   5.2603  106.540   5.2099 -5.083359 7.403680 
1 1 1    6   27   11 f   48.236   3.5770  1047.37  153.203  1047.37  153.203   0.0000   0.0000   48.236   3.5770  ?   ?       ?      ? 
1 1 1    6   27   12 o  137.603   4.7166  8835.14  575.435  9199.31  805.185  8454.99  822.674  140.722   6.4439  134.484   6.8892 6.238205 9.433194 
1 1 1    6   27   13 o   6.7107   2.0689  -7.7079   21.489   5.1189   38.852 -13.3612   25.793   7.8979   3.3049   5.5235   2.4897 2.374461 4.137781 
1 1 1    6   27   14 o   55.780   2.3738  1366.03  109.932  1308.00  132.366  1495.04  197.363   54.036   2.7587   57.525   3.8639 -3.488808 4.747653 
1 1 1    6   27   15 o   88.322   2.9046  3480.96  214.770  3374.08  261.419  3702.88  376.705   86.555   3.4014   90.089   4.7092 -3.534149 5.809125 
1 1 1    6   27   16 o   18.673   3.2706  165.850   52.376  168.654   65.108  160.706   88.174   18.936   3.9977   18.410   5.1773 0.5260334 6.541107 
1 1 1    6   27   17 o   31.705   3.8210  456.108  107.573  456.108  107.573   0.0000   0.0000   31.705   3.8210  ?   ?       ?      ? 
1 1 1    6   27   18 o   83.332   2.8531  3138.47  199.986  3093.44  245.582  3227.11  344.567   82.769   3.3415   83.895   4.6254 -1.126472 5.706172 
1 1 1    6   27   19 o   41.593   2.4321  828.334   77.624  881.896   91.315  688.805  147.384   44.374   2.3175   38.812   4.2766 5.562031 4.864159 
1 1 1    6   27   20 o   77.496   2.8590  2817.69  182.533  2970.65  224.099  2516.15  314.638   81.137   3.1106   73.855   4.7978 7.281448 5.717937 
1 1 1    6   27   21 o   39.357   2.3918  741.946   71.815  786.881   84.150  621.485  137.779   41.901   2.2617   36.812   4.2151 5.088882 4.783553 
1 1 1    6   27   22 o   61.518   2.9485  1742.91  159.989  1989.82  228.221  1504.30  224.347   65.944   3.8976   57.092   4.4254 8.851852 5.897082 
1 1 1    6   27   23 o   25.403   3.0493  341.903   59.055  406.136   72.363  213.814  102.187   29.979   2.7184   20.826   5.4593 9.152185 6.098650 
1 1 1    6   27   24 o   12.796   3.1033   73.235   41.942   85.736   50.248   44.514   76.164   13.460   3.9476   12.132   4.7893 1.328104 6.206553 
1 1 1    6   27   25 f   43.944   2.3329  849.909   81.488  962.493  158.701  809.599   94.962   45.570   3.9221   42.318   2.5272 3.251514 4.665750 
1 1 1    6   27   26 o   10.618   2.4488   42.190   36.267 -153.8779   80.274   92.472   40.652   7.3100   3.5892   13.926   3.3322 -6.615736 4.897548 
1 1 1    6   27   27 o   38.162   2.0572  655.612   69.709  655.612   69.709   0.0000   0.0000   38.162   2.0572  ?   ?       ?      ? 
1 1 1    6   28    0 o   84.150   4.7155  3208.71  349.816   0.0000   0.0000  3208.71  349.816   84.150   4.7155   84.150   4.7155 -0.000000 0.000000 
1 1 1    6   28    1 o   62.943   2.8978  1790.76  161.709  1906.54  229.032  1675.66  228.352   65.007   3.9678   60.879   4.2243 4.127758 5.795534 
1 1 1    6   28    2 f   97.696   5.1430  4353.96  446.143  4353.96  446.143   0.0000   0.0000   97.696   5.1430  ?   ?       ?      ? 
1 1 1    6   28    3 o   72.493   4.3481  2379.63  279.890  2379.63  279.890   0.0000   0.0000   72.493   4.3481  ?   ?       ?      ? 
1 1 1    6   28    4 o   36.414   2.6448  598.094   85.306  547.777  120.099  649.332  121.192   34.846   3.8815   37.982   3.5935 -3.135983 5.289562 
1 1 1    6   28    5 f   52.576   2.7435  1248.11  127.953  1310.65  180.902  1185.49  181.004   53.917   3.7787   51.235   3.9786 2.681461 5.487058 
1 1 1    6   28    6 o   88.533   3.4335  3569.30  269.913  3553.79  381.203  3584.90  382.228   88.339   4.8598   88.728   4.8515 -0.3895798 6.866940 
1 1 1    6   28    7 o   35.135   2.7314  557.793   84.822  565.987  115.106  548.057  125.477   35.447   3.6571   34.823   4.0580 0.6238899 5.462761 
1 1 1    6   28    8 o   21.256   2.5852  220.992   42.363  175.578   76.554  241.037   50.860   19.291   4.5441   23.222   2.4665 -3.931383 5.170398 
1 1 1    6   28    9 o   26.378   2.3564  305.210   42.227  301.029   46.455  325.092  101.310   25.978   2.0139   26.778   4.2608 -0.8000965 4.712783 
1 1 1    6   28   10 o   33.871   2.7461  526.293   80.995  569.476  107.559  469.733  123.095   35.569   3.4056   32.172   4.3090 3.396656 5.492289 
1 1 1    6   28   11 f   31.181   2.4953  442.422   61.537  447.988   72.459  428.021  116.551   31.642   2.5790   30.721   4.2727 0.9210796 4.990691 
1 1 1    6   28   12 o   86.100   3.2170  3333.38  245.945  3333.38  245.945   0.0000   0.0000   86.100   3.2170  ?   ?       ?      ? 
1 1 1    6   28   13 o   41.204   3.9924  770.410  146.068   0.0000   0.0000  770.410  146.068  ?   ?    41.204   3.9924      ?      ? 
1 1 1    6   28   14 o   64.536   3.9237  1891.26  224.847   0.0000   0.0000  1891.26  224.847  ?   ?    64.536   3.9237      ?      ? 
1 1 1    6   28   15 o   42.264   3.6923  809.479  138.564  809.479  138.564   0.0000   0.0000   42.264   3.6923  ?   ?       ?      ? 
1 1 1    6   28   16 o   50.248   2.4163  1137.81  100.974  1131.42  122.836  1151.12  177.316   50.187   2.7564   50.309   3.9693 -0.1220589 4.832532 
1 1 1    6   28   17 o   19.160   3.1078  190.518   51.167  228.580   62.014  109.349   90.560   22.512   3.1024   15.809   5.3861 6.703017 6.215672 
1 1 1    6   28   18 o   22.569   2.0145  236.475   38.878  196.044   60.512  264.898   50.736   20.825   3.2725   24.313   2.3501 -3.487833 4.028918 
1 1 1    6   28   19 o   24.174   2.9238  284.827   54.911  304.095   65.974  241.383   99.065   25.975   2.8604   22.372   5.1002 3.603083 5.847529 
1 1 1    6   28   20 o   40.657   2.4246  753.336   82.679  758.218  101.756  743.852  141.831   41.008   2.7946   40.306   3.9630 0.7016029 4.849177 
1 1 1    6   28   21 o   50.051   2.2181  1149.92   96.477  1206.56  126.192  1070.24  149.673   51.680   2.7500   48.422   3.4811 3.257813 4.436271 
1 1 1    6   28   22 f   31.034   2.4809  428.805   65.411  398.584   80.319  488.320  112.715   29.582   3.0578   32.485   3.9077 -2.902641 4.961819 
1 1 1    6   28   23 o   25.675   3.1188  312.343   69.520  311.277   95.674  313.534  101.192   25.861   4.1664   25.489   4.6421 0.3725758 6.237628 
1 1 1    6   28   24 o   48.387   2.5500  1060.34  109.560  1060.34  109.560   0.0000   0.0000   48.387   2.5500  ?   ?       ?      ? 
1 1 1    6   28   25 o   11.691   2.2912   71.037   25.018   86.461   29.157   27.976   48.717   13.618   2.5036   9.7648   3.8381 3.852758 4.582453 
1 1 1    6   28   26 o   20.673   3.7258  203.880   65.877   0.0000   0.0000  203.880   65.877  ?   ?    20.673   3.7258      ?      ? 
1 1 1    6   29    2 o   40.247   2.6530  731.116   94.802  718.329  133.974  743.940  134.167   39.889   3.7825   40.605   3.7212 -0.7156792 5.306053 
1 1 1    6   29    3 o   49.029   2.7739  1085.12  120.650  1024.48  167.349  1150.75  174.101   47.596   3.9597   50.461   3.8856 -2.865036 5.547735 
1 1 1    6   29    4 o   49.026   2.7784  1085.01  120.801  1013.18  167.462  1162.95  174.428   47.324   3.9852   50.728   3.8724 -3.403671 5.556714 
1 1 1    6   29    5 o   54.769   2.8684  1358.26  139.278  1263.88  195.689  1455.14  198.275   52.809   4.1732   56.728   3.9363 -3.918716 5.736721 
1 1 1    6   29    6 o   38.025   2.7535  650.382   92.751  605.793  126.134  702.878  136.861   36.615   3.8796   39.435   3.9085 -2.819862 5.507060 
1 1 1    6   29    7 o   20.090   3.3532  188.798   58.134  177.516   75.592  205.131   90.949   19.392   4.4801   20.787   4.9905 -1.395367 6.706472 
1 1 1    6   29    8 o   79.743   2.9018  2924.47  189.492  2996.73  229.380  2769.20  336.268   81.649   3.1639   77.836   4.8654 3.812920 5.803631 
1 1 1    6   29    9 o   20.999   2.7161  197.727   50.644   0.0000   0.0000  197.727   50.644  ?   ?    20.999   2.7161      ?      ? 
1 1 1    6   29   10 o   24.898   3.0823  285.957   65.879  279.861   86.626  294.320  101.454   24.832   3.9288   24.964   4.7505 -0.1323128 6.164579 
1 1 1    6   29   11 o   73.439   3.1528  2465.19  205.568  2410.89  288.885  2520.90  292.584   72.610   4.4807   74.269   4.4367 -1.659233 6.305611 
1 1 1    6   29   12 o   90.671   2.9466  3676.29  225.165  3530.34  275.495  3969.95  390.780   88.349   3.5118   92.993   4.7326 -4.644089 5.893220 
1 1 1    6   29   13 o   28.597   2.0246  365.372   51.410  365.372   51.410   0.0000   0.0000   28.597   2.0246  ?   ?       ?      ? 
1 1 1    6   29   14 o   33.610   2.4425  501.277   66.982  486.454   79.738  536.812  123.458   32.903   2.7293   34.318   4.0515 -1.415241 4.885002 
1 1 1    6   29   15 o   61.902   2.7885  1746.80  153.042  1723.58  221.671  1767.95  211.553   61.460   4.0619   62.343   3.8216 -0.8827477 5.577063 
1 1 1    6   29   16 o   15.780   3.5776  111.140   57.073   87.129   77.035  140.357   84.975   14.316   4.9641   17.244   5.1532 -2.928031 7.155204 
1 1 1    6   29   17 o   34.419   4.1035  542.749  125.411   0.0000   0.0000  542.749  125.411  ?   ?    34.419   4.1035      ?      ? 
1 1 1    6   29   18 o   38.050   2.4421  657.210   77.497  655.172   94.618  661.363  135.080   38.115   2.7957   37.985   4.0049 0.1300430 4.884218 
1 1 1    6   29   19 o   77.833   2.8560  2812.28  184.957  2853.10  226.570  2730.73  320.228   79.207   3.2215   76.458   4.7168 2.748528 5.711949 
1 1 1    6   29   20 o   33.522   2.5718  530.675   71.259  558.728   87.749  476.347  122.113   35.093   2.8160   31.950   4.3044 3.143847 5.143671 
1 1 1    6   29   21 f   16.697   3.2726  135.505   48.681  138.949   59.782  128.726   83.869   16.990   4.0246   16.404   5.1617 0.5864506 6.545252 
1 1 1    6   29   22 o   43.521   2.4980  912.464   90.105  1011.76  113.321  741.774  148.581   47.218   2.7028   39.824   4.2017 7.393730 4.995969 
1 1 1    6   29   23 o   24.945   4.5390  301.374   96.833  301.374   96.833   0.0000   0.0000   24.945   4.5390  ?   ?       ?      ? 
1 1 1    6   29   24 o   42.255   4.0026  835.206  150.180  835.206  150.180   0.0000   0.0000   42.255   4.0026  ?   ?       ?      ? 
1 1 1    6   30    0 o   10.933   5.4807   79.623   65.197   0.0000   0.0000   79.623   65.197   10.933   5.4807   10.933   5.4807 -0.000000 0.000000 
1 1 1    6   30    1 o   18.251   3.4729  159.344   57.290  170.460   74.868  143.638   88.992   18.963   4.5118   17.539   5.2808 1.423542 6.945784 
1 1 1    6   30    2 o   44.454   4.0023  896.992  157.982   0.0000   0.0000  896.992  157.982  ?   ?    44.454   4.0023      ?      ? 
1 1 1    6   30    3 o   74.379   4.5079  2527.05  297.725   0.0000   0.0000  2527.05  297.725  ?   ?    74.379   4.5079      ?      ? 
1 1 1    6   30    4 o   74.550   3.2048  2545.57  211.120  2249.04  296.770  2849.40  300.400   70.029   4.7726   79.072   4.2785 -9.042686 6.409648 
1 1 1    6   30    5 o   15.050   3.4758   99.137   52.123   92.317   65.776  110.646   85.454   14.319   4.5784   15.782   5.2309 -1.463083 6.951604 
1 1 1    6   30    6 o   31.837   2.8675  455.496   80.473  388.623  107.817  539.606  120.916   29.212   4.1567   34.463   3.9513 -5.251657 5.735096 
1 1 1    6   30    7 o   25.392   3.1291  293.133   68.522  256.760   89.665  344.195  106.239   23.332   4.4910   27.452   4.3584 -4.120071 6.258146 
1 1 1    6   30    8 o   21.365   2.6534  204.829   50.339   0.0000   0.0000  204.829   50.339  ?   ?    21.365   2.6534      ?      ? 
1 1 1    6   30    9 o   55.983   2.4468  1399.31  112.738  1370.38  135.409  1464.66  203.528   55.235   2.7609   56.731   4.0404 -1.495388 4.893545 
1 1 1    6   30   10 o   15.201   3.5979  108.772   47.808  108.772   47.808   0.0000   0.0000   15.201   3.5979  ?   ?       ?      ? 
1 1 1    6   30   11 o   68.219   2.9482  2095.82  178.588  2095.82  178.588   0.0000   0.0000   68.219   2.9482  ?   ?       ?      ? 
1 1 1    6   30   12 o   72.062   2.6876  2341.42  160.472  2305.71  194.164  2418.38  285.044   71.504   3.0581   72.620   4.4205 -1.115387 5.375210 
1 1 1    6   30   13 o   64.910   2.6401  1942.21  138.869  1983.58  166.651  1848.19  251.199   66.384   2.8272   63.437   4.4596 2.946960 5.280227 
1 1 1    6   30   14 o   22.501   2.1814  226.771   43.584  226.771   43.584   0.0000   0.0000   22.501   2.1814  ?   ?       ?      ? 
1 1 1    6   30   15 o   40.697   2.4177  745.651   81.238  734.455   97.991  770.260  145.275   40.377   2.7332   41.016   3.9889 -0.6383286 4.835468 
1 1 1    6   30   16 o   26.857   2.9142  352.370   60.133  375.868   72.131  298.821  108.887   28.853   2.8154   24.862   5.1034 3.991461 5.828493 
1 1 1    6   30   17 o   44.782   2.6704  989.511   94.344  1100.62  114.592  755.734  166.215   49.373   2.6138   40.191   4.6576 9.182594 5.340884 
1 1 1    6   30   18 o   12.684   3.4276   54.328   54.340   32.200   74.720   79.170   79.169   11.551   4.6809   13.817   5.0083 -2.266707 6.855250 
1 1 1    6   30   19 o   11.961   3.3759   35.845   55.438   3.3729   80.139   65.646   76.771   10.822   4.6455   13.099   4.8995 -2.277061 6.751740 
1 1 1    6   30   20 o   13.823   2.4545   72.257   31.536  162.475   55.242   28.640   38.410   18.517   3.4877   9.1291   3.4547 9.388219 4.909081 
1 1 1    6   30   21 f   33.879   4.1841  537.367  125.870  537.367  125.870   0.0000   0.0000   33.879   4.1841  ?   ?       ?      ? 
1 1 1    6   30   22 o   33.038   4.1615  512.418  122.083  512.418  122.083   0.0000   0.0000   33.038   4.1615  ?   ?       ?      ? 
1 1 1    6   31    0 o   28.730   4.8857  402.405  113.814   0.0000   0.0000  402.405  113.814   28.730   4.8857   28.730   4.8857 -0.000000 0.000000 
1 1 1    6   31    1 o   17.228   3.5438  134.864   61.924  207.902   87.405   61.258   87.744   20.874   4.8140   13.583   5.2019 7.290687 7.087668 
1 1 1    6   31    2 o   54.130   4.1137  1335.10  197.721  1335.10  197.721   0.0000   0.0000   54.130   4.1137  ?   ?       ?      ? 
1 1 1    6   31    3 o   14.111   3.2849   87.977   50.808  124.244   64.410   28.239   82.665   16.212   4.3736   12.011   4.9024 4.200628 6.569792 
1 1 1    6   31    4 o   30.433   2.9019  420.982   78.049  409.846  104.826  434.836  116.916   30.015   3.9332   30.851   4.2679 -0.8357258 5.803899 
1 1 1    6   31    5 o   42.543   4.0710  825.242  153.787   0.0000   0.0000  825.242  153.787  ?   ?    42.543   4.0710      ?      ? 
1 1 1    6   31    6 o   9.7433   2.5192   37.404   18.795   40.862   19.359 -19.3686   78.441   9.3690   2.3353   10.118   4.4644 -0.7484732 5.038304 
1 1 1    6   31    7 o   31.994   2.7480  454.392   77.062  391.695   99.840  546.794  121.206   29.343   3.8319   34.646   3.9399 -5.302322 5.496041 
1 1 1    6   31    8 o   28.353   2.6555  361.168   66.856  361.168   66.856   0.0000   0.0000   28.353   2.6555  ?   ?       ?      ? 
1 1 1    6   31    9 o   55.526   2.5746  1384.52  126.938  1384.52  126.938   0.0000   0.0000   55.526   2.5746  ?   ?       ?      ? 
1 1 1    6   31   10 o   44.678   2.4381  938.869   83.052  974.612   96.636  837.857  162.453   46.622   2.3343   42.734   4.2813 3.888401 4.876284 
1 1 1    6   31   11 o   21.084   3.0625  223.144   49.362  239.624   57.359  176.095   96.917   23.059   2.8014   19.109   5.4468 3.950230 6.125008 
1 1 1    6   31   12 o   49.069   2.4256  1089.18   97.231  1081.69  116.511  1106.36  176.471   49.012   2.6772   49.127   4.0455 -0.1148453 4.851116 
1 1 1    6   31   13 o   13.491   2.5890  100.209   26.464  110.533   27.931   9.5972   82.748   15.711   2.0021   11.270   4.7752 4.441089 5.177951 
1 1 1    6   31   14 o   52.248   2.4582  1249.24  102.471  1251.76  121.090  1242.90  192.325   52.672   2.5891   51.824   4.1795 0.8481789 4.916406 
1 1 1    6   31   15 o   31.351   2.7038  445.093   75.268  445.093   75.268   0.0000   0.0000   31.351   2.7038  ?   ?       ?      ? 
1 1 1    6   31   16 o   86.086   3.0591  3452.87  217.790  3435.34  264.169  3490.09  384.819   86.539   3.4378   85.634   5.0609 0.9050140 6.118110 
1 1 1    6   31   17 f   15.219   3.3129  109.654   46.582  112.613   55.147  102.285   87.023   15.302   4.0102   15.136   5.2745 0.1658945 6.625888 
1 1 1    6   31   18 o   16.219   2.5687  147.360   47.767  244.145   57.623 -65.2550   85.406   23.170   2.8008   9.2680   4.3067 13.90226 5.137301 
1 1 1    6   31   19 o   63.611   4.4584  1908.21  251.824  1908.21  251.824   0.0000   0.0000   63.611   4.4584  ?   ?       ?      ? 
1 1 1    6   32    0 o   23.577   5.7402  291.939  104.121   0.0000   0.0000  291.939  104.121   23.577   5.7402   23.577   5.7402 -0.000000 0.000000 
1 1 1    6   32    1 o   12.051   3.3530   31.567   55.117 -12.9031   77.485   77.115   78.418   10.238   4.4797   13.863   4.9904 -3.625302 6.706098 
1 1 1    6   32    2 o   49.522   2.9011  1121.96  127.523  1154.85  180.204  1088.97  180.486   50.273   4.0369   48.772   4.1676 1.500488 5.802189 
1 1 1    6   32    3 o   46.150   3.5604  1057.51  124.892  519.102  175.085  1615.28  178.204   32.592   6.2776   59.707   3.3613 -27.11457 7.120874 
1 1 1    6   32    4 o   59.011   3.0136  1602.14  157.133  1421.80  221.786  1783.89  222.655   55.560   4.4956   62.462   4.0145 -6.902657 6.027141 
1 1 1    6   32    5 o   27.760   2.2169  282.917   43.506  247.178   47.516  468.221  108.197   23.480   2.2790   32.039   3.8032 -8.558962 4.433764 
1 1 1    6   32    6 o   72.850   4.1670  2435.38  269.549  2435.38  269.549   0.0000   0.0000   72.850   4.1670  ?   ?       ?      ? 
1 1 1    6   32    7 o   46.685   3.5815  992.116  148.464  992.116  148.464   0.0000   0.0000   46.685   3.5815  ?   ?       ?      ? 
1 1 1    6   32    8 o   54.117   2.6390  1317.99  124.439  1242.88  159.382  1435.28  199.159   52.285   3.4330   55.949   4.0089 -3.663174 5.277937 
1 1 1    6   32    9 o   30.963   2.7993  433.682   76.361  387.936  100.653  495.716  117.209   29.084   3.8976   32.843   4.0191 -3.759588 5.598625 
1 1 1    6   32   10 o   11.428   2.7036 -20.0437   35.043 -66.6904   39.634  147.021   75.007   5.4139   2.6281   17.443   4.7256 -12.02886 5.407214 
1 1 1    6   32   11 o   39.574   2.4712  748.520   71.980  776.626   82.534  659.219  147.118   41.554   2.2368   37.593   4.4073 3.960907 4.942419 
1 1 1    6   32   12 o   13.053   3.2718   60.749   44.012   42.109   51.907  108.426   83.016   10.755   4.0276   15.351   5.1572 -4.596137 6.543576 
1 1 1    6   32   13 o   16.652   3.3334  127.591   48.099  116.972   57.146  153.393   89.081   15.588   4.0808   17.716   5.2721 -2.128068 6.666896 
1 1 1    6   32   14 o   14.972   2.8947   61.217   29.123   43.378   30.957  198.574   85.900   9.8308   3.1407   20.113   4.8634 -10.28170 5.789344 
1 1 1    6   32   15 o   43.836   2.4314  868.539   94.638  868.539   94.638   0.0000   0.0000   43.836   2.4314  ?   ?       ?      ? 
1 1 1    6   32   16 o   57.124   2.8409  1502.70  143.171  1747.82  215.986  1310.57  191.217   61.260   3.9707   52.988   4.0641 8.272125 5.681796 
1 1 1    6   32   17 o   56.992   4.2765  1526.74  216.418  1526.74  216.418   0.0000   0.0000   56.992   4.2765  ?   ?       ?      ? 
1 1 1    6   32   18 o   37.359   4.1123  655.086  136.419  655.086  136.419   0.0000   0.0000   37.359   4.1123  ?   ?       ?      ? 
1 1 1    6   33    0 o   20.966   6.2415  247.143  101.137   0.0000   0.0000  247.143  101.137   20.966   6.2415   20.966   6.2415 -0.000000 0.000000 
1 1 1    6   33    1 o   55.541   2.9820  1425.87  147.035  1457.87  208.015  1393.92  207.862   56.189   4.1693   54.894   4.2645 1.295078 5.963953 
1 1 1    6   33    2 o   55.633   3.0006  1434.36  147.821  1549.62  208.833  1318.63  209.268   57.974   4.0568   53.293   4.4223 4.680771 6.001208 
1 1 1    6   33    3 o   44.803   4.1245  927.489  164.084  927.489  164.084   0.0000   0.0000   44.803   4.1245  ?   ?       ?      ? 
1 1 1    6   33    4 o   35.279   2.2825  559.657   71.501  559.657   71.501   0.0000   0.0000   35.279   2.2825  ?   ?       ?      ? 
1 1 1    6   33    5 o   45.144   4.1654  945.206  166.973   0.0000   0.0000  945.206  166.973  ?   ?    45.144   4.1654      ?      ? 
1 1 1    6   33    6 o   45.606   2.2489  838.237   85.109  650.771  100.810  1303.40  158.798   37.830   3.0012   53.382   3.3502 -15.55233 4.497833 
1 1 1    6   33    7 o   18.802   2.8936  142.934   34.391  133.609   36.841  206.125   95.908   17.209   2.4110   20.396   5.2611 -3.187462 5.787271 
1 1 1    6   33    8 o   32.319   2.9283  484.527   83.683  468.466  112.601  504.342  125.071   31.776   3.9908   32.862   4.2863 -1.085726 5.856526 
1 1 1    6   33    9 o   26.385   2.7595  341.191   46.558  349.540   51.474  303.638  109.167   27.892   2.0784   24.879   5.1127 3.013157 5.518991 
1 1 1    6   33   10 o   18.703   3.5491  174.122   60.200  190.502   78.985  151.418   92.990   19.774   4.5872   17.631   5.4169 2.143501 7.098237 
1 1 1    6   33   11 o   18.731   3.6110  171.326   61.138  157.771   80.246  190.082   94.391   17.916   4.9021   19.547   5.3035 -1.630516 7.221996 
1 1 1    6   33   12 o   41.498   4.2020  806.536  154.834   0.0000   0.0000  806.536  154.834  ?   ?    41.498   4.2020      ?      ? 
1 1 1    6   33   13 o   42.408   2.9665  842.124  111.671  814.611  157.124  870.206  158.743   41.682   4.2453   43.134   4.1446 -1.452614 5.933033 
1 1 1    6   33   14 o   46.957   2.9677  1035.73  123.513  1096.55  173.852  973.752  175.506   48.443   4.0417   45.472   4.3467 2.970192 5.935443 
1 1 1    6   33   15 o   17.573   5.2013  153.210   86.881  153.210   86.881   0.0000   0.0000   17.573   5.2013  ?   ?       ?      ? 
1 1 1    6   34    1 o   24.875   5.0448  303.016  107.618  303.016  107.618   0.0000   0.0000   24.875   5.0448  ?   ?       ?      ? 
1 1 1    6   34    2 o   49.370   4.2031  1135.97  184.255  1135.97  184.255   0.0000   0.0000   49.370   4.2031  ?   ?       ?      ? 
1 1 1    6   34    3 o   40.106   2.4941  733.835   80.600  726.152   95.600  752.718  149.882   40.033   2.6894   40.180   4.2011 -0.1469154 4.988164 
1 1 1    6   34    4 o   52.050   2.7431  1267.59  122.848  1311.77  157.452  1198.85  196.399   53.514   3.3136   50.585   4.3725 2.928596 5.486207 
1 1 1    6   34    5 o   50.407   2.3427  1086.67   98.202  957.305  117.023  1394.63  180.559   45.875   2.8728   54.938   3.7014 -9.062809 4.685426 
1 1 1    6   34    6 o   25.948   3.5257  330.874   78.160  344.276  108.167  316.231  113.065   26.618   4.7508   25.277   5.2107 1.340988 7.051307 
1 1 1    6   34    7 o   41.094   2.5569  786.831   83.976  796.280   99.682  763.732  155.856   41.885   2.6803   40.303   4.3551 1.581448 5.113802 
1 1 1    6   34    8 o   9.5159   2.6608   28.679   20.452   30.458   21.143   2.7865   80.662   8.2364   2.5916   10.796   4.6478 -2.559169 5.321554 
1 1 1    6   34    9 o   12.880   3.5081   57.845   56.753   45.564   78.300   71.437   82.377   12.238   4.8481   13.522   5.0718 -1.283622 7.016197 
1 1 1    6   34   10 o   27.812   3.3585  372.943   81.097  354.921  115.068  390.729  114.313   26.869   5.0072   28.754   4.4773 -1.884310 6.716997 
1 1 1    6   34   11 o   13.354   3.4289   59.915   58.113  127.966   81.203 -11.5287   83.202   16.226   5.0747   10.481   4.6126 5.745157 6.857705 
1 1 1    6   34   12 o   30.540   3.1598  442.230   85.658  449.720  120.422  434.559  121.869   30.832   4.3987   30.248   4.5375 0.5837936 6.319574 
1 1 1    6   35    0 o   85.188   5.0181  3383.52  376.568   0.0000   0.0000  3383.52  376.568   85.188   5.0181   85.188   5.0181 -0.000000 0.000000 
1 1 1    6   35    1 f   60.795   4.4113  1743.70  238.135   0.0000   0.0000  1743.70  238.135  ?   ?    60.795   4.4113      ?      ? 
1 1 1    6   35    2 o   22.476   3.3534  252.792   63.895  276.740   80.873  213.016  104.229   24.422   3.7293   20.529   5.5742 3.893330 6.706730 
1 1 1    6   35    3 o   5.1686   2.0244 -27.1320   8.3675 -26.5286   8.4199 -75.1810   75.139   2.0278   1.0212   8.3093   3.9179 -6.281429 4.048783 
1 1 1    6   35    4 o   29.166   2.7133  395.669   62.688  395.307   73.782  396.608  118.871   29.454   2.8211   28.879   4.6356 0.5750637 5.426609 
1 1 1    6   35    5 o   16.935   3.8383  138.504   65.751  114.383   90.753  165.154   95.392   15.680   5.3907   18.189   5.4654 -2.509254 7.676599 
1 1 1    6   35    6 o   13.236   3.6054   63.794   59.794   66.464   81.821   60.734   87.597   13.240   5.0346   13.231   5.1621 0.9672165E-02 7.210727 
1 1 1    7    0    1 o  316.361   8.5051 46000.18  2211.60 48089.93  2708.61 41820.34  3830.71  328.111   9.3139  304.611   14.234 -0.000000 0.000000 
1 1 1    7    0    2 o   11.979   2.0480   74.326   18.860   60.974   26.296   88.468   27.063   10.496   3.2263   13.462   2.5235 -0.000000 0.000000 
1 1 1    7    0    3 o  271.861   8.1547 33157.07  1960.07 33909.02  2772.44 32405.63  2771.49  274.992   11.399  268.730   11.665 -0.000000 0.000000 
1 1 1    7    0    4 o  230.477   6.9471 23791.65  1415.49 24399.77  2002.42 23184.29  2001.19  233.462   9.6975  227.491   9.9502 -0.000000 0.000000 
1 1 1    7    0    7 o  163.649   7.1237 11970.98  1030.69 11970.98  1030.69   0.0000   0.0000  163.649   7.1237  163.649   7.1237 -0.000000 0.000000 
1 1 1    7    0    8 o  142.816   4.4662  9122.67  563.266  8666.37  797.019  9577.96  796.139  139.200   6.4803  146.433   6.1477 -0.000000 0.000000 
1 1 1    7    0    9 o  270.679   8.1058 32795.18  1940.01 33389.14  2744.28 32201.82  2742.90  273.162   11.359  268.196   11.567 -0.000000 0.000000 
1 1 1    7    0   11 o   76.221   2.7161  2600.26  182.723  2560.92  259.499  2638.94  257.333   75.637   3.8872   76.804   3.7945 -0.000000 0.000000 
1 1 1    7    0   13 o   8.7888   3.8346   49.143   31.094   49.143   31.094   0.0000   0.0000   8.7888   3.8346   8.7888   3.8346 -0.000000 0.000000 
1 1 1    7    0   14 o  268.265   11.403 32240.53  2705.08 32240.53  2705.08   0.0000   0.0000  268.265   11.403  268.265   11.403 -0.000000 0.000000 
1 1 1    7    0   15 o  219.625   9.3980 21608.70  1825.12   0.0000   0.0000 21608.70  1825.12  219.625   9.3980  219.625   9.3980 -0.000000 0.000000 
1 1 1    7    0   16 f  177.947   5.4900 14180.43  863.306 13756.55  1224.26 14599.68  1217.56  175.259   7.9036  180.634   7.6220 -0.000000 0.000000 
1 1 1    7    0   17 o  100.806   2.9647  4593.65  250.673  4719.18  311.446  4362.77  422.397  102.898   3.4173   98.714   4.8456 -0.000000 0.000000 
1 1 1    7    0   18 o  133.121   6.2242  7936.68  732.064  7936.68  732.064   0.0000   0.0000  133.121   6.2242  133.121   6.2242 -0.000000 0.000000 
1 1 1    7    0   19 o  156.838   7.1414 11029.83  989.835 11029.83  989.835   0.0000   0.0000  156.838   7.1414  156.838   7.1414 -0.000000 0.000000 
1 1 1    7    0   20 f   96.682   2.8737  4247.34  232.684  4409.31  289.584  3952.24  390.879   99.451   3.2874   93.914   4.7145 -0.000000 0.000000 
1 1 1    7    0   21 o   44.744   2.1645  901.716   84.912  906.264  123.994  897.701  116.522   44.832   3.1505   44.656   2.9688 -0.000000 0.000000 
1 1 1    7    0   22 o  136.137   3.8785  8605.39  433.919  9248.54  536.402  7387.64  738.102  144.027   4.2024  128.247   6.5201 -0.000000 0.000000 
1 1 1    7    0   23 o   78.874   2.9607  2776.28  206.693  2776.28  206.693   0.0000   0.0000   78.874   2.9607   78.874   2.9607 -0.000000 0.000000 
1 1 1    7    0   24 f   76.145   2.3950  2537.98  156.043  2387.74  194.912  2806.16  260.411   73.112   3.0140   79.178   3.7228 -0.000000 0.000000 
1 1 1    7    0   25 o  110.534   3.2079  5524.37  296.644  5658.38  367.211  5272.64  503.288  112.631   3.6806  108.437   5.2552 -0.000000 0.000000 
1 1 1    7    0   26 o  321.183   9.7011 46494.67  2760.97 46494.67  2760.97   0.0000   0.0000  321.183   9.7011  321.183   9.7011 -0.000000 0.000000 
1 1 1    7    0   27 o   8.0169   3.5257   41.052   26.278   41.052   26.278   0.0000   0.0000   8.0169   3.5257   8.0169   3.5257 -0.000000 0.000000 
1 1 1    7    0   28 o   26.518   1.7872  315.118   40.330  294.297   51.302  348.802   65.253   25.422   2.3170   27.615   2.7218 -0.000000 0.000000 
1 1 1    7    0   29 o   19.932   2.7768  207.072   40.720  153.427   62.707  246.186   53.546   16.802   4.8456   23.062   2.7133 -0.000000 0.000000 
1 1 1    7    0   30 o   54.591   2.4068  1342.38  115.450  1351.56  168.196  1334.20  158.754   54.748   3.4925   54.434   3.3126 -0.000000 0.000000 
1 1 1    7    0   31 o   35.816   2.2608  598.396   68.293  468.497   99.124  715.767   94.223   31.804   3.6325   39.828   2.6926 -0.000000 0.000000 
1 1 1    7    0   32 o   49.463   1.9760  1088.72   83.210  1056.83  104.255  1144.68  138.113   48.544   2.4326   50.382   3.1145 -0.000000 0.000000 
1 1 1    7    0   33 o   72.107   2.3893  2330.79  145.575  2316.93  181.048  2356.16  244.854   71.929   2.8448   72.285   3.8396 -0.000000 0.000000 
1 1 1    7    0   34 o  117.864   3.9750  6313.65  413.679  6388.48  594.975  6243.63  575.570  118.513   5.6837  117.214   5.5586 -0.000000 0.000000 
1 1 1    7    0   35 o  111.217   3.7667  5611.78  369.398  6078.14  532.976  5180.65  512.443  115.742   5.2100  106.693   5.4414 -0.000000 0.000000 
1 1 1    7    0   36 o   70.998   2.8238  2275.21  176.333  2461.17  259.565  2115.84  240.294   73.705   3.9929   68.291   3.9940 -0.000000 0.000000 
1 1 1    7    0   37 o   60.504   2.6651  1643.82  142.548  1643.82  142.548   0.0000   0.0000   60.504   2.6651   60.504   2.6651 -0.000000 0.000000 
1 1 1    7    0   38 o  107.407   3.4246  5485.71  299.964  5949.96  370.674  4604.83  510.597  114.923   3.6407   99.890   5.8015 -0.000000 0.000000 
1 1 1    7    0   39 o   29.222   1.8977  381.635   47.209  348.318   59.748  437.005   77.024   27.592   2.4850   30.851   2.8687 -0.000000 0.000000 
1 1 1    7    0   40 o   35.546   2.2805  582.336   70.412  531.270   98.162  636.459  101.056   33.856   3.3399   37.236   3.1062 -0.000000 0.000000 
1 1 1    7    0   41 o   35.622   2.2876  586.679   70.627  523.584   99.008  652.048  100.777   33.550   3.4038   37.693   3.0573 -0.000000 0.000000 
1 1 1    7    0   42 o   4.6422   2.1246 -11.8628   21.153 -33.1392   27.667   18.069   32.816   3.3096   2.3369   5.9748   3.5488 -0.000000 0.000000 
1 1 1    7    1    0 o   72.028   2.2807  2356.23  135.578  2429.89  166.122  2209.28  234.623   73.839   2.5405   70.216   3.7883 -0.000000 0.000000 
1 1 1    7    1    1 o  226.013   5.4767 22656.11  954.211 22518.36  1101.89 23069.18  1908.12  224.925   5.5171  227.100   9.4624 -2.174774 10.95338 
1 1 1    7    1    2 o  111.786   2.2909  5533.84  223.182  5456.84  288.181  5649.24  352.782  110.827   2.9284  112.746   3.5239 -1.919434 4.581861 
1 1 1    7    1    3 o   94.157   3.1035  3938.83  259.467   0.0000   0.0000  3938.83  259.467  ?   ?    94.157   3.1035      ?      ? 
1 1 1    7    1    4 o  257.246   6.4039 28805.17  1394.15 31934.26  2414.91 27240.96  1707.42  267.282   10.175  247.211   7.7783 20.07162 12.80776 
1 1 1    7    1    5 o  324.049   8.3893 49062.40  2039.44 43096.17  4078.77 51051.28  2354.96  309.599   14.837  338.499   7.8350 -28.89999 16.77861 
1 1 1    7    1    6 o  329.322   6.8921 48378.86  2015.39 48288.52  2850.60 48469.15  2849.78  329.013   9.7575  329.631   9.7364 -0.6181641 13.78430 
1 1 1    7    1    7 f  278.659   8.2890 34688.51  2050.98 34645.89  2901.80 34731.05  2899.24  278.486   11.735  278.832   11.710 -0.3457336 16.57804 
1 1 1    7    1    8 o  413.525   10.834 77797.02  3719.73 79938.41  4556.15 73516.66  6441.55  422.966   12.131  404.085   17.953 18.88138 21.66732 
1 1 1    7    1    9 o  321.477   8.2370 46093.67  2216.72 46302.98  3841.70 45989.20  2714.12  321.719   13.448  321.235   9.5153 0.4842834 16.47397 
1 1 1    7    1   10 o  339.962   7.1128 51577.41  2144.05 54764.01  3032.94 48394.12  3031.36  350.513   9.7448  329.412   10.364 21.10086 14.22559 
1 1 1    7    1   11 o   99.734   4.6657  4420.63  413.184  4420.63  413.184   0.0000   0.0000   99.734   4.6657  ?   ?       ?      ? 
1 1 1    7    1   12 o  246.647   6.5302 27524.02  1338.06 28281.72  1639.16 26010.71  2316.54  252.021   7.3249  241.273   10.813 10.74808 13.06043 
1 1 1    7    1   13 o  268.814   11.343 32312.81  2707.51   0.0000   0.0000 32312.81  2707.51  ?   ?   268.814   11.343      ?      ? 
1 1 1    7    1   14 o  281.574   8.3862 35485.27  2096.44 36219.46  2968.18 34754.41  2961.46  284.502   11.750  278.647   11.969 5.854553 16.77240 
1 1 1    7    1   15 o   89.501   2.9883  3557.44  233.889  2776.71  320.761  4443.81  341.775   79.016   4.5717   99.985   3.8496 -20.96926 5.976647 
1 1 1    7    1   16 o  341.669   7.1631 52297.94  2172.79 51194.12  3072.80 53401.76  3072.80  338.031   10.237  345.308   10.022 -7.276764 14.32622 
1 1 1    7    1   17 o  209.229   5.4225 19597.13  951.302 19680.59  1168.65 19433.22  1637.81  210.106   6.2641  208.351   8.8529 1.755188 10.84491 
1 1 1    7    1   18 o  324.954   9.8174 47933.64  2832.63 48066.69  4023.03 47802.83  3989.07  325.380   13.924  324.527   13.843 0.8525696 19.63474 
1 1 1    7    1   19 o  202.141   5.3788 18457.85  908.620 18782.08  1116.55 17822.17  1563.40  205.099   6.1310  199.183   8.8396 5.915985 10.75768 
1 1 1    7    1   20 o   73.170   2.3879  2404.60  146.767  2455.27  181.386  2308.52  249.765   74.320   2.7486   72.020   3.9057 2.300278 4.775884 
1 1 1    7    1   21 o   17.200   1.0889  133.241   15.752  137.418   19.547  125.505   26.601   17.591   1.2515   16.808   1.7823 0.7822304 2.177786 
1 1 1    7    1   22 f  198.438   4.2683 17600.87  751.957 18069.28  1069.84 17143.51  1057.13  201.056   5.9926  195.819   6.0798 5.237625 8.536695 
1 1 1    7    1   23 o  236.357   4.6287 25046.06  950.240 24977.86  1507.85 25091.00  1223.85  235.861   7.1998  236.854   5.8192 -0.9937134 9.257388 
1 1 1    7    1   24 o  145.102   2.9154  9351.54  368.894  9557.20  582.043  9213.47  476.914  146.379   4.4781  143.824   3.7344 2.554901 5.830863 
1 1 1    7    1   25 o  180.768   3.6022 14625.53  565.657 14767.33  730.083 14412.57  894.709  181.975   4.5183  179.561   5.6116 2.414093 7.204494 
1 1 1    7    1   26 o   77.569   2.0605  2676.69  141.893  2748.94  202.401  2606.85  198.977   78.599   2.9001   76.539   2.9278 2.059944 4.120945 
1 1 1    7    1   27 o  160.680   3.2377 11502.35  452.377 11716.86  719.279 11361.97  581.866  161.812   5.0061  159.548   4.1072 2.263962 6.475348 
1 1 1    7    1   28 o  104.917   2.0469  4902.96  190.686  4917.65  270.555  4888.47  268.795  105.073   2.8999  104.762   2.8896 0.3109665 4.093762 
1 1 1    7    1   29 o  115.524   2.4367  5944.12  245.592  5867.63  317.991  6057.19  386.621  114.670   3.1231  116.379   3.7413 -1.709137 4.873499 
1 1 1    7    1   30 f   94.782   2.5761  3934.26  191.243  4202.15  377.373  3841.69  221.839   96.740   4.3932   92.824   2.6915 3.915977 5.152121 
1 1 1    7    1   31 o   86.091   2.1660  3314.08  165.575  3345.65  235.327  3283.13  233.006   86.497   3.0640   85.685   3.0625 0.8117599 4.332061 
1 1 1    7    1   32 o   37.447   1.5070  623.547   50.044  661.482   72.927  589.784   68.800   38.521   2.1321   36.373   2.1302 2.147354 3.013928 
1 1 1    7    1   33 o   67.996   1.7274  2052.53  102.220  2126.33  162.754  2004.45  131.361   68.962   2.6579   67.029   2.2071 1.932686 3.454777 
1 1 1    7    1   34 o   50.849   1.3499  1152.57   60.947  1148.64   86.059  1156.53   86.327   50.762   1.9093   50.937   1.9087 -0.1742516 2.699701 
1 1 1    7    1   35 o   66.849   1.5587  1995.12   92.514  2027.73  131.714  1963.38  129.973   67.388   2.2012   66.309   2.2075 1.078987 3.117404 
1 1 1    7    1   36 o   33.219   1.4165  481.076   41.190  425.631   53.074  565.050   65.316   30.877   1.9358   35.562   2.0684 -4.685390 2.832985 
1 1 1    7    1   37 o   30.894   1.9943  415.807   51.783  389.998   62.864  470.282   91.331   29.503   2.3997   32.285   3.1859 -2.782385 3.988524 
1 1 1    7    1   38 o   68.074   2.4424  2147.60  139.781  2261.48  174.758  1945.34  232.892   70.886   2.7765   65.262   4.0189 5.623352 4.884701 
1 1 1    7    1   39 o   27.280   2.0630  336.239   44.320  335.998   51.887  336.889   85.226   27.376   2.1346   27.184   3.5308 0.1922398 4.125906 
1 1 1    7    1   40 o   11.990   2.2345   66.428   23.771   59.263   30.625   77.287   37.703   11.218   3.0114   12.762   3.3020 -1.544250 4.468957 
1 1 1    7    1   41 o   49.731   1.5656  1112.21   68.288  1098.52   89.591  1131.21  105.493   49.423   2.0415   50.040   2.3742 -0.6171532 3.131248 
1 1 1    7    1   42 o   25.727   1.4186  297.989   32.379  312.348   45.845  283.697   45.737   26.354   1.9591   25.101   2.0521 1.253351 2.837113 
1 1 1    7    2    0 o  155.340   4.8058 10795.93  659.833 10539.72  933.518 11051.73  932.772  153.473   6.8818  157.207   6.7100 -0.000000 0.000000 
1 1 1    7    2    1 o  106.775   2.4293  5070.67  230.015  5376.59  325.434  4765.29  325.145  109.999   3.3319  103.551   3.5362 6.447525 4.858623 
1 1 1    7    2    2 o  200.354   5.2380 17919.55  877.389 17819.69  1520.88 17969.36  1074.15  199.796   8.5728  200.911   6.0211 -1.114426 10.47602 
1 1 1    7    2    3 o  165.033   5.0214 12113.08  735.843   0.0000   0.0000 12113.08  735.843  ?   ?   165.033   5.0214      ?      ? 
1 1 1    7    2    4 o  104.414   2.7505  4842.57  255.005   0.0000   0.0000  4842.57  255.005  ?   ?   104.414   2.7505      ?      ? 
1 1 1    7    2    5 o  351.598   10.390 55209.05  3243.79 55209.05  3243.79   0.0000   0.0000  351.598   10.390  ?   ?       ?      ? 
1 1 1    7    2    6 o  266.353   6.7916 31491.71  1517.83 31199.13  1859.42 32076.00  2627.66  264.695   7.9113  268.011   11.042 -3.315735 13.58328 
1 1 1    7    2    7 o   62.384   1.9245  1716.60   91.545  1751.45  186.321  1705.50  105.107   62.793   3.3417   61.975   1.9100 0.8187523 3.849008 
1 1 1    7    2    8 o  365.670   8.5445 58535.56  2423.22 62235.68  4850.82 57305.15  2797.25  372.671   14.659  358.668   8.7832 14.00253 17.08892 
1 1 1    7    2    9 o  429.723   10.875 82125.97  3926.24 80749.71  4809.09 84876.96  6799.18  425.029   12.743  434.416   17.626 -9.386597 21.75012 
1 1 1    7    2   10 o  199.408   6.0404 17717.04  1068.88 17051.87  1514.28 18377.60  1509.00  195.663   8.7159  203.152   8.3653 -7.489517 12.08077 
1 1 1    7    2   11 o  145.703   3.9151  9476.83  477.272  9552.68  585.440  9326.53  824.122  146.612   4.4970  144.793   6.4100 1.819534 7.830174 
1 1 1    7    2   12 o  403.853   17.012 73575.27  6100.49   0.0000   0.0000 73575.27  6100.49  ?   ?   403.853   17.012      ?      ? 
1 1 1    7    2   13 o  249.287   7.4234 27804.71  1638.55 30267.30  2321.15 25358.56  2313.39  260.372   10.040  238.202   10.938 22.17097 14.84676 
1 1 1    7    2   14 o  290.174   7.4691 37574.66  1813.64 37801.52  3146.39 37461.77  2219.47  290.509   12.197  289.839   8.6240 0.6708069 14.93819 
1 1 1    7    2   15 o  174.280   4.1096 12685.25  608.016 10879.42  739.437 16455.09  1068.38  156.355   5.3260  192.205   6.2600 -35.84979 8.219141 
1 1 1    7    2   16 o  196.827   3.8464 17271.56  658.131 17116.47  1040.53 17374.97  849.679  196.036   5.9777  197.619   4.8422 -1.583298 7.692842 
1 1 1    7    2   17 o  156.275   3.2432 10894.13  440.238 10736.46  696.675 10998.95  568.020  155.293   5.0523  157.257   4.0679 -1.963211 6.486440 
1 1 1    7    2   18 o   39.708   2.4663  713.708   83.807  950.747  120.166  489.220  116.941   46.253   2.9259   33.164   3.9711 13.08821 4.932608 
1 1 1    7    2   19 o  182.488   3.6242 14782.21  576.469 14523.70  744.092 15170.31  911.708  180.567   4.6409  184.408   5.5679 -3.841187 7.248414 
1 1 1    7    2   20 o   95.701   2.8090  4126.86  203.379  4173.85  233.745  3980.44  412.622   96.901   2.7166   94.500   4.9174 2.401276 5.617909 
1 1 1    7    2   21 o   78.441   1.9844  2736.95  138.082  2703.09  198.972  2768.40  191.781   77.970   2.8740   78.912   2.7370 -0.9419098 3.968753 
1 1 1    7    2   22 o  262.612   6.5245 31107.97  1317.47 31099.61  1522.66 31132.86  2627.79  263.601   6.5054  261.622   11.312 1.978607 13.04897 
1 1 1    7    2   23 o  172.441   3.4226 13358.00  512.535 13718.21  664.312 12828.24  805.626  175.431   4.2646  169.451   5.3543 5.979843 6.845111 
1 1 1    7    2   24 f   24.782   1.1366  269.635   24.712  292.762   38.615  253.594   32.160   25.671   1.6941   23.893   1.5158 1.777243 2.273248 
1 1 1    7    2   25 o   32.279   1.3567  466.205   38.250  482.434   50.275  443.902   58.938   32.953   1.7182   31.605   2.1002 1.348425 2.713469 
1 1 1    7    2   26 o  110.766   2.3972  5496.86  230.649  5629.79  298.811  5300.89  362.795  112.471   2.9921  109.062   3.7463 3.409798 4.794501 
1 1 1    7    2   27 o   36.169   1.3673  571.299   41.489  612.339   72.718  551.492   50.518   37.109   2.2069   35.230   1.6149 1.879105 2.734650 
1 1 1    7    2   28 o  143.016   3.2384  9160.58  411.054  8962.94  585.940  9352.11  576.804  141.474   4.6643  144.557   4.4937 -3.083313 6.476827 
1 1 1    7    2   29 o   36.499   1.6394  585.473   47.110  609.649   91.730  576.812   54.904   36.981   2.7935   36.017   1.7168 0.9640617 3.278866 
1 1 1    7    2   30 o   12.380   1.9834   73.704   20.706   56.171   36.233   82.206   25.232   11.171   3.3709   13.590   2.0910 -2.418338 3.966815 
1 1 1    7    2   31 o   84.980   2.1453  3227.69  161.841  3303.58  231.712  3155.40  226.144   85.954   3.0360   84.005   3.0318 1.949097 4.290535 
1 1 1    7    2   32 f   45.391   1.4331  916.075   57.249  902.927   75.819  933.514   87.316   45.024   1.8965   45.759   2.1490 -0.7350731 2.866176 
1 1 1    7    2   33 o   64.080   1.5090  1833.87   85.748  1763.27  122.827  1900.98  119.762   62.866   2.2003   65.294   2.0657 -2.427654 3.018022 
1 1 1    7    2   34 o   19.923   1.0861  178.288   19.032  154.843   27.464  199.951   26.399   18.647   1.6588   21.199   1.4025 -2.551893 2.172190 
1 1 1    7    2   35 o  112.447   2.1989  5682.64  219.383  5486.69  312.294  5873.56  308.254  110.502   3.1828  114.393   3.0348 -3.891518 4.397727 
1 1 1    7    2   36 o   48.138   1.5275  1025.69   64.479  974.640   83.928  1099.22  100.727   46.711   2.0235   49.565   2.2887 -2.853512 3.054940 
1 1 1    7    2   37 o   42.045   1.3306  790.097   49.597  773.477   71.718  805.332   68.663   41.613   1.9410   42.476   1.8205 -0.8637199 2.661130 
1 1 1    7    2   38 o   49.652   1.7586  1117.83   76.692  1003.38  113.196  1214.95  104.270   47.230   2.6992   52.073   2.2551 -4.843540 3.517209 
1 1 1    7    2   39 o   36.682   1.5692  603.728   51.095  599.142   71.249  608.584   73.314   36.543   2.1958   36.821   2.2423 -0.2785606 3.138429 
1 1 1    7    2   40 o   11.042   1.9079   59.384   18.960   38.950   28.763   75.086   25.214   9.3661   3.0311   12.719   2.3180 -3.352757 3.815790 
1 1 1    7    2   41 o   38.844   1.5271  667.091   51.781  615.745   66.394  746.813   82.731   37.006   2.0206   40.682   2.2902 -3.675987 3.054138 
1 1 1    7    2   42 o   29.860   1.8747  393.554   44.671  379.131   52.289  432.517   85.945   29.021   2.0292   30.700   3.1528 -1.678972 3.749351 
1 1 1    7    3    0 o  200.028   6.0690 17908.41  1073.32 18214.24  1519.67 17603.99  1516.15  201.754   8.5174  198.303   8.6479 -0.000000 0.000000 
1 1 1    7    3    1 o  145.210   3.8597  9336.29  470.082  9245.99  575.515  9517.32  814.818  144.209   4.4945  146.212   6.2761 -2.002747 7.719476 
1 1 1    7    3    2 o  219.781   6.5790 21507.20  1283.91   0.0000   0.0000 21507.20  1283.91  ?   ?   219.781   6.5790      ?      ? 
1 1 1    7    3    3 o  381.194   11.249 65023.81  3807.54   0.0000   0.0000 65023.81  3807.54  ?   ?   381.194   11.249      ?      ? 
1 1 1    7    3    4 o  134.677   4.1862  8060.65  500.607   0.0000   0.0000  8060.65  500.607  ?   ?   134.677   4.1862      ?      ? 
1 1 1    7    3    5 o  434.855   12.908 85368.95  4981.67 88342.45  7048.75 82401.53  7041.56  442.544   17.938  427.165   18.565 15.37857 25.81499 
1 1 1    7    3    6 o  208.889   5.0915 19395.28  944.377   0.0000   0.0000 19395.28  944.377  ?   ?   208.889   5.0915      ?      ? 
1 1 1    7    3    7 o  137.909   3.5861  8557.19  376.103  8252.04  757.511  8657.02  433.280  136.216   6.2629  139.601   3.4954 -3.385391 7.172281 
1 1 1    7    3    8 o  225.357   4.3745 22653.13  855.927 22250.28  1355.04 22920.58  1104.08  223.645   6.8235  227.069   5.4759 -3.423843 8.749040 
1 1 1    7    3    9 o  268.753   5.1086 32035.84  1195.87 32654.41  1892.59 31624.73  1542.91  270.852   7.8694  266.655   6.5163 4.196167 10.21714 
1 1 1    7    3   10 o  497.328   12.431 113349.70  4697.30 107218.00  9401.07 115389.90  5422.73  486.441   21.765  508.215   12.017 -21.77377 24.86206 
1 1 1    7    3   11 o  103.478   2.3897  4756.40  219.463  4964.17  312.274  4553.63  308.495  105.711   3.3268  101.244   3.4316 4.467285 4.779480 
1 1 1    7    3   12 o  121.966   3.4685  6730.49  348.876  6291.53  610.863  6942.97  425.009  118.930   5.7845  125.002   3.8291 -6.071564 6.937045 
1 1 1    7    3   13 o  282.558   7.3657 35882.03  1734.07 34994.32  3010.18 36322.94  2121.44  279.630   12.123  285.485   8.3688 -5.854889 14.73133 
1 1 1    7    3   14 o  152.948   3.8912 10578.63  452.942 10072.01  908.077 10746.42  522.592  150.390   6.8002  155.507   3.7847 -5.117004 7.782424 
1 1 1    7    3   15 o  131.507   2.9403  7689.94  342.879  7171.97  481.167  8224.33  488.729  127.002   4.2668  136.012   4.0468 -9.009216 5.880608 
1 1 1    7    3   16 o   32.639   1.3005  485.675   36.235  422.411   57.769  526.708   46.525   30.839   2.1097   34.440   1.5214 -3.600832 2.601017 
1 1 1    7    3   17 o  100.047   3.0097  4495.52  246.273  4342.25  441.611  4564.70  296.691   98.757   5.0360  101.337   3.2973 -2.579483 6.019420 
1 1 1    7    3   18 o  120.237   3.3588  6479.94  339.168  6574.12  418.380  6299.40  579.277  121.575   3.8756  118.899   5.4868 2.676102 6.717572 
1 1 1    7    3   19 o   17.253   1.3392  140.756   18.900  159.342   23.616  107.641   31.522   18.942   1.4041   15.564   2.2809 3.377347 2.678393 
1 1 1    7    3   20 o  121.306   2.5075  6541.64  265.314  6519.89  344.094  6573.53  416.654  121.080   3.2005  121.531   3.8610 -0.4502563 5.015054 
1 1 1    7    3   21 o  160.359   3.5205 11468.91  501.141 11833.89  711.562 11109.71  705.912  162.899   4.9194  157.819   5.0374 5.080093 7.040998 
1 1 1    7    3   22 o   82.218   1.7040  3004.46  124.340  3007.55  178.613  3001.55  173.199   82.257   2.4454   82.178   2.3736 0.7928467E-01 3.407935 
1 1 1    7    3   23 o  114.163   2.1558  5798.35  218.491  5793.13  312.136  5803.38  305.944  114.111   3.0806  114.216   3.0167 -0.1057510 4.311649 
1 1 1    7    3   24 o  130.263   2.6886  7545.88  305.742  7489.90  396.909  7627.56  479.466  129.708   3.4462  130.817   4.1277 -1.108994 5.377184 
1 1 1    7    3   25 o  102.338   2.7884  4619.03  222.443  4568.71  258.052  4764.56  438.841  101.349   2.8675  103.328   4.7830 -1.979370 5.576744 
1 1 1    7    3   26 o  206.415   4.0815 19204.12  731.537 19659.51  947.230 18531.10  1151.54  209.677   5.0877  203.154   6.3836 6.523041 8.163038 
1 1 1    7    3   27 o   22.311   2.0191  224.466   35.363  215.421   67.771  227.850   41.454   21.983   3.4719   22.638   2.0622 -0.6547718 4.038198 
1 1 1    7    3   28 o   98.156   4.7877  4318.17  417.276   0.0000   0.0000  4318.17  417.276  ?   ?    98.156   4.7877      ?      ? 
1 1 1    7    3   29 o   51.279   1.5104  1174.23   66.678  1153.68  108.013  1186.88   84.755   50.899   2.3899   51.658   1.8478 -0.7583694 3.020898 
1 1 1    7    3   30 o  101.166   1.9844  4564.44  178.218  4699.19  254.802  4435.38  249.363  102.629   2.7961   99.703   2.8167 2.926041 3.968853 
1 1 1    7    3   31 o   66.408   1.5240  1964.66   89.807  1977.80  129.499  1952.48  124.652   66.618   2.1892   66.198   2.1207 0.4200592 3.047948 
1 1 1    7    3   32 o  123.550   2.6279  6939.35  281.732  7266.25  366.985  6470.19  439.644  127.316   3.2462  119.783   4.1335 7.533028 5.255854 
1 1 1    7    3   33 o   61.851   1.4803  1706.72   81.225  1692.60  117.157  1719.79  112.712   61.598   2.1420   62.104   2.0439 -0.5059433 2.960696 
1 1 1    7    3   34 f   14.906   1.3921  100.483   18.151   83.470   26.276  116.012   25.104   13.675   2.1639   16.137   1.7520 -2.461595 2.784201 
1 1 1    7    3   35 o   43.813   1.8619  817.845   63.429  776.647   72.864  946.740  128.882   41.727   1.9666   45.900   3.1622 -4.173103 3.723882 
1 1 1    7    3   36 o   18.230   1.3518  148.056   21.772  151.262   32.610  145.477   29.245   18.403   1.9956   18.057   1.8240 0.3464565 2.703611 
1 1 1    7    3   37 o   28.334   1.5456  356.868   38.430  374.105   59.640  344.630   50.254   28.900   2.3241   27.767   2.0383 1.133669 3.091257 
1 1 1    7    3   38 f   68.059   2.2167  2047.40  115.712  2187.22  235.353  2002.82  132.882   69.261   3.8269   66.857   2.2384 2.403824 4.433425 
1 1 1    7    3   39 o   32.816   1.8693  482.573   45.994  491.457   95.589  479.896   52.467   32.874   3.2747   32.757   1.8038 0.1173668 3.738610 
1 1 1    7    3   40 o   20.168   1.6890  186.031   29.793  213.779   41.125  155.383   43.221   21.806   2.1239   18.530   2.6268 3.276363 3.378066 
1 1 1    7    3   41 o   63.645   1.5759  1825.15   89.009  1914.49  127.418  1740.01  124.392   65.177   2.2016   62.114   2.2554 3.063629 3.151827 
1 1 1    7    3   42 o   45.440   2.1129  935.156   82.534  908.057  103.796  981.748  136.102   44.710   2.6145   46.170   3.3199 -1.459698 4.225805 
1 1 1    7    4    0 o  189.121   8.1446 15999.77  1361.95   0.0000   0.0000 15999.77  1361.95  189.121   8.1446  189.121   8.1446 -0.000000 0.000000 
1 1 1    7    4    1 o  105.684   2.4252  4963.20  227.519  5098.02  321.777  4828.40  321.744  107.120   3.3830  104.247   3.4758 2.873116 4.850353 
1 1 1    7    4    2 o  222.513   5.7104 21870.45  1068.87 22664.39  1848.52 21471.66  1310.09  225.393   9.2363  219.633   6.7177 5.760193 11.42088 
1 1 1    7    4    3 o  128.423   5.7256  7335.06  652.909   0.0000   0.0000  7335.06  652.909  ?   ?   128.423   5.7256      ?      ? 
1 1 1    7    4    4 o  223.247   9.4955 22225.45  1882.29 22225.45  1882.29   0.0000   0.0000  223.247   9.4955  ?   ?       ?      ? 
1 1 1    7    4    5 o  227.935   5.5427 23098.48  1121.81   0.0000   0.0000 23098.48  1121.81  ?   ?   227.935   5.5427      ?      ? 
1 1 1    7    4    6 o  392.097   7.4478 68381.36  2543.99 69670.85  4023.41 67522.42  3283.72  394.988   11.472  389.205   9.5017 5.783051 14.89567 
1 1 1    7    4    7 o  366.316   6.9187 59531.12  2209.55 61326.84  3495.11 58335.69  2851.70  370.762   10.616  361.871   8.8749 8.891113 13.83743 
1 1 1    7    4    8 o  315.611   7.8417 45120.76  1884.86 43142.91  3776.65 45776.83  2175.13  310.510   13.698  320.712   7.6381 -10.20178 15.68332 
1 1 1    7    4    9 o   81.059   2.8069  2918.08  202.030   0.0000   0.0000  2918.08  202.030  ?   ?    81.059   2.8069      ?      ? 
1 1 1    7    4   10 o  349.611   8.7417 55580.83  2324.79 52849.06  4657.44 56487.33  2682.93  343.130   15.286  356.091   8.4852 -12.96091 17.48345 
1 1 1    7    4   11 o  386.015   8.1253 66632.55  2785.02 66759.22  3941.07 66506.20  3936.16  386.383   11.487  385.648   11.495 0.7346802 16.25058 
1 1 1    7    4   12 o   37.335   1.8258  618.365   60.486  600.327   83.657  638.123   87.557   36.765   2.5626   37.905   2.6014 -1.139484 3.651618 
1 1 1    7    4   13 o  246.274   6.5043 27317.24  1331.44 26292.58  2314.28 27824.18  1627.82  242.579   10.744  249.969   7.3339 -7.390503 13.00869 
1 1 1    7    4   14 o  133.240   4.2582  7919.23  502.786  7459.27  718.150  8361.44  704.151  129.424   6.2491  137.057   5.7860 -7.632889 8.516386 
1 1 1    7    4   15 o  259.724   11.003 30254.80  2537.52 30254.80  2537.52   0.0000   0.0000  259.724   11.003  ?   ?       ?      ? 
1 1 1    7    4   16 o  207.248   6.2540 19143.57  1150.88   0.0000   0.0000 19143.57  1150.88  ?   ?   207.248   6.2540      ?      ? 
1 1 1    7    4   17 o   83.799   3.0202  3129.57  224.126  3040.71  326.470  3208.79  308.239   82.665   4.4477   84.934   4.0872 -2.268921 6.040475 
1 1 1    7    4   18 o  266.899   5.2406 32052.76  1211.64 30921.97  1920.26 32800.77  1561.79  262.740   8.2309  271.059   6.4889 -8.318481 10.48114 
1 1 1    7    4   19 o  217.752   5.5585 21661.42  923.739 22067.27  1068.59 20461.44  1837.45  222.425   5.4106  213.080   9.7116 9.345032 11.11705 
1 1 1    7    4   20 o  156.272   3.9135 10840.49  474.466 10779.53  549.771 11018.42  939.238  155.611   3.9788  156.934   6.7402 -1.322601 7.826998 
1 1 1    7    4   21 o  177.778   3.5345 14139.23  546.958 14316.02  709.312 13879.92  859.048  179.238   4.4568  176.319   5.4870 2.919022 7.068944 
1 1 1    7    4   22 o   80.477   1.8755  2890.09  129.947  2835.78  210.391  2923.59  165.230   79.849   2.9674   81.105   2.2943 -1.256294 3.750923 
1 1 1    7    4   23 o   63.347   1.6268  1782.00   90.607  1771.75  119.863  1795.65  138.404   63.140   2.1379   63.554   2.4526 -0.4142685 3.253583 
1 1 1    7    4   24 o  153.627   3.3711 10531.31  459.806 10756.42  652.528 10309.29  648.024  155.263   4.7331  151.990   4.8016 3.272308 6.742260 
1 1 1    7    4   25 o  206.637   4.0409 19024.70  727.129 19499.14  1152.77 18711.21  937.057  208.621   6.2230  204.653   5.1566 3.968567 8.081821 
1 1 1    7    4   26 o   89.239   2.0100  3540.44  155.457  3559.19  248.835  3528.44  199.092   89.410   3.1343   89.067   2.5174 0.3425598 4.020079 
1 1 1    7    4   27 o   70.925   2.4180  2294.08  145.282  2433.66  183.395  2058.91  238.054   73.937   2.7935   67.914   3.9476 6.022545 4.835985 
1 1 1    7    4   28 o  109.313   3.2338  5349.68  290.982  5371.21  520.391  5339.89  350.979  109.280   5.3630  109.346   3.6149 -0.6632996E-01 6.467505 
1 1 1    7    4   29 o   11.556   1.9409   61.764   19.591   64.718   28.666   59.174   26.837   11.814   2.7792   11.298   2.7100 0.5159407 3.881729 
1 1 1    7    4   30 o  142.865   2.9480  9196.56  366.612  9322.39  475.751  9012.62  575.239  144.242   3.7145  141.489   4.5787 2.752396 5.895927 
1 1 1    7    4   31 o   79.830   1.8605  2802.27  129.215  3054.50  207.995  2643.74  164.895   82.675   2.8333   76.985   2.4122 5.690628 3.721076 
1 1 1    7    4   32 o   48.882   1.4845  1067.05   63.900  1080.02   85.358  1050.50   96.378   49.234   1.9525   48.530   2.2366 0.7043304 2.968905 
1 1 1    7    4   33 o   48.255   1.4758  1034.16   62.908  997.596   84.160  1080.46   94.701   47.301   2.0038   49.209   2.1673 -1.907539 2.951679 
1 1 1    7    4   34 o   69.267   1.7699  2133.28  107.561  2068.50  140.692  2224.41  166.865   68.043   2.3286   70.492   2.6659 -2.448875 3.539706 
1 1 1    7    4   35 o   72.545   1.8167  2332.73  115.679  2211.20  150.936  2505.74  180.087   70.312   2.4176   74.777   2.7122 -4.465233 3.633303 
1 1 1    7    4   36 o   71.743   1.6202  2301.70  103.176  2365.49  148.450  2242.10  143.501   72.702   2.2996   70.785   2.2831 1.917603 3.240481 
1 1 1    7    4   37 o   38.485   1.4342  660.389   48.718  647.294   65.149  677.000   73.378   38.066   1.9275   38.904   2.1242 -0.8380051 2.868327 
1 1 1    7    4   38 o   19.375   1.5245  166.798   25.561  173.946   41.419  162.400   32.484   19.690   2.3690   19.059   1.9194 0.6303444 3.049038 
1 1 1    7    4   39 o   24.200   1.5382  264.349   31.375  258.284   53.208  267.581   38.847   23.942   2.5028   24.457   1.7888 -0.5150318 3.076368 
1 1 1    7    4   40 o   32.886   1.9027  485.758   53.315  504.301   89.606  475.595   66.335   33.280   3.0322   32.492   2.2992 0.7884865 3.805398 
1 1 1    7    4   41 o   26.003   1.5711  286.388   34.603  367.578   61.090  248.034   41.988   28.517   2.4126   23.489   2.0132 5.028164 3.142228 
1 1 1    7    5    0 o  422.154   12.623 80188.93  4711.79 78803.11  6667.81 81571.16  6659.15  418.438   18.022  425.870   17.679 -0.000000 0.000000 
1 1 1    7    5    1 o   37.207   1.9680  624.414   64.006  713.743   87.842  523.302   93.456   40.089   2.4677   34.324   3.0664 5.765293 3.936013 
1 1 1    7    5    2 o  205.330   5.3364 18753.73  918.656 18819.76  1587.32 18720.47  1126.48  205.508   8.6986  205.152   6.1839 0.3560638 10.67271 
1 1 1    7    5    3 o  211.102   8.9791 19859.06  1683.10   0.0000   0.0000 19859.06  1683.10  ?   ?   211.102   8.9791      ?      ? 
1 1 1    7    5    4 o  216.805   6.5159 20948.61  1254.21 21390.56  1777.39 20510.28  1770.08  219.090   9.1364  214.520   9.2926 4.569260 13.03176 
1 1 1    7    5    5 o  290.013   7.4953 37710.97  1816.28 36975.79  3140.29 38080.53  2226.46  287.631   12.296  292.395   8.5755 -4.763763 14.99069 
1 1 1    7    5    6 o  213.569   4.1435 20245.16  770.445 20457.87  1218.57 20103.50  994.431  214.471   6.3987  212.666   5.2661 1.805191 8.287088 
1 1 1    7    5    7 o  414.927   7.8199 76382.62  2830.17 79168.79  4475.52 74526.02  3653.40  421.013   11.972  408.841   10.064 12.17218 15.63983 
1 1 1    7    5    8 o  335.233   6.3745 50064.22  1858.87 50065.02  2939.86 50063.68  2399.40  335.121   9.8796  335.345   8.0580 -0.2248535 12.74903 
1 1 1    7    5    9 o  179.324   4.6859 14163.74  705.570 14735.56  1226.13 13880.65  862.723  181.949   7.5893  176.699   5.4986 5.249527 9.371862 
1 1 1    7    5   10 o   92.350   2.7999  3807.04  214.253  3740.64  376.846  3838.76  260.441   91.739   4.6262   92.962   3.1551 -1.223267 5.599721 
1 1 1    7    5   11 o  202.292   5.3561 18361.46  901.742 17836.70  1567.68 18620.94  1102.36  200.000   8.8276  204.585   6.0683 -4.585114 10.71218 
1 1 1    7    5   12 o  192.446   5.2079 16772.50  828.959 15703.60  1443.85 17298.08  1012.45  187.685   8.6638  197.207   5.7819 -9.522675 10.41589 
1 1 1    7    5   13 o  287.269   8.6809 37022.77  2210.74 34682.79  3131.02 39349.18  3121.91  278.118   12.679  296.420   11.861 -18.30176 17.36188 
1 1 1    7    5   14 o   97.358   3.2152  4211.89  277.949   0.0000   0.0000  4211.89  277.949  ?   ?    97.358   3.2152      ?      ? 
1 1 1    7    5   15 o  154.070   4.0433 10476.80  523.795 10856.79  906.775 10286.52  641.680  156.079   6.5429  152.061   4.7524 4.017746 8.086697 
1 1 1    7    5   16 o  204.970   8.7978 18806.66  1601.21   0.0000   0.0000 18806.66  1601.21  ?   ?   204.970   8.7978      ?      ? 
1 1 1    7    5   17 o   17.792   1.1826  137.787   18.417  175.656   28.140  109.413   24.358   19.888   1.5935   15.696   1.7477 4.192255 2.365141 
1 1 1    7    5   18 o  189.719   5.0409 16091.91  803.726 16074.29  988.408 16126.31  1380.85  189.795   5.8650  189.643   8.2002 0.1518097 10.08175 
1 1 1    7    5   19 o   95.046   2.6997  3894.49  219.261  3590.38  270.716  4474.40  373.832   89.844   3.3934  100.247   4.1997 -10.40316 5.399339 
1 1 1    7    5   20 o  140.680   3.6337  8806.94  453.904  8806.94  453.904   0.0000   0.0000  140.680   3.6337  ?   ?       ?      ? 
1 1 1    7    5   21 o   40.492   2.1104  789.931   65.635  603.797  121.768  866.158   77.925   36.830   3.7234   44.153   1.9876 -7.322788 4.220715 
1 1 1    7    5   22 o  114.567   3.7124  5867.20  377.077  5484.47  532.706  6251.54  533.830  110.798   5.4146  118.337   5.0804 -7.538895 7.424876 
1 1 1    7    5   23 o  264.629   6.8923 31386.95  1535.52 30602.37  1882.35 32947.48  2654.73  260.592   8.1349  268.665   11.128 -8.073364 13.78452 
1 1 1    7    5   24 o  160.758   3.5047 11561.49  497.948 12918.26  707.359 10228.64  701.094  170.175   4.6812  151.340   5.2172 18.83482 7.009478 
1 1 1    7    5   25 o  103.020   2.5152  4736.12  229.510  4563.16  332.672  4893.22  317.045  101.208   3.7018  104.832   3.4060 -3.623756 5.030347 
1 1 1    7    5   26 o  109.543   2.3399  5342.51  224.175  5331.59  292.625  5358.01  348.780  109.438   3.0113  109.648   3.5823 -0.2098541 4.679870 
1 1 1    7    5   27 o   52.879   2.0880  1208.34   89.241  1334.86  168.687  1159.17  105.163   54.712   3.4723   51.047   2.3201 3.665363 4.176078 
1 1 1    7    5   28 o   27.974   2.1126  370.333   44.756  307.418   86.936  393.021   52.206   26.224   3.7335   29.724   1.9780 -3.500498 4.225111 
1 1 1    7    5   29 o  130.499   2.4417  7606.79  282.879  7796.35  404.707  7425.72  395.553  132.089   3.4506  128.909   3.4557 3.179123 4.883467 
1 1 1    7    5   30 o   27.209   1.2176  326.150   29.207  355.855   44.653  303.938   38.613   28.279   1.7783   26.139   1.6636 2.140491 2.435149 
1 1 1    7    5   31 o   60.575   1.5980  1610.75   83.905  1750.19  136.486  1526.04  106.381   62.626   2.4544   58.524   2.0471 4.102364 3.196066 
1 1 1    7    5   32 o   60.839   2.1450  1711.62  101.521  1775.27  119.187  1543.37  193.776   63.100   2.1272   58.578   3.7255 4.522278 4.290018 
1 1 1    7    5   33 o   65.592   2.2176  1920.34  129.160  1920.34  129.160   0.0000   0.0000   65.592   2.2176  ?   ?       ?      ? 
1 1 1    7    5   34 o   44.524   1.9316  892.907   66.679  898.287   77.482  877.547  130.915   44.880   1.9443   44.167   3.3382 0.7134018 3.863102 
1 1 1    7    5   35 o   33.507   1.4379  505.565   42.133  529.636   55.780  473.586   64.294   34.462   1.8229   32.552   2.2244 1.910011 2.875887 
1 1 1    7    5   36 f   25.204   1.7163  292.117   36.842  254.584   59.022  316.076   47.156   23.806   2.7922   26.601   1.9964 -2.795959 3.432531 
1 1 1    7    5   37 o   55.160   1.5958  1353.66   76.466  1404.16  122.441  1321.38   97.907   55.953   2.4644   54.367   2.0281 1.585602 3.191649 
1 1 1    7    5   38 o   59.376   2.1263  1618.08   96.781  1540.84  191.363  1644.62  112.187   58.143   3.7066   60.609   2.0846 -2.465473 4.252545 
1 1 1    7    5   39 f   37.073   1.8247  615.304   60.068   0.0000   0.0000  615.304   60.068  ?   ?    37.073   1.8247      ?      ? 
1 1 1    7    5   40 o   42.077   1.7390  796.489   64.799  838.268   95.977  761.492   87.842   43.073   2.5095   41.081   2.4081 1.991558 3.477968 
1 1 1    7    5   41 o   20.820   1.8370  196.999   33.406  244.534   48.360  153.617   46.199   23.270   2.3405   18.371   2.8321 4.898272 3.674087 
1 1 1    7    6    0 o  160.646   5.0013 11537.31  710.216 11492.83  1008.91 11581.00  999.946  160.330   7.1188  160.962   7.0268 -0.000000 0.000000 
1 1 1    7    6    1 o  385.467   9.8215 66452.94  3170.99 66792.16  5488.55 66282.98  3884.98  385.656   16.028  385.277   11.356 0.3799133 19.64307 
1 1 1    7    6    2 o  235.520   6.1978 24909.02  1218.06 24125.91  2105.07 25303.20  1493.47  232.574   10.193  238.467   7.0532 -5.893814 12.39569 
1 1 1    7    6    3 o  285.657   8.4868 36473.56  2150.99 38184.09  3046.18 34772.50  3037.74  292.379   11.733  278.934   12.265 13.44507 16.97352 
1 1 1    7    6    4 o  292.323   7.9578 39522.56  1906.51 34403.58  3304.85 42075.86  2334.05  277.285   13.423  307.361   8.5522 -30.07553 15.91568 
1 1 1    7    6    5 o  222.944   5.7578 22105.93  1074.26 22200.67  1863.36 22058.76  1314.75  223.197   9.4021  222.691   6.6490 0.5052032 11.51556 
1 1 1    7    6    6 o  434.797   9.1744 84527.97  3541.77 85582.77  5007.31 83471.91  5010.34  437.531   12.889  432.062   13.060 5.469299 18.34877 
1 1 1    7    6    7 f  313.147   7.9567 43440.40  2093.98 44781.11  3623.32 42768.07  2565.85  316.488   12.893  309.806   9.3273 6.682312 15.91341 
1 1 1    7    6    8 o   75.995   2.2875  2680.12  132.544  2339.82  258.899  2800.99  154.298   72.570   4.0178   79.420   2.1880 -6.850090 4.574911 
1 1 1    7    6    9 o  326.012   8.3915 47691.32  2287.28 47030.56  3954.54 48023.50  2803.88  323.910   13.749  328.113   9.6239 -4.203125 16.78293 
1 1 1    7    6   10 o  201.911   5.5504 18759.13  919.864 16533.52  1596.75 19864.64  1125.37  192.508   9.3412  211.313   5.9977 -18.80518 11.10090 
1 1 1    7    6   11 o  254.830   10.754 29016.82  2433.39   0.0000   0.0000 29016.82  2433.39  ?   ?   254.830   10.754      ?      ? 
1 1 1    7    6   12 o  359.063   10.639 57606.59  3391.95   0.0000   0.0000 57606.59  3391.95  ?   ?   359.063   10.639      ?      ? 
1 1 1    7    6   13 o   76.253   2.6992  2582.97  182.756   0.0000   0.0000  2582.97  182.756  ?   ?    76.253   2.6992      ?      ? 
1 1 1    7    6   14 o   13.928   2.0698   86.157   25.598   0.0000   0.0000   86.157   25.598  ?   ?    13.928   2.0698      ?      ? 
1 1 1    7    6   15 o  161.817   4.9643 11653.50  713.294   0.0000   0.0000 11653.50  713.294  ?   ?   161.817   4.9643      ?      ? 
1 1 1    7    6   16 o  367.763   11.139 61733.88  3637.53 61388.18  5149.94 62078.05  5138.58  366.696   15.817  368.831   15.690 -2.135345 22.27884 
1 1 1    7    6   17 o   35.530   1.8657  594.328   55.326  702.032   71.682  435.620   87.015   39.755   2.0306   31.305   3.1304 8.449930 3.731336 
1 1 1    7    6   18 o   64.752   2.1740  1844.93  118.845  1803.45  146.080  1926.14  204.383   63.701   2.5826   65.803   3.4980 -2.102077 4.348066 
1 1 1    7    6   19 o   23.264   1.8703  255.058   35.390  283.257   43.703  201.342   60.319   25.251   1.9492   21.278   3.1926 3.973227 3.740605 
1 1 1    7    6   20 o  133.336   4.3024  7953.36  508.959  7705.09  726.773  8192.29  712.978  131.270   6.2352  135.402   5.9301 -4.132462 8.604884 
1 1 1    7    6   21 f  186.522   5.6506 15643.36  933.673 17032.88  1331.45 14298.99  1309.64  194.757   7.6993  178.288   8.2727 16.46901 11.30115 
1 1 1    7    6   22 o  155.445   3.9903 10919.64  478.355 11042.65  555.011 10564.31  943.308  157.438   3.9701  153.452   6.9230 3.986313 7.980637 
1 1 1    7    6   23 o  252.515   6.6900 28685.00  1421.28 28236.05  1744.83 29570.34  2450.22  250.403   7.8474  254.627   10.837 -4.223953 13.38007 
1 1 1    7    6   24 o  276.566   6.9447 34682.34  1476.70 34695.36  1707.41 34643.68  2941.75  278.105   6.9143  275.027   12.046 3.077271 13.88936 
1 1 1    7    6   25 f  115.002   2.4185  5906.27  242.914  5982.60  317.293  5798.19  377.585  115.936   3.0822  114.068   3.7279 1.867493 4.837047 
1 1 1    7    6   26 f   12.491   1.5827   72.743   15.977   76.714   19.612   64.904   27.552   13.139   1.6810   11.843   2.6822 1.295854 3.165415 
1 1 1    7    6   27 o   9.3334   2.1427   39.702   19.385   9.9889   42.967   47.296   21.721   8.5583   3.5185   10.108   2.4463 -1.550112 4.285367 
1 1 1    7    6   28 o   25.364   1.5942  301.003   32.311  251.494   57.841  323.461   38.956   23.754   2.7423   26.973   1.6265 -3.219225 3.188338 
1 1 1    7    6   29 f   67.006   1.9370  2003.98  114.647  1979.85  170.506  2023.90  154.888   66.622   2.8823   67.389   2.5885 -0.7677307 3.873986 
1 1 1    7    6   30 o   21.800   1.4126  211.192   27.295  204.841   37.300  218.514   40.047   21.449   1.9585   22.151   2.0361 -0.7017345 2.825112 
1 1 1    7    6   31 o   11.394   1.8397   60.075   18.230   52.651   25.210   68.212   26.394   10.650   2.6707   12.138   2.5310 -1.487646 3.679448 
1 1 1    7    6   32 o   89.628   2.8095  3658.75  211.596  3743.96  261.984  3498.87  358.854   91.373   3.2290   87.883   4.5986 3.489838 5.619087 
1 1 1    7    6   33 o   16.669   2.1125  123.961   31.268  123.961   31.268   0.0000   0.0000   16.669   2.1125  ?   ?       ?      ? 
1 1 1    7    6   34 o   45.632   1.4506  926.852   58.600  901.655   79.398  957.000   86.849   44.960   1.9888   46.305   2.1123 -1.345436 2.901233 
1 1 1    7    6   35 o   45.260   1.5028  910.305   59.875  878.954   79.057  952.479   91.693   44.367   2.0068   46.153   2.2374 -1.786259 3.005541 
1 1 1    7    6   36 o  104.543   3.6338  5049.11  337.303  5117.96  477.961  4980.81  476.081  105.273   5.1132  103.812   5.1647 1.460861 7.267668 
1 1 1    7    6   37 f   42.804   1.9745  827.264   71.127  814.305  121.218  834.068   87.838   42.456   3.2155   43.151   2.2925 -0.6955338 3.949005 
1 1 1    7    6   38 o   50.026   1.5872  1121.43   69.642  1117.36   91.555  1127.02  107.280   49.956   2.0640   50.095   2.4118 -0.1385536 3.174392 
1 1 1    7    6   39 o   19.452   1.8838  165.810   31.988  203.269   51.261  141.921   40.937   21.186   2.7249   17.718   2.6020 3.468180 3.767690 
1 1 1    7    6   40 o   43.103   1.7772  837.999   67.736  861.466  101.065  818.861   91.268   43.619   2.6094   42.587   2.4136 1.032421 3.554470 
1 1 1    7    6   41 o   12.021   3.4481   68.287   38.718   68.287   38.718   0.0000   0.0000   12.021   3.4481  ?   ?       ?      ? 
1 1 1    7    7    0 o  142.436   6.3422  9068.50  798.514   0.0000   0.0000  9068.50  798.514  142.436   6.3422  142.436   6.3422 -0.000000 0.000000 
1 1 1    7    7    1 o  130.106   3.5644  7543.65  388.714  7462.59  669.686  7584.83  477.359  129.554   5.8215  130.658   4.1146 -1.104568 7.128796 
1 1 1    7    7    2 o  321.198   8.3679 46655.49  2235.22 47787.10  2738.58 44397.30  3868.64  327.457   9.4186  314.940   13.834 12.51703 16.73583 
1 1 1    7    7    3 o   43.166   1.9018  852.657   65.953  767.461  119.673  889.821   79.040   41.567   3.2423   44.765   1.9885 -3.197388 3.803519 
1 1 1    7    7    4 o  276.701   6.9370 33373.12  1622.18 36562.66  2811.98 31782.23  1985.94  286.239   11.064  267.163   8.3715 19.07565 13.87395 
1 1 1    7    7    5 o  254.329   7.0104 29920.65  1460.12 25894.47  2530.71 31929.68  1787.68  240.800   11.836  267.859   7.5162 -27.05957 14.02076 
1 1 1    7    7    6 f  383.918   11.420 66169.83  3892.53 65040.31  5502.02 67301.70  5507.72  380.603   16.280  387.233   16.018 -6.629242 22.83932 
1 1 1    7    7    7 o  144.296   3.9480  9236.01  474.065  9196.75  576.689  9317.84  832.539  143.860   4.5146  144.733   6.4782 -0.8732300 7.896087 
1 1 1    7    7    8 o   18.053   1.2635  155.168   18.857  102.793   28.943  193.800   24.857   15.214   2.1424   20.892   1.3400 -5.677614 2.526948 
1 1 1    7    7    9 o  161.793   3.5658 11644.23  511.685 10955.67  721.339 12341.61  725.947  156.970   5.1753  166.616   4.9069 -9.645676 7.131697 
1 1 1    7    7   10 o   79.154   2.3221  2782.44  163.202   0.0000   0.0000  2782.44  163.202  ?   ?    79.154   2.3221      ?      ? 
1 1 1    7    7   11 o   36.760   1.3452  608.946   42.895  553.807   66.535  648.164   56.113   35.314   2.1219   38.206   1.6540 -2.891972 2.690375 
1 1 1    7    7   12 o  377.638   11.282 64473.32  3782.30 66080.79  5354.60 62872.59  5343.37  382.414   15.769  372.861   16.139 9.553162 22.56416 
1 1 1    7    7   13 o   47.765   2.1268  1013.28   90.201   0.0000   0.0000  1013.28   90.201  ?   ?    47.765   2.1268      ?      ? 
1 1 1    7    7   15 o  113.930   3.7668  5784.65  380.775  5634.55  544.449  5928.37  532.735  112.474   5.4516  115.386   5.1996 -2.912048 7.533657 
1 1 1    7    7   16 o   72.245   2.5624  2422.36  147.978  2080.93  267.072  2573.61  177.759   68.385   4.3983   76.106   2.6304 -7.720924 5.124846 
1 1 1    7    7   17 o   69.994   2.5235  2265.16  141.294  1976.17  255.847  2391.98  169.484   66.625   4.3247   73.364   2.6017 -6.739471 5.047009 
1 1 1    7    7   18 o  184.663   8.1130 15299.93  1330.29 15299.93  1330.29   0.0000   0.0000  184.663   8.1130  ?   ?       ?      ? 
1 1 1    7    7   19 o   81.101   2.6007  2984.08  177.494  3118.83  221.302  2741.09  297.178   83.750   2.9759   78.451   4.2661 5.298828 5.201483 
1 1 1    7    7   20 o  130.077   3.6956  7724.57  400.965  8097.27  496.018  7021.76  681.131  134.833   4.1430  125.322   6.1209 9.510651 7.391245 
1 1 1    7    7   21 o  133.107   3.6811  7919.84  415.060  7942.03  515.378  7878.89  700.174  133.486   4.3482  132.728   5.9410 0.7572479 7.362171 
1 1 1    7    7   22 o   77.540   2.4616  2670.37  164.387  2651.25  208.150  2702.05  267.982   77.197   3.0366   77.883   3.8750 -0.6858826 4.923116 
1 1 1    7    7   23 o   96.631   3.6271  4250.20  305.160  3485.21  447.506  4915.12  417.208   88.279   5.7090  104.982   4.4756 -16.70367 7.254186 
1 1 1    7    7   24 o   40.386   1.5001  722.560   53.660  798.749   78.163  654.646   73.797   42.394   2.0764   38.378   2.1655 4.015965 3.000162 
1 1 1    7    7   25 o  196.602   4.2288 17333.09  738.102 17766.72  1049.39 16908.53  1038.36  199.049   5.9374  194.154   6.0231 4.894836 8.457511 
1 1 1    7    7   26 o   47.833   1.6203  1019.46   68.601  992.463  100.350  1043.14   93.994   47.234   2.3926   48.433   2.1856 -1.198826 3.240629 
1 1 1    7    7   27 o  106.041   3.1293  5056.77  281.727  5113.83  351.578  4954.39  470.929  107.012   3.7000  105.069   5.0477 1.943108 6.258543 
1 1 1    7    7   28 o  120.539   2.8296  6504.08  302.613  6533.34  437.321  6477.21  419.174  120.780   4.0778  120.298   3.9242 0.4813538 5.659268 
1 1 1    7    7   29 o   85.921   2.1990  3285.75  167.473  3517.03  245.568  3084.64  228.985   88.736   3.1166   83.105   3.1031 5.631447 4.398015 
1 1 1    7    7   30 o   64.114   1.6926  1822.27   95.666  1747.59  126.807  1920.93  145.747   62.612   2.2809   65.617   2.5015 -3.004711 3.385244 
1 1 1    7    7   31 o   89.837   2.0744  3594.10  163.639  3500.25  214.714  3724.14  252.752   88.491   2.7326   91.183   3.1217 -2.692268 4.148759 
1 1 1    7    7   32 o   97.078   2.8968  4175.71  238.695  3994.79  294.099  4524.90  408.585   94.270   3.5135   99.887   4.6067 -5.617569 5.793609 
1 1 1    7    7   33 o   42.619   1.9330  810.859   70.552  804.708   88.607  821.513  116.616   42.444   2.3511   42.793   3.0690 -0.3492546 3.866057 
1 1 1    7    7   34 o   98.303   3.4285  4410.45  299.141  4562.72  423.801  4259.25  422.302  100.036   4.7711   96.569   4.9249 3.466919 6.856981 
1 1 1    7    7   35 o   74.846   4.0392  2547.25  268.440   0.0000   0.0000  2547.25  268.440  ?   ?    74.846   4.0392      ?      ? 
1 1 1    7    7   36 o   10.185   1.8121   50.481   15.540   38.898   29.042   55.128   18.396   9.4240   3.0453   10.946   1.9648 -1.522255 3.624141 
1 1 1    7    7   37 o   62.913   1.7395  1771.45   96.162  1745.43  126.749  1806.75  147.610   62.415   2.2870   63.412   2.6216 -0.9965744 3.478962 
1 1 1    7    7   38 o   31.080   1.7493  438.073   47.326  413.825   73.462  455.277   61.878   30.296   2.7308   31.865   2.1870 -1.568615 3.498601 
1 1 1    7    7   39 o   43.003   1.7067  829.979   64.173  860.049  100.624  809.364   83.316   43.601   2.5991   42.405   2.2127 1.195210 3.413412 
1 1 1    7    7   40 o   54.032   1.8778  1325.81   89.737  1305.13  132.292  1343.43  122.130   53.586   2.7803   54.478   2.5247 -0.8913307 3.755594 
1 1 1    7    7   41 o   23.219   2.4210  242.555   46.974  166.847   60.947  353.331   73.723   18.637   3.8114   27.801   2.9864 -9.163857 4.842060 
1 1 1    7    8    0 o   50.940   3.1905  1165.81  143.014   0.0000   0.0000  1165.81  143.014   50.940   3.1905   50.940   3.1905 -0.000000 0.000000 
1 1 1    7    8    1 o  179.144   4.6945 14168.45  707.553 13948.64  867.855 14604.20  1221.91  177.138   5.5176  181.150   7.5966 -4.011627 9.388921 
1 1 1    7    8    2 o  141.561   6.3639  8912.04  799.933  8912.04  799.933   0.0000   0.0000  141.561   6.3639  ?   ?       ?      ? 
1 1 1    7    8    3 o  370.743   7.7079 61331.21  2537.27 60492.40  3586.77 62171.41  3589.73  368.194   10.971  373.292   10.830 -5.098724 15.41585 
1 1 1    7    8    4 o  241.296   5.1129 25918.06  1094.90 26839.29  1546.60 24992.49  1550.24  245.607   7.0917  236.986   7.3670 8.620819 10.22574 
1 1 1    7    8    5 o  317.799   8.0817 44666.45  2159.30 46445.39  3740.88 43777.59  2644.29  322.215   13.075  313.384   9.5027 8.831329 16.16347 
1 1 1    7    8    6 o  233.407   6.1600 24407.99  1199.93 23892.71  2078.87 24665.43  1469.43  231.398   10.118  235.417   7.0295 -4.018768 12.32001 
1 1 1    7    8    7 o  253.383   6.4746 28462.89  1373.69 28127.17  1678.30 29144.32  2391.06  251.319   7.5207  255.448   10.541 -4.129700 12.94929 
1 1 1    7    8    8 o  170.574   5.1657 12947.97  781.370 12051.97  1090.54 13893.23  1120.11  164.502   7.4659  176.645   7.1412 -12.14310 10.33134 
1 1 1    7    8    9 o  332.361   7.0723 49317.28  2087.10 49582.88  2947.89 49050.34  2955.34  333.265   9.9618  331.456   10.041 1.809174 14.14451 
1 1 1    7    8   10 o  363.313   6.9877 58989.79  2207.50 58572.34  3488.56 59268.56  2850.84  362.038   10.852  364.588   8.8061 -2.549683 13.97543 
1 1 1    7    8   11 o   68.546   2.1510  1986.02  123.754  1799.81  149.215  2396.36  221.502   63.655   2.6400   73.438   3.3968 -9.783760 4.302047 
1 1 1    7    8   12 f  236.203   6.1651 25027.81  1217.38 24624.74  2104.16 25230.62  1492.54  234.512   10.105  237.894   7.0657 -3.382019 12.33016 
1 1 1    7    8   13 o   61.318   2.4068  1670.16  131.041   0.0000   0.0000  1670.16  131.041  ?   ?    61.318   2.4068      ?      ? 
1 1 1    7    8   15 o  144.857   6.5460  9362.06  841.975  9362.06  841.975   0.0000   0.0000  144.857   6.5460  ?   ?       ?      ? 
1 1 1    7    8   16 o  109.827   3.0845  5279.02  281.820  5623.56  501.515  5120.02  340.700  112.357   5.0269  107.298   3.5760 5.059677 6.169051 
1 1 1    7    8   17 o  247.619   7.5543 27718.96  1660.91 27616.60  2357.14 27819.91  2340.71  247.141   10.741  248.097   10.625 -0.9562073 15.10866 
1 1 1    7    8   18 f  131.344   3.6641  7710.95  405.320  7749.49  500.277  7637.31  691.475  131.917   4.2710  130.771   5.9550 1.145279 7.328215 
1 1 1    7    8   19 o   80.670   2.5941  2943.61  176.555  3057.20  220.327  2739.78  295.134   82.914   2.9927   78.426   4.2381 4.487328 5.188213 
1 1 1    7    8   20 o   78.955   3.0500  2772.62  213.830  2772.62  213.830   0.0000   0.0000   78.955   3.0500  ?   ?       ?      ? 
1 1 1    7    8   21 o  103.095   2.9836  4616.63  265.393  4263.10  332.550  5236.71  440.422   97.834   3.8281  108.357   4.5775 -10.52316 5.967218 
1 1 1    7    8   22 o  142.076   3.1934  9000.02  402.705  9149.46  579.208  8860.19  560.285  143.211   4.5548  140.941   4.4770 2.270645 6.386705 
1 1 1    7    8   23 o  144.702   3.2713  9346.85  419.878  9132.03  603.443  9548.46  584.600  143.071   4.7501  146.333   4.4992 -3.262238 6.542606 
1 1 1    7    8   24 o  157.002   4.9502 11076.32  689.773 11239.71  993.444 10924.23  958.470  158.098   7.0767  155.906   6.9236 2.192215 9.900303 
1 1 1    7    8   25 o   34.454   2.2427  581.202   53.912  444.211  114.582  620.151   61.097   31.552   4.0898   37.355   1.8420 -5.803022 4.485489 
1 1 1    7    8   26 o  165.546   3.6684 12285.50  539.107 12414.50  772.729 12163.17  752.497  166.379   5.2305  164.713   5.1451 1.666092 7.336884 
1 1 1    7    8   27 o  136.612   3.1628  8377.53  383.122  8146.06  551.770  8593.02  532.383  134.745   4.6117  138.479   4.3297 -3.733154 6.325643 
1 1 1    7    8   28 o  132.845   3.0570  7911.12  360.426  8024.66  519.323  7805.60  500.628  133.749   4.3728  131.941   4.2732 1.807663 6.114038 
1 1 1    7    8   29 o  126.351   2.9414  7168.55  329.830  7329.68  475.998  7019.73  457.454  127.702   4.1978  125.000   4.1215 2.701691 5.882859 
1 1 1    7    8   30 f   62.767   2.2787  1765.02  123.442  1767.37  157.192  1761.23  199.381   62.886   2.8151   62.649   3.5841 0.2370377 4.557500 
1 1 1    7    8   31 o   24.993   2.6672  309.782   52.722  206.367   84.136  376.643   67.651   20.953   4.6442   29.033   2.6242 -8.080078 5.334366 
1 1 1    7    8   32 o   26.630   2.2814  311.935   53.112  354.546   84.547  284.158   68.263   28.086   3.3902   25.173   3.0540 2.913061 4.562869 
1 1 1    7    8   33 o   70.567   2.8680  2252.61  179.045  2263.27  265.046  2243.66  242.826   70.664   4.2241   70.470   3.8806 0.1942902 5.736065 
1 1 1    7    8   34 o   85.395   3.2855  3282.04  249.130  3282.04  249.130   0.0000   0.0000   85.395   3.2855  ?   ?       ?      ? 
1 1 1    7    8   35 o   50.003   2.5173  1139.03  110.802  1057.85  164.058  1207.11  150.247   48.280   3.8269   51.725   3.2713 -3.445274 5.034508 
1 1 1    7    8   36 o   30.104   1.7370  413.446   45.432  364.733   69.296  450.171   60.168   28.486   2.7397   31.723   2.1360 -3.237503 3.473945 
1 1 1    7    8   37 o   23.275   1.5818  242.693   32.673  240.929   45.377  244.593   47.085   23.191   2.2036   23.360   2.2700 -0.1693020 3.163677 
1 1 1    7    8   38 o   13.205   2.3346   88.288   27.448   49.589   50.159  104.830   32.793   11.146   3.9934   15.264   2.4195 -4.118522 4.669146 
1 1 1    7    8   39 o   24.485   1.9122  277.755   40.019  245.849   63.809  298.441   51.381   23.223   3.0944   25.746   2.2475 -2.522659 3.824486 
1 1 1    7    8   40 o   32.008   2.1845  464.198   61.048  446.250   78.792  491.154   96.563   31.314   2.8337   32.702   3.3255 -1.387539 4.369048 
1 1 1    7    8   41 o   16.658   2.3512  129.327   32.395  141.041   54.550  122.945   40.265   17.132   3.6946   16.184   2.9089 0.9481754 4.702310 
1 1 1    7    9    0 o  427.668   12.705 82222.14  4803.36 84853.06  6801.45 79604.29  6784.53  434.609   17.691  420.726   18.239 -0.000000 0.000000 
1 1 1    7    9    1 o  242.894   7.3497 26326.68  1584.71 25760.04  2248.83 26885.61  2233.50  240.280   10.540  245.507   10.246 -5.226791 14.69931 
1 1 1    7    9    2 o  351.761   9.1203 55230.10  2688.97 54979.06  3294.93 55730.70  4652.86  351.003   10.572  352.518   14.865 -1.514465 18.24060 
1 1 1    7    9    3 o  315.229   6.7049 44327.83  1875.46 42426.22  2651.64 46231.36  2652.97  308.432   9.6821  322.026   9.2780 -13.59366 13.40987 
1 1 1    7    9    4 o  205.393   4.3967 18767.12  801.807 18494.64  1133.08 19040.42  1134.77  203.898   6.2584  206.889   6.1771 -2.991989 8.793427 
1 1 1    7    9    5 o  178.945   3.8685 14245.41  614.355 14751.92  867.669 13736.19  869.993  182.142   5.3649  175.748   5.5749 6.393265 7.737036 
1 1 1    7    9    6 o  301.752   9.0535 40797.88  2425.55 40108.20  3426.98 41490.19  3433.52  299.176   12.900  304.328   12.706 -5.152588 18.10698 
1 1 1    7    9    7 o   57.140   3.6443  1450.66  184.900   0.0000   0.0000  1450.66  184.900  ?   ?    57.140   3.6443      ?      ? 
1 1 1    7    9    8 o  384.530   9.9066 66390.04  3183.18 66463.59  3894.89 66242.09  5523.91  385.548   11.377  383.512   16.221 2.035980 19.81324 
1 1 1    7    9    9 o  254.082   6.5192 28872.99  1387.74 28582.36  2392.53 29020.34  1703.59  252.910   10.654  255.254   7.5164 -2.344513 13.03841 
1 1 1    7    9   10 o  176.933   3.8311 13961.33  599.584 12532.69  846.658 15398.67  849.227  167.812   5.6820  186.053   5.1405 -18.24113 7.662187 
1 1 1    7    9   11 o  259.020   7.7733 30096.79  1786.95 29026.46  2527.63 31166.26  2526.62  254.367   11.191  263.672   10.792 -9.304718 15.54665 
1 1 1    7    9   12 o  149.662   6.5281  9982.08  867.521  9982.08  867.521   0.0000   0.0000  149.662   6.5281  ?   ?       ?      ? 
1 1 1    7    9   13 o   73.318   2.3629  2348.75  141.984  2494.36  259.668  2286.65  169.579   74.896   3.9046   71.740   2.6621 3.155945 4.725718 
1 1 1    7    9   14 o  124.915   4.0504  6949.71  449.097  7218.44  642.983  6693.73  627.536  127.275   5.6895  122.555   5.7666 4.719261 8.100869 
1 1 1    7    9   15 o  137.235   3.6655  8207.78  420.753  8926.84  744.074  7869.78  510.148  141.487   5.9226  132.983   4.3203 8.504227 7.330942 
1 1 1    7    9   16 o   38.493   2.2365  651.648   75.994  754.399  114.141  569.834  101.850   41.190   3.1208   35.797   3.2043 5.392895 4.472906 
1 1 1    7    9   17 o  193.092   5.1226 16662.03  831.244 16592.56  1021.48 16798.21  1430.23  192.761   5.9680  193.423   8.3275 -0.6616974 10.24515 
1 1 1    7    9   18 o  209.292   5.3879 19030.18  959.370 17625.17  1178.67 21788.21  1651.40  198.453   6.6888  220.130   8.4487 -21.67638 10.77589 
1 1 1    7    9   19 o   88.089   3.2311  3451.81  252.730  3451.81  252.730   0.0000   0.0000   88.089   3.2311  ?   ?       ?      ? 
1 1 1    7    9   20 o  141.244   4.5017  8933.33  564.167  8931.90  813.610  8934.66  782.978  141.210   6.4888  141.279   6.2415 -0.6849670E-01 9.003386 
1 1 1    7    9   21 o  351.692   7.4793 56289.75  2335.44 57330.68  3312.82 55261.29  3292.89  354.979   10.510  348.405   10.644 6.573395 14.95859 
1 1 1    7    9   22 o  112.987   2.7840  5730.50  277.176  5106.28  401.398  6299.42  383.206  107.031   4.2236  118.942   3.6284 -11.91049 5.568090 
1 1 1    7    9   23 o  159.743   5.1352 11492.15  726.807 10934.89  1045.12 12014.05  1011.43  155.907   7.5494  163.579   6.9634 -7.672195 10.27048 
1 1 1    7    9   24 o  107.658   3.7455  5213.25  355.970  4856.92  520.547  5526.26  487.874  104.129   5.6299  111.186   4.9417 -7.056664 7.491059 
1 1 1    7    9   25 o   93.160   3.0369  3975.50  227.555  3639.10  413.635  4121.49  272.496   90.134   5.1682   96.186   3.1905 -6.051804 6.073729 
1 1 1    7    9   26 o   68.914   1.9936  2126.54  120.978  2016.19  180.417  2216.70  163.072   67.264   3.0207   70.563   2.6026 -3.299004 3.987269 
1 1 1    7    9   27 o   58.052   1.7826  1486.53   91.413  1653.71  138.061  1356.03  121.981   60.927   2.5520   55.176   2.4897 5.751171 3.565290 
1 1 1    7    9   28 o   46.841   1.6420  964.873   67.237  1045.12  106.421  911.560   86.742   48.431   2.4747   45.250   2.1589 3.181011 3.283988 
1 1 1    7    9   29 o   24.786   2.4236  309.128   41.530  228.362   84.092  335.181   47.760   22.136   4.4330   27.437   1.9604 -5.301062 4.847116 
1 1 1    7    9   30 o   43.282   2.3162  828.538   88.238  923.125  136.214  760.148  115.825   45.369   3.3813   41.195   3.1664 4.173790 4.632405 
1 1 1    7    9   31 o   84.055   2.6950  3180.14  194.001  3178.18  244.148  3183.50  319.541   84.175   3.2665   83.936   4.2874 0.2387543 5.389976 
1 1 1    7    9   32 o   33.897   1.6378  514.300   48.521  506.088   75.272  520.138   63.467   33.646   2.5195   34.147   2.0932 -0.5001793 3.275559 
1 1 1    7    9   33 o   78.285   3.0853  2789.29  213.600  2697.52  313.310  2869.00  291.970   76.990   4.5831   79.581   4.1318 -2.591660 6.170626 
1 1 1    7    9   34 o   32.147   2.4359  475.434   68.027  409.862  102.773  526.564   90.753   30.070   3.8491   34.224   2.9864 -4.153257 4.871744 
1 1 1    7    9   35 o   27.254   1.6929  335.302   40.231  317.611   62.186  348.036   52.760   26.606   2.6322   27.902   2.1295 -1.295765 3.385797 
1 1 1    7    9   36 o   42.267   1.7400  803.268   64.627  786.578   98.162  816.037   85.861   41.846   2.6418   42.688   2.2652 -0.8422050 3.479994 
1 1 1    7    9   37 o   46.170   1.7311  956.502   69.654  962.587  109.651  952.385   90.187   46.242   2.6705   46.098   2.2033 0.1444550 3.462111 
1 1 1    7    9   38 o   60.378   1.9358  1642.23  103.453  1737.83  153.944  1563.50  139.701   61.948   2.7986   58.809   2.6753 3.139549 3.871647 
1 1 1    7    9   39 o   52.190   2.2593  1223.41  102.001  1156.87  128.902  1334.85  166.825   50.462   2.8768   53.918   3.4845 -3.456692 4.518630 
1 1 1    7    9   40 o   37.332   1.7796  628.169   58.483  652.535   89.432  609.964   77.303   37.920   2.6560   36.744   2.3693 1.176445 3.559263 
1 1 1    7   10    0 o  360.494   15.258 58370.25  4864.16   0.0000   0.0000 58370.25  4864.16  360.494   15.258  360.494   15.258 -0.000000 0.000000 
1 1 1    7   10    1 o  240.956   6.2212 25548.70  1261.09 26933.87  2189.09 24860.68  1542.81  245.627   10.037  236.285   7.3535 9.341827 12.44245 
1 1 1    7   10    2 o  371.510   9.7630 62994.54  3007.46 65083.46  3685.15 58828.78  5204.04  381.629   10.875  361.392   16.217 20.23621 19.52598 
1 1 1    7   10    3 o  205.164   5.3607 18722.36  922.572 18670.11  1131.62 18825.92  1593.14  204.845   6.2214  205.483   8.7316 -0.6376190 10.72135 
1 1 1    7   10    4 o  156.791   3.5185 10929.75  489.836 10985.57  691.825 10873.65  693.645  157.193   4.9565  156.389   4.9951 0.8044739 7.036938 
1 1 1    7   10    5 o  306.732   8.3761 43141.63  2118.22 45106.03  2591.47 39187.18  3676.84  317.992   9.1779  295.471   14.014 22.52054 16.75223 
1 1 1    7   10    6 o  192.818   5.2577 16761.44  840.955 17150.14  1027.46 15972.56  1463.72  196.355   5.8930  189.281   8.7090 7.074310 10.51538 
1 1 1    7   10    7 o   23.714   1.5455  249.215   32.469  226.430   44.911  274.164   46.996   22.580   2.2400   24.847   2.1301 -2.266676 3.091081 
1 1 1    7   10    8 o  120.478   3.6355  6684.72  358.432  5840.82  624.153  7099.98  437.825  114.559   6.1359  126.397   3.9010 -11.83769 7.270947 
1 1 1    7   10    9 o  226.750   6.9131 23004.96  1391.81 22752.98  1969.70 23256.24  1966.92  225.499   9.8372  228.001   9.7155 -2.501999 13.82613 
1 1 1    7   10   10 o  173.847   5.3455 13485.70  824.662 12912.33  1163.48 14064.56  1169.04  170.117   7.7024  177.577   7.4141 -7.460251 10.69091 
1 1 1    7   10   11 f   89.374   3.0899  3550.73  245.039  3369.68  342.704  3740.12  350.503   87.042   4.4341   91.706   4.3044 -4.664452 6.179723 
1 1 1    7   10   12 o  157.520   3.4315 11049.23  479.692 10702.55  681.805 11389.04  675.021  155.064   4.9518  159.976   4.7520 -4.911957 6.863094 
1 1 1    7   10   13 o  103.944   2.8815  4739.58  252.443  4601.77  309.292  5014.59  436.926  101.740   3.4237  106.147   4.6357 -4.406303 5.762914 
1 1 1    7   10   14 o  237.010   6.0744 24900.52  1206.37 25973.71  2105.01 24375.67  1472.09  240.432   9.8600  233.588   7.0974 6.843796 12.14875 
1 1 1    7   10   15 o  143.747   4.5788  9231.63  584.362  9392.79  834.362  9076.47  818.687  144.977   6.4814  142.517   6.4694 2.460327 9.157644 
1 1 1    7   10   16 o  174.864   5.4331 13702.87  843.481 14032.02  1201.01 13382.50  1184.88  176.945   7.6440  172.784   7.7230 4.160614 10.86629 
1 1 1    7   10   17 o  287.911   7.7031 37986.52  1845.51 38840.72  2263.41 36292.20  3187.72  293.861   8.6743  281.961   12.732 11.89969 15.40630 
1 1 1    7   10   18 o   65.992   2.7336  1936.15  160.183  1936.15  160.183   0.0000   0.0000   65.992   2.7336  ?   ?       ?      ? 
1 1 1    7   10   19 o  120.968   4.0090  6552.42  429.508  6313.08  623.098  6769.10  592.862  118.826   5.9055  123.111   5.4234 -4.284645 8.018023 
1 1 1    7   10   20 o  126.072   4.1545  7124.71  463.910  6852.79  672.079  7372.17  641.150  123.729   6.1173  128.414   5.6229 -4.684570 8.308977 
1 1 1    7   10   21 o  209.443   4.5113 19655.33  838.427 20645.88  1195.46 18696.43  1176.21  214.669   6.2716  204.218   6.4864 10.45035 9.022573 
1 1 1    7   10   22 o  110.123   3.0501  5215.92  279.805  5950.51  503.643  4887.97  336.516  115.468   4.9122  104.778   3.6170 10.69009 6.100217 
1 1 1    7   10   23 f  257.544   7.2071 30877.86  1527.04 28471.95  2664.67 32054.35  1863.36  248.542   12.074  266.546   7.8730 -18.00345 14.41424 
1 1 1    7   10   24 f   41.017   1.6318  746.079   58.574  760.178   91.278  736.208   76.373   41.340   2.4866   40.694   2.1136 0.6464272 3.263525 
1 1 1    7   10   25 o   71.646   3.0253  2353.41  187.393  1932.03  281.869  2687.17  250.859   65.683   4.8329   77.608   3.6403 -11.92442 6.050520 
1 1 1    7   10   26 o   65.684   1.9682  1938.57  113.535  1797.30  169.922  2052.51  152.596   63.483   3.0144   67.886   2.5315 -4.402458 3.936416 
1 1 1    7   10   27 o   61.239   2.2655  1646.50  112.092  1741.21  209.879  1608.71  132.585   62.384   3.7889   60.095   2.4847 2.288635 4.530951 
1 1 1    7   10   28 o   70.703   2.4015  2189.51  138.519  2357.09  256.008  2120.14  164.712   72.472   3.9783   68.933   2.6910 3.538445 4.802943 
1 1 1    7   10   29 o  105.683   3.1600  5097.84  282.917  5246.05  354.057  4836.04  470.559  108.103   3.6885  103.262   5.1320 4.840607 6.320018 
1 1 1    7   10   30 o   90.374   2.8207  3687.90  217.913  3710.98  274.049  3648.21  359.354   90.941   3.3938   89.807   4.5064 1.133842 5.641382 
1 1 1    7   10   31 o   37.690   1.6859  643.143   55.210  586.892   85.271  683.746   72.446   36.225   2.6510   39.155   2.0837 -2.929638 3.371878 
1 1 1    7   10   32 o   31.634   2.0388  428.831   55.936  357.338   70.537  549.967   91.817   28.244   2.8126   35.024   2.9524 -6.779524 4.077629 
1 1 1    7   10   33 o   45.338   3.3537  924.898  135.012   0.0000   0.0000  924.898  135.012  ?   ?    45.338   3.3537      ?      ? 
1 1 1    7   10   34 o   53.327   2.2156  1284.29  101.506  1294.27  128.606  1267.81  165.307   53.702   2.6970   52.952   3.5158 0.7501717 4.431127 
1 1 1    7   10   35 o   44.662   1.7791  901.151   69.522  851.819  106.171  938.182   91.986   43.541   2.7461   45.783   2.2628 -2.241398 3.558270 
1 1 1    7   10   36 o   11.025   2.3594   57.707   25.216   33.237   45.087   68.845   30.418   9.9240   3.7460   12.126   2.8697 -2.202497 4.718856 
1 1 1    7   10   37 o   30.504   1.7439  415.114   46.400  435.079   73.519  401.896   59.819   31.077   2.6643   29.931   2.2508 1.146490 3.487744 
1 1 1    7   10   38 o   14.667   2.7234  104.177   36.766   74.337   53.653  130.592   50.480   12.766   4.1407   16.569   3.5387 -3.803248 5.446787 
1 1 1    7   10   39 o   75.605   2.7107  2670.13  172.939  2717.66  215.144  2583.34  290.720   77.092   3.1429   74.118   4.4174 2.973785 5.421402 
1 1 1    7   10   40 o   28.940   2.2433  362.012   50.839  432.621  102.538  338.997   58.541   30.506   3.7854   27.373   2.4085 3.133228 4.486688 
1 1 1    7   11    1 o  387.007   9.8522 66349.59  3211.65 69938.82  5557.24 64549.64  3935.41  394.147   15.879  379.867   11.667 14.27994 19.70433 
1 1 1    7   11    2 o  274.859   5.8188 33667.14  1420.08 33327.99  2008.04 34006.46  2008.54  273.469   8.2695  276.249   8.1883 -2.779663 11.63758 
1 1 1    7   11    3 o  320.784   6.7784 45920.43  1930.38 44892.64  2729.61 46948.76  2730.33  317.175   9.6921  324.393   9.4789 -7.218140 13.55677 
1 1 1    7   11    4 o  216.102   6.6528 20783.98  1276.59 20783.98  1276.59   0.0000   0.0000  216.102   6.6528  ?   ?       ?      ? 
1 1 1    7   11    5 o   60.073   2.5481  1602.78  135.920  1602.78  135.920   0.0000   0.0000   60.073   2.5481  ?   ?       ?      ? 
1 1 1    7   11    6 o  293.541   6.2249 38454.46  1622.49 38210.70  2293.87 38698.51  2295.24  292.606   8.8288  294.477   8.7779 -1.870636 12.44986 
1 1 1    7   11    7 o  365.905   7.8248 60110.79  2536.43 55436.47  3586.53 64787.83  3587.57  351.515   11.491  380.296   10.624 -28.78091 15.64954 
1 1 1    7   11    8 o  193.095   5.1225 16664.00  826.148 16738.46  1010.90 16514.27  1433.54  193.890   5.8718  192.300   8.3955 1.590683 10.24508 
1 1 1    7   11    9 o  204.851   8.8321 18756.26  1606.51   0.0000   0.0000 18756.26  1606.51  ?   ?   204.851   8.8321      ?      ? 
1 1 1    7   11   10 o   44.402   3.1832  876.176  125.505   0.0000   0.0000  876.176  125.505  ?   ?    44.402   3.1832      ?      ? 
1 1 1    7   11   11 o  225.926   5.7744 22406.12  1102.16 21516.24  1351.13 24175.95  1905.44  219.572   6.9300  232.280   9.2384 -12.70801 11.54877 
1 1 1    7   11   12 o   30.197   2.2880  405.711   60.927  401.993   91.482  408.675   81.676   30.070   3.4262   30.324   3.0334 -0.2533264 4.576057 
1 1 1    7   11   13 o  178.673   4.7401 14166.38  711.603 13984.95  872.324 14527.27  1230.30  177.134   5.5461  180.211   7.6886 -3.077286 9.480167 
1 1 1    7   11   14 o  264.067   8.0004 31753.09  1858.00 26741.93  2622.42 36804.05  2632.82  242.621   12.173  285.514   10.385 -42.89253 16.00079 
1 1 1    7   11   15 o  226.842   9.8723 23205.71  1988.50 23205.71  1988.50   0.0000   0.0000  226.842   9.8723  ?   ?       ?      ? 
1 1 1    7   11   16 o   70.078   2.8008  2184.91  174.181  2222.07  251.415  2150.62  241.540   70.648   4.0078   69.507   3.9136 1.140594 5.601658 
1 1 1    7   11   17 o   90.795   3.2725  3667.28  263.829  3667.28  263.829   0.0000   0.0000   90.795   3.2725  ?   ?       ?      ? 
1 1 1    7   11   18 o   76.833   2.4790  2707.22  160.811  2923.88  203.427  2346.27  262.571   81.089   2.8253   72.578   4.0743 8.511063 4.958075 
1 1 1    7   11   19 o   84.701   2.3106  3245.52  170.854  2681.53  248.917  3747.95  234.937   77.606   3.6122   91.796   2.8823 -14.19043 4.621260 
1 1 1    7   11   20 o   93.235   2.2969  3861.64  189.933  4013.48  276.922  3726.76  260.997   94.960   3.2842   91.510   3.2120 3.449821 4.593822 
1 1 1    7   11   21 o  229.704   5.6760 23006.47  1100.58 26140.84  1924.94 21484.25  1341.46  240.551   9.0120  218.857   6.9029 21.69456 11.35197 
1 1 1    7   11   22 f   87.607   2.9493  3534.50  206.971  3155.24  376.252  3699.06  247.838   84.040   5.0420   91.174   3.0614 -7.133232 5.898635 
1 1 1    7   11   23 f   70.077   1.9839  2185.83  122.830  2179.02  182.926  2191.42  165.757   69.970   2.9443   70.185   2.6598 -0.2149734 3.967774 
1 1 1    7   11   24 o  203.139   6.2356 18567.86  1124.75   0.0000   0.0000 18567.86  1124.75  ?   ?   203.139   6.2356      ?      ? 
1 1 1    7   11   25 o   60.627   2.5026  1615.86  133.662  1854.48  205.110  1439.74  176.215   64.455   3.5838   56.799   3.4939 7.655441 5.005131 
1 1 1    7   11   26 o   37.408   2.0806  622.695   69.110   0.0000   0.0000  622.695   69.110  ?   ?    37.408   2.0806      ?      ? 
1 1 1    7   11   27 o   72.776   2.0566  2371.54  132.000  2284.52  196.432  2443.19  178.243   71.531   3.0927   74.021   2.7119 -2.490631 4.113268 
1 1 1    7   11   28 o   77.296   2.5349  2712.24  167.849  2816.78  213.557  2543.30  271.482   79.376   3.0300   75.217   4.0648 4.159546 5.069870 
1 1 1    7   11   29 o   95.948   2.9330  4182.69  239.828  4273.69  301.669  4026.38  395.361   97.590   3.4813   94.305   4.7214 3.284988 5.866096 
1 1 1    7   11   30 o   56.765   1.7690  1433.54   88.939  1517.34  131.602  1363.10  120.665   58.280   2.5431   55.249   2.4596 3.030586 3.537935 
1 1 1    7   11   31 o   46.617   1.6598  984.798   67.601  867.341  101.161  1079.57   90.868   44.039   2.5869   49.196   2.0802 -5.156410 3.319557 
1 1 1    7   11   32 o   49.658   2.6557  1131.56  115.075  966.949  170.512  1269.24  155.943   46.194   4.1570   53.122   3.3060 -6.928200 5.311383 
1 1 1    7   11   33 o   25.534   1.9933  288.615   39.990  284.121   46.563  301.246   78.066   25.223   2.0790   25.845   3.4017 -0.6223888 3.986694 
1 1 1    7   11   34 o   55.310   2.1613  1387.50   98.192  1350.44  174.768  1404.59  118.698   54.615   3.6038   56.005   2.3869 -1.389568 4.322587 
1 1 1    7   11   35 o   52.928   1.8584  1263.71   86.529  1212.94  130.049  1304.05  115.908   51.924   2.8207   53.932   2.4204 -2.008499 3.716793 
1 1 1    7   11   36 o   32.789   1.7773  490.724   50.445  443.957   78.490  523.636   65.846   31.387   2.8163   34.190   2.1689 -2.803839 3.554678 
1 1 1    7   11   37 o   66.638   2.4186  1980.93  139.313  1840.47  175.331  2221.47  229.445   63.665   3.1015   69.611   3.7121 -5.945740 4.837243 
1 1 1    7   11   38 o   60.400   2.8493  1697.53  152.024  1638.52  224.105  1747.83  206.912   59.273   4.2581   61.528   3.7873 -2.254742 5.698669 
1 1 1    7   11   39 o   29.754   2.3750  419.087   53.677  381.827  105.871  431.980   62.275   28.562   4.1745   30.946   2.2663 -2.384455 4.749990 
1 1 1    7   11   40 o   10.169   2.7854   14.393   27.234   80.588   71.609   3.1999   29.447   13.553   4.7804   6.7849   2.8603 6.768451 5.570753 
1 1 1    7   12    0 o  180.019   5.5775 14507.90  885.827 15656.81  1260.19 13385.74  1245.43  187.157   7.6117  172.882   8.1544 -0.000000 0.000000 
1 1 1    7   12    1 o  259.113   7.8552 30057.41  1806.66 30857.42  2548.08 29248.63  2562.00  262.615   10.927  255.612   11.288 7.003738 15.71049 
1 1 1    7   12    2 o  555.581   14.462 140801.91  6717.60 140536.80  8225.85 141332.91 11639.48  557.408   16.620  553.755   23.672 3.653687 28.92346 
1 1 1    7   12    3 o  243.717   6.1474 25855.79  1266.66 24463.56  1549.64 28658.59  2198.74  234.258   7.4499  253.176   9.7806 -18.91798 12.29476 
1 1 1    7   12    4 o  187.182   5.1792 15945.38  800.822 16552.90  978.987 14716.72  1392.24  192.838   5.7174  181.526   8.6376 11.31270 10.35840 
1 1 1    7   12    5 o  183.849   4.7162 14637.29  736.033 13701.54  903.088 16488.62  1270.26  175.428   5.7976  192.270   7.4404 -16.84271 9.432446 
1 1 1    7   12    6 o  235.144   6.2416 24944.96  1223.46 25415.97  1500.17 24009.44  2114.21  238.763   7.0760  231.525   10.284 7.237915 12.48328 
1 1 1    7   12    7 o  164.358   3.6382 12022.85  530.844 11762.75  751.759 12281.53  749.698  162.580   5.2075  166.136   5.0820 -3.555756 7.276324 
1 1 1    7   12    8 o  215.359   5.7746 20974.86  1034.51 19984.16  1790.05 21471.70  1267.64  211.246   9.5431  219.473   6.5047 -8.227295 11.54916 
1 1 1    7   12    9 o  122.483   3.9952  6690.12  433.814  7121.17  613.190  6258.19  613.822  126.451   5.4612  118.516   5.8329 7.935265 7.990436 
1 1 1    7   12   10 o  279.224   8.4073 35179.05  2082.68 36949.09  2952.87 33426.91  2937.90  286.316   11.615  272.132   12.158 14.18344 16.81454 
1 1 1    7   12   11 o  138.689   6.2499  8578.64  769.660   0.0000   0.0000  8578.64  769.660  ?   ?   138.689   6.2499      ?      ? 
1 1 1    7   12   12 o  104.068   3.1463  4924.81  271.964  5132.51  334.455  4519.44  467.254  107.429   3.5062  100.706   5.2253 6.723358 6.292617 
1 1 1    7   12   13 o  150.452   4.0216 10010.93  509.730  9820.37  625.676 10387.02  878.993  148.460   4.7463  152.445   6.4936 -3.985672 8.043283 
1 1 1    7   12   14 o  107.436   3.1852  5253.73  283.929  5476.79  348.873  4816.20  488.622  110.954   3.5411  103.917   5.2954 7.036957 6.370323 
1 1 1    7   12   15 o  143.749   3.8504  9105.85  466.659  8863.09  572.326  9587.38  806.062  141.036   4.5701  146.463   6.1980 -5.427567 7.700771 
1 1 1    7   12   16 o  191.599   6.2754 16845.90  1037.19 12344.26  1468.83 21322.78  1464.79  165.208   10.013  217.990   7.5675 -52.78203 12.55083 
1 1 1    7   12   17 o  115.646   3.2411  5942.90  318.955  5895.56  397.122  6028.94  535.380  115.066   3.8868  116.227   5.1877 -1.160904 6.482212 
1 1 1    7   12   18 f  126.906   2.9104  7173.11  327.857  7322.19  470.826  7032.77  456.812  128.184   4.1366  125.629   4.0951 2.554207 5.820741 
1 1 1    7   12   19 o  121.427   3.6027  6683.79  359.488  6319.36  635.119  6855.59  436.064  118.813   6.0201  124.041   3.9591 -5.228409 7.205312 
1 1 1    7   12   20 o  126.082   3.4352  6894.09  362.677  7690.13  643.186  6523.00  439.151  131.173   5.5221  120.991   4.0877 10.18198 6.870442 
1 1 1    7   12   21 o   63.475   2.5496  1791.53  143.701   0.0000   0.0000  1791.53  143.701  ?   ?    63.475   2.5496      ?      ? 
1 1 1    7   12   22 o   96.217   3.0515  4188.24  238.759  3988.60  430.672  4276.83  286.881   94.435   5.1360   97.999   3.2968 -3.564148 6.103088 
1 1 1    7   12   23 o   70.060   2.6788  2312.07  147.298  1918.68  270.877  2477.23  175.517   65.508   4.6568   74.612   2.6492 -9.103882 5.357660 
1 1 1    7   12   24 o  149.062   4.1107  9894.51  509.639 10279.15  901.102  9713.62  617.970  150.844   6.7276  147.280   4.7254 3.564178 8.221324 
1 1 1    7   12   25 o   37.972   1.6674  664.470   53.146  566.775   87.397  721.792   66.945   35.659   2.7602   40.284   1.8715 -4.624855 3.334848 
1 1 1    7   12   26 o   61.466   2.6117  1688.03  141.039  1703.63  216.099  1676.46  186.154   61.681   3.9456   61.252   3.4227 0.4290848 5.223309 
1 1 1    7   12   27 o   57.080   2.1640  1481.91  106.656  1585.10  138.681  1332.50  166.867   59.606   2.6202   54.554   3.4448 5.052086 4.328055 
1 1 1    7   12   28 o   68.698   2.3482  2092.35  140.477  2006.68  180.123  2225.35  224.436   66.974   3.0288   70.422   3.5892 -3.447083 4.696433 
1 1 1    7   12   29 o   48.069   1.7902  1049.07   74.771  934.042  114.475  1134.66   98.743   45.698   2.8212   50.440   2.2047 -4.741581 3.580446 
1 1 1    7   12   30 o   50.787   2.2662  1175.71   90.563  1117.61  172.225  1197.92  106.471   49.777   3.8966   51.798   2.3149 -2.021576 4.532345 
1 1 1    7   12   31 o   50.362   2.1148  1093.60   85.843  1242.67  163.893  1037.24  100.772   52.540   3.5130   48.184   2.3553 4.356075 4.229517 
1 1 1    7   12   32 f   37.575   1.9861  612.445   62.165  577.047   74.845  691.193  111.631   35.934   2.3457   39.217   3.2057 -3.282913 3.972270 
1 1 1    7   12   33 o   73.243   2.5285  2345.71  159.417  2119.30  198.555  2756.41  267.419   68.551   3.2620   77.935   3.8643 -9.383896 5.057025 
1 1 1    7   12   34 o   26.847   2.3147  316.657   46.445  341.885   98.344  309.415   52.692   27.400   4.0421   26.294   2.2568 1.106033 4.629443 
1 1 1    7   12   35 o   63.458   2.0202  1828.59  112.621  1679.34  167.588  1951.51  152.080   61.000   3.0940   65.916   2.5984 -4.915771 4.040363 
1 1 1    7   12   36 o   58.138   2.7137  1545.02  139.085  1546.84  209.490  1543.58  185.993   58.067   4.0630   58.209   3.5985 -0.1413383 5.427441 
1 1 1    7   12   37 o   14.098   2.2050  102.894   26.535  125.686   32.614   58.268   45.636   16.716   2.1973   11.479   3.8235 5.236667 4.409940 
1 1 1    7   12   38 o   30.412   1.6080  416.807   43.421  417.829   61.217  415.771   61.599   30.452   2.2640   30.373   2.2841 0.7906342E-01 3.216006 
1 1 1    7   12   39 o   16.501   2.9489  132.624   37.397  114.874   85.877  136.778   41.543   15.649   5.2454   17.352   2.6962 -1.703641 5.897773 
1 1 1    7   13    0 o  300.584   9.0959 40610.63  2417.49 40270.21  3424.52 40948.80  3413.19  299.299   12.941  301.868   12.786 -0.000000 0.000000 
1 1 1    7   13    1 o  228.961   6.0266 23505.61  1151.25 23681.32  1408.50 23151.92  1998.28  230.496   6.8819  227.426   9.8954 3.070923 12.05316 
1 1 1    7   13    2 o  238.342   7.2563 25447.00  1535.52 25753.15  2165.53 25137.41  2177.63  239.803   10.170  236.882   10.353 2.921204 14.51261 
1 1 1    7   13    3 o  259.128   5.5014 29974.56  1265.26 28947.67  1789.56 31000.97  1789.14  254.666   7.9139  263.590   7.6441 -8.924164 11.00284 
1 1 1    7   13    4 o  313.470   6.6442 44012.29  1846.42 41168.43  2611.60 46854.52  2610.85  303.255   9.6987  323.685   9.0840 -20.42908 13.28846 
1 1 1    7   13    5 o  127.095   3.6117  7262.17  383.615  7411.94  471.629  6969.36  659.442  129.106   4.1141  125.085   5.9373 4.020798 7.223339 
1 1 1    7   13    6 o  243.018   6.2713 26132.94  1282.32 27338.49  2220.58 25529.77  1570.69  246.889   10.129  239.147   7.3967 7.741486 12.54250 
1 1 1    7   13    7 o   30.028   2.1950  405.868   57.673  474.782   80.434  332.947   82.739   32.688   2.7712   27.368   3.4047 5.320349 4.389943 
1 1 1    7   13    8 o   68.697   2.7205  2100.87  165.709  1974.06  234.560  2227.23  234.137   66.622   3.9651   70.773   3.7258 -4.150635 5.440907 
1 1 1    7   13    9 o  123.525   3.5156  6841.08  363.665  6939.23  447.267  6649.62  624.692  124.902   4.0329  122.148   5.7596 2.753906 7.031181 
1 1 1    7   13   10 o  151.815   4.1904 10371.68  531.450 10561.33  652.803  9998.96  915.159  154.011   4.7736  149.619   6.8885 4.391251 8.380840 
1 1 1    7   13   11 o  262.790   11.312 31259.45  2639.62 31259.45  2639.62   0.0000   0.0000  262.790   11.312  ?   ?       ?      ? 
1 1 1    7   13   12 o  235.042   10.225 24937.57  2133.93 24937.57  2133.93   0.0000   0.0000  235.042   10.225  ?   ?       ?      ? 
1 1 1    7   13   13 o  137.531   4.4439  8451.39  542.605  8510.72  775.091  8394.37  759.854  137.998   6.3255  137.063   6.2434 0.9349670 8.887759 
1 1 1    7   13   14 o  203.316   6.2086 18478.47  1120.85 18478.47  1120.85   0.0000   0.0000  203.316   6.2086  ?   ?       ?      ? 
1 1 1    7   13   15 o  112.273   3.7230  5610.87  371.153  5610.87  371.153   0.0000   0.0000  112.273   3.7230  ?   ?       ?      ? 
1 1 1    7   13   16 o   22.696   1.7342  232.386   33.979  245.301   43.951  213.197   53.574   23.495   2.1067   21.897   2.7554 1.598223 3.468454 
1 1 1    7   13   17 o   59.057   2.5710  1564.80  132.745  1479.28  203.368  1628.29  175.220   57.623   3.9747   60.490   3.2622 -2.866802 5.141999 
1 1 1    7   13   18 o   26.650   1.6205  317.323   37.427  307.980   59.372  323.484   48.213   26.319   2.5406   26.980   2.0125 -0.6617374 3.241089 
1 1 1    7   13   19 f  226.813   6.9102 23080.30  1391.68   0.0000   0.0000 23080.30  1391.68  ?   ?   226.813   6.9102      ?      ? 
1 1 1    7   13   20 o  151.890   4.7837 10296.66  645.181   0.0000   0.0000 10296.66  645.181  ?   ?   151.890   4.7837      ?      ? 
1 1 1    7   13   21 o  224.626   7.3118 23170.12  1449.25 20508.80  2066.78 25744.49  2032.74  211.447   11.008  237.805   9.6267 -26.35791 14.62356 
1 1 1    7   13   22 f   51.423   1.6886  1177.15   76.833  1162.84  113.134  1189.40  104.676   51.128   2.4920   51.717   2.2794 -0.5886421 3.377254 
1 1 1    7   13   23 o   17.840   2.1994  168.194   30.071   89.406   51.273  209.506   37.127   13.972   3.9546   21.708   1.9261 -7.736421 4.398715 
1 1 1    7   13   24 o   89.110   2.7596  3580.32  211.470  3672.06  269.526  3433.41  341.079   90.695   3.3468   87.525   4.3887 3.169334 5.519236 
1 1 1    7   13   25 f   80.223   2.1206  2863.29  150.693  2977.46  222.527  2766.58  204.798   81.687   3.0679   78.759   2.9285 2.928230 4.241252 
1 1 1    7   13   26 o   83.934   2.6440  3180.81  190.337  3255.05  241.524  3059.14  309.197   85.341   3.1873   82.527   4.2194 2.813538 5.287911 
1 1 1    7   13   27 o   80.915   3.2394  3007.58  228.300  2572.92  340.779  3361.51  307.508   75.361   5.0926   86.470   4.0051 -11.10897 6.478840 
1 1 1    7   13   28 o   26.586   1.9363  353.973   40.510  205.990   64.826  448.788   51.890   21.428   3.4071   31.745   1.8408 -10.31745 3.872597 
1 1 1    7   13   29 o   23.063   1.7298  241.279   34.183  222.361   54.992  253.192   43.637   22.295   2.7778   23.831   2.0622 -1.535700 3.459602 
1 1 1    7   13   30 o   71.067   2.6605  2345.48  149.878  2119.50  277.533  2438.51  178.079   68.319   4.5750   73.815   2.7170 -5.496017 5.320911 
1 1 1    7   13   31 o   48.335   2.0628  1022.69   85.008  962.890  104.999  1136.44  144.822   46.391   2.5490   50.279   3.2439 -3.888008 4.125535 
1 1 1    7   13   32 o   73.284   2.5998  2458.54  161.021  2531.35  201.019  2328.18  268.983   75.037   3.0170   71.532   4.2349 3.505402 5.199663 
1 1 1    7   13   33 o   88.426   2.9149  3641.71  216.324  3836.34  270.092  3293.49  361.283   92.197   3.2992   84.655   4.8063 7.541885 5.829706 
1 1 1    7   13   34 o   25.051   2.1653  265.555   36.822  311.025   90.375  256.504   40.321   26.138   3.8940   23.964   1.8949 2.173464 4.330533 
1 1 1    7   13   35 o   31.298   2.5002  456.667   66.267  402.439  107.730  489.674   84.049   29.641   4.0931   32.954   2.8723 -3.313137 5.000406 
1 1 1    7   13   36 o   45.318   2.1046  911.157   83.508  820.687  107.716  1047.45  132.209   42.595   2.8480   48.040   3.0994 -5.444458 4.209164 
1 1 1    7   13   37 o   40.445   1.8719  762.172   65.113  619.165   98.843  871.807   86.545   36.877   3.0186   44.012   2.2145 -7.134888 3.743779 
1 1 1    7   13   38 o   15.028   2.9981   86.524   33.720  154.001   82.091   72.828   36.985   17.674   5.0044   12.381   3.3030 5.292371 5.996136 
1 1 1    7   13   39 o   37.721   2.4459  630.394   69.613  709.989  146.284  607.092   79.150   38.828   4.2429   36.614   2.4345 2.213867 4.891756 
1 1 1    7   14    1 o  353.063   9.1590 56085.37  2708.36 55682.70  3315.70 56892.69  4694.85  352.141   10.604  353.985   14.937 -1.844055 18.31800 
1 1 1    7   14    2 o   73.576   2.7395  2538.88  162.856  2768.23  198.802  2070.98  283.956   78.930   2.8366   68.221   4.6876 10.70919 5.479001 
1 1 1    7   14    3 o  149.337   4.0356  9816.99  507.718 10308.05  878.024  9570.31  622.312  152.032   6.5041  146.642   4.7793 5.390320 8.071221 
1 1 1    7   14    4 o  162.194   4.7972 12346.25  631.644 10139.79  1093.72 13450.44  773.715  150.572   8.1805  173.816   5.0131 -23.24489 9.594339 
1 1 1    7   14    5 o  177.637   4.7533 14020.12  707.898 14265.21  1227.11 13897.87  866.643  178.650   7.7356  176.624   5.5259 2.025284 9.506621 
1 1 1    7   14    6 o  158.837   4.2372 11087.83  566.497 11744.80  983.304 10761.44  693.075  162.211   6.8269  155.463   5.0207 6.748245 8.474314 
1 1 1    7   14    7 o  170.388   4.6093 12969.09  658.592 12999.97  808.690 12908.27  1134.89  170.830   5.3313  169.945   7.5207 0.8852234 9.218680 
1 1 1    7   14    8 o  183.253   5.0002 15213.34  762.933 15627.11  936.584 14397.27  1315.32  187.225   5.6338  179.281   8.2625 7.943832 10.00043 
1 1 1    7   14    9 o   99.405   2.9784  4396.50  249.337  4391.38  307.223  4406.36  426.776   99.363   3.4821   99.448   4.8330 -0.8475494E-01 5.956798 
1 1 1    7   14   10 o  267.789   6.9735 32055.70  1570.46 31481.03  1925.57 33197.33  2714.04  264.871   8.1873  270.706   11.291 -5.834534 13.94701 
1 1 1    7   14   11 o  155.807   4.9388 10820.51  683.278 10820.51  683.278   0.0000   0.0000  155.807   4.9388  ?   ?       ?      ? 
1 1 1    7   14   12 o   54.311   2.1189  1293.43   97.865  1250.79  121.051  1373.88  166.283   53.048   2.5699   55.574   3.3697 -2.526287 4.237803 
1 1 1    7   14   14 o   66.529   4.0067  1970.99  236.691  1970.99  236.691   0.0000   0.0000   66.529   4.0067  ?   ?       ?      ? 
1 1 1    7   14   15 o  124.380   3.4543  6781.64  363.871  6517.57  447.343  7297.98  625.530  120.947   4.1654  127.814   5.5117 -6.866653 6.908668 
1 1 1    7   14   16 o   76.374   2.4022  2574.46  157.714  2511.84  198.338  2682.15  260.092   75.145   2.9725   77.604   3.7745 -2.459778 4.804422 
1 1 1    7   14   17 o  113.841   2.7252  5808.58  273.654  5137.74  392.050  6445.97  382.150  107.365   4.1124  120.317   3.5770 -12.95184 5.450389 
1 1 1    7   14   18 o   44.097   2.3177  865.607   88.396  622.942  120.600  1147.34  129.945   37.404   3.6311   50.789   2.8814 -13.38527 4.635468 
1 1 1    7   14   19 o   13.446   2.6000   83.135   29.920   0.0000   0.0000   83.135   29.920  ?   ?    13.446   2.6000      ?      ? 
1 1 1    7   14   20 o  157.589   4.1858 10917.32  551.915 11765.68  972.999 10514.88  670.159  161.787   6.7730  153.392   4.9203 8.395218 8.371572 
1 1 1    7   14   21 o  152.455   3.4136 10388.48  461.997 10611.11  662.109 10177.23  644.954  154.044   4.8406  150.867   4.8145 3.176453 6.827205 
1 1 1    7   14   22 o  148.238   3.2928  9826.82  432.663 10653.21  620.944  9046.99  603.198  154.322   4.5315  142.154   4.7788 12.16862 6.585655 
1 1 1    7   14   23 o   41.983   1.5887  786.534   59.026  752.438   85.913  817.017   81.234   41.114   2.3533   42.852   2.1349 -1.737858 3.177414 
1 1 1    7   14   24 o   20.768   1.7867  195.632   31.280  180.561   52.248  204.051   39.052   20.121   2.9243   21.414   2.0538 -1.293310 3.573481 
1 1 1    7   14   25 o  110.808   3.7843  5551.35  371.418  5456.00  541.981  5635.78  510.004  109.836   5.5572  111.780   5.1384 -1.943520 7.568693 
1 1 1    7   14   26 o   10.108   2.1829   38.801   20.196   67.071   37.574   27.316   23.950   12.069   3.3746   8.1458   2.7699 3.923542 4.365777 
1 1 1    7   14   27 o   57.879   2.7364  1546.04  136.465  1300.39  209.325  1727.62  179.968   53.667   4.3926   62.090   3.2643 -8.422894 5.472720 
1 1 1    7   14   28 o   29.117   1.4465  384.116   36.563  343.623   56.235  413.769   48.123   27.752   2.2821   30.483   1.7779 -2.730642 2.892908 
1 1 1    7   14   29 o   57.753   2.4361  1545.48  110.356  1400.23  208.060  1602.34  130.177   55.626   4.2124   59.881   2.4483 -4.255466 4.872176 
1 1 1    7   14   30 o   68.767   2.0289  2132.54  122.855  2002.09  182.496  2240.66  166.141   66.783   3.0775   70.752   2.6446 -3.968735 4.057703 
1 1 1    7   14   31 o   48.072   2.0716  1022.43   84.234  990.733  103.608  1084.23  144.669   47.060   2.4795   49.083   3.3194 -2.023487 4.143184 
1 1 1    7   14   32 o   54.381   2.6681  1335.99  128.206  1390.39  192.469  1292.61  171.893   55.327   3.9177   53.434   3.6229 1.893688 5.336105 
1 1 1    7   14   33 o   61.190   2.4118  1700.11  118.685  1676.72  219.736  1709.75  141.026   60.650   4.0802   61.730   2.5729 -1.079674 4.823659 
1 1 1    7   14   34 f   6.0855   1.1068   22.742   7.5012 -73.2082   27.434   30.495   7.7983   3.8914   1.9428   8.2796   1.0607 -4.388131 2.213523 
1 1 1    7   14   35 o   28.437   2.4833  367.710   60.532  369.293   99.481  366.780   76.278   28.394   3.9457   28.480   3.0163 -0.8572006E-01 4.966573 
1 1 1    7   14   36 o   19.078   2.1869  170.188   34.386  161.639   57.137  175.043   43.057   18.462   3.6148   19.693   2.4623 -1.231201 4.373707 
1 1 1    7   14   37 o   15.766   2.6326  128.458   25.844   90.628   76.614  133.316   27.453   14.285   4.9506   17.248   1.7925 -2.963645 5.265149 
1 1 1    7   14   38 o   7.6743   2.4120 -11.3362   24.589   12.606   60.510 -16.0717   26.911   9.8421   4.1220   5.5064   2.5062 4.335726 4.824093 
1 1 1    7   15    0 o   23.143   2.8334  265.007   50.065  195.175   71.359  332.703   70.259   19.425   4.7780   26.862   3.0468 -0.000000 0.000000 
1 1 1    7   15    1 o   78.909   3.0082  2772.56  209.890  3108.05  300.216  2451.79  293.556   83.590   4.0448   74.227   4.4539 9.362534 6.016447 
1 1 1    7   15    2 o   10.542   2.3087   50.347   19.863   27.872   52.677   54.072   21.446   10.258   4.0028   10.827   2.3016 -0.5696535 4.617329 
1 1 1    7   15    3 f  141.227   4.5444  8899.47  569.780  9100.71  806.590  8699.02  804.994  142.828   6.3599  139.626   6.4929 3.201828 9.088831 
1 1 1    7   15    4 o   95.911   3.3774  4095.78  287.612  4075.78  408.515  4115.43  404.998   95.677   4.8086   96.145   4.7440 -0.4679260 6.754799 
1 1 1    7   15    5 o  143.549   3.7866  8871.33  460.492 10212.66  801.375  8210.09  562.662  151.309   5.9647  135.790   4.6666 15.51897 7.573258 
1 1 1    7   15    6 o  225.969   6.2155 23584.04  1157.65 24846.52  1419.73 21079.32  1999.73  235.768   6.7817  216.170   10.418 19.59767 12.43098 
1 1 1    7   15    7 o  185.306   5.0845 15621.47  782.976 16120.98  960.874 14634.37  1350.75  190.067   5.6934  180.545   8.4257 9.522766 10.16894 
1 1 1    7   15    8 o  125.347   4.1401  6994.81  460.800  6994.81  460.800   0.0000   0.0000  125.347   4.1401  ?   ?       ?      ? 
1 1 1    7   15    9 o  155.436   4.3215 10923.14  560.356 11189.87  688.594 10400.22  964.154  158.449   4.8943  152.424   7.1237 6.024490 8.643015 
1 1 1    7   15   10 o  147.112   4.1799  9888.72  509.937 10333.97  626.872  9017.75  876.760  152.288   4.6358  141.936   6.9567 10.35127 8.359805 
1 1 1    7   15   11 o  188.407   5.8480 15954.31  978.247 16261.61  1387.54 15650.60  1379.40  190.226   8.2146  186.588   8.3257 3.638611 11.69607 
1 1 1    7   15   12 o  190.133   8.3806 16260.81  1414.87 16260.81  1414.87   0.0000   0.0000  190.133   8.3806  ?   ?       ?      ? 
1 1 1    7   15   13 f  195.526   6.0374 17092.82  1048.20 17092.82  1048.20   0.0000   0.0000  195.526   6.0374  ?   ?       ?      ? 
1 1 1    7   15   14 o  103.713   5.0627  4801.69  466.229  4801.69  466.229   0.0000   0.0000  103.713   5.0627  ?   ?       ?      ? 
1 1 1    7   15   15 o   78.886   3.0380  2779.12  212.364  2671.88  306.414  2878.25  294.593   77.406   4.4581   80.365   4.1283 -2.958855 6.075925 
1 1 1    7   15   16 o  108.741   3.7063  5279.74  357.608  5568.12  512.425  5005.94  499.300  111.643   5.1691  105.839   5.3129 5.804306 7.412565 
1 1 1    7   15   17 o   43.605   1.5713  846.310   60.445  725.668   84.372  973.512   86.636   40.405   2.3517   46.805   2.0846 -6.399975 3.142627 
1 1 1    7   15   18 o   75.460   1.8485  2486.74  122.739  2153.37  161.574  2941.57  188.731   69.588   2.6149   81.332   2.6133 -11.74461 3.696916 
1 1 1    7   15   19 o  113.052   2.4092  5579.95  239.310  4909.69  312.322  6532.99  372.426  104.998   3.3499  121.106   3.4633 -16.10757 4.818344 
1 1 1    7   15   20 o  105.612   3.4262  4970.68  316.716  6199.36  464.936  3906.88  432.617  117.808   4.4446   93.416   5.2155 24.39218 6.852432 
1 1 1    7   15   21 o   82.551   2.9568  3166.61  192.876  2771.34  356.333  3330.41  229.385   78.633   5.1035   86.469   2.9876 -7.836319 5.913614 
1 1 1    7   15   22 o  162.733   3.5821 11888.96  517.448 12303.67  740.466 11493.15  723.397  165.515   5.0383  159.951   5.0934 5.564758 7.164261 
1 1 1    7   15   23 o   85.646   2.2280  3270.42  169.139  3326.62  247.500  3221.18  231.680   86.325   3.2289   84.968   3.0708 1.356888 4.455947 
1 1 1    7   15   24 o  107.388   4.0156  5321.79  374.533  4260.42  546.250  6263.40  514.512   96.827   6.3535  117.949   4.9127 -21.12157 8.031236 
1 1 1    7   15   25 o   62.996   1.8600  1759.00  103.662  1916.77  154.872  1630.95  139.525   65.534   2.6615   60.458   2.5990 5.075787 3.720020 
1 1 1    7   15   26 o   21.678   1.1685  209.473   22.455  199.072   32.120  219.416   31.404   21.149   1.7104   22.207   1.5926 -1.058043 2.337081 
1 1 1    7   15   27 o   29.284   2.3701  399.961   57.771  336.655   96.095  435.792   72.295   27.337   3.9588   31.231   2.6070 -3.893921 4.740114 
1 1 1    7   15   28 o   70.329   2.5376  2231.53  143.448  2211.78  266.358  2239.59  170.247   69.907   4.2910   70.751   2.7100 -0.8442688 5.075119 
1 1 1    7   15   29 o   29.460   1.6717  389.238   42.802  380.183   67.437  395.347   55.389   29.152   2.6052   29.768   2.0955 -0.6154137 3.343386 
1 1 1    7   15   30 o   35.161   2.5636  549.979   79.065  603.839  123.789  512.867  102.756   36.567   3.8125   33.754   3.4284 2.812313 5.127299 
1 1 1    7   15   31 o   64.127   2.6859  1863.12  151.966  2152.27  219.331  1596.15  210.751   68.984   3.5807   59.271   4.0045 9.713261 5.371892 
1 1 1    7   15   32 o   36.672   2.1555  605.141   68.708  603.379   88.528  607.810  108.957   36.658   2.7198   36.686   3.3448 -0.2887726E-01 4.310982 
1 1 1    7   15   33 o   41.775   2.0331  774.685   74.865  669.568   99.653  910.881  113.432   38.560   2.9105   44.991   2.8394 -6.430260 4.066103 
1 1 1    7   15   34 o   54.888   2.3077  1413.06  107.970  1603.11  141.117  1144.72  167.681   59.682   2.6629   50.093   3.7698 9.588753 4.615431 
1 1 1    7   15   35 o   20.915   1.7405  197.091   32.188  221.457   46.179  174.067   44.889   22.187   2.3440   19.644   2.5735 2.543139 3.481034 
1 1 1    7   15   36 o   38.633   2.0809  593.344   64.147  887.029  130.133  499.081   73.726   44.025   3.3289   33.241   2.4978 10.78408 4.161856 
1 1 1    7   15   37 o   33.841   1.8313  523.155   53.908  497.055   83.952  541.468   70.322   33.041   2.8615   34.642   2.2861 -1.600777 3.662598 
1 1 1    7   15   38 o   21.008   2.1638  210.109   37.492  183.449   60.389  226.830   47.826   19.631   3.5970   22.385   2.4061 -2.754652 4.327551 
1 1 1    7   16    0 o  190.795   5.9599 16344.83  1005.22 16384.39  1421.73 16305.29  1421.45  191.029   8.4189  190.560   8.4383 -0.000000 0.000000 
1 1 1    7   16    1 f   71.738   2.0348  2293.85  128.944  2578.24  183.203  2014.67  181.517   76.161   2.7090   67.315   3.0368 8.846458 4.069544 
1 1 1    7   16    2 o  127.390   4.1660  7224.67  471.235   0.0000   0.0000  7224.67  471.235  ?   ?   127.390   4.1660      ?      ? 
1 1 1    7   16    3 o  137.898   4.4505  8469.15  544.949   0.0000   0.0000  8469.15  544.949  ?   ?   137.898   4.4505      ?      ? 
1 1 1    7   16    5 o  181.416   5.0637 15103.42  759.332 15825.92  931.698 13674.20  1310.40  188.333   5.5714  174.499   8.4572 13.83452 10.12744 
1 1 1    7   16    6 o  270.659   8.3091 33273.46  1995.38 31842.77  2825.00 34697.88  2818.79  264.713   12.019  276.606   11.477 -11.89334 16.61819 
1 1 1    7   16    7 o  178.078   4.8085 14179.82  718.233 14163.18  881.473 14212.69  1238.91  178.147   5.5724  178.009   7.8381 0.1378326 9.617088 
1 1 1    7   16    8 o   44.076   2.1049  880.537   77.768  917.755   96.479  811.501  131.400   45.443   2.3910   42.709   3.4649 2.734802 4.209822 
1 1 1    7   16    9 o   14.857   2.3879   92.039   29.525   70.247   35.705  139.162   52.505   12.342   3.2231   17.372   3.5242 -5.030658 4.775832 
1 1 1    7   16   10 o  146.768   6.6891  9643.65  871.736  9643.65  871.736   0.0000   0.0000  146.768   6.6891  ?   ?       ?      ? 
1 1 1    7   16   11 o   70.697   2.8775  2222.52  180.638  2222.52  180.638   0.0000   0.0000   70.697   2.8775  ?   ?       ?      ? 
1 1 1    7   16   12 o   86.262   2.8261  3405.48  202.564  3594.47  250.197  3045.89  345.111   89.887   3.1347   82.638   4.7032 7.248688 5.652153 
1 1 1    7   16   13 o  184.185   5.0469 15417.41  774.518 15796.48  951.031 14670.81  1334.67  187.958   5.6984  180.412   8.3315 7.545715 10.09381 
1 1 1    7   16   14 o  155.011   4.9613 10792.20  682.517 10467.59  969.599 11111.02  960.909  152.666   7.1526  157.356   6.8772 -4.690231 9.922506 
1 1 1    7   16   15 f  137.877   4.4945  8523.59  549.857  8217.17  781.632  8823.79  773.659  135.393   6.5016  140.361   6.2075 -4.967972 8.989090 
1 1 1    7   16   16 o  202.460   6.2663 18510.79  1126.00 19206.41  1596.51 17822.26  1588.33  206.301   8.7153  198.619   9.0060 7.681747 12.53259 
1 1 1    7   16   17 o   28.407   2.1048  361.618   50.970  368.505   64.041  349.716   84.190   28.788   2.5053   28.027   3.3830 0.7611542 4.209663 
1 1 1    7   16   18 o   72.981   2.1915  2336.46  128.728  2290.59  151.949  2453.09  242.288   71.771   2.3843   74.192   3.6778 -2.420547 4.383083 
1 1 1    7   16   19 o   81.731   2.1360  2969.18  154.883  3128.65  224.226  2823.66  214.193   83.827   3.0124   79.635   3.0291 4.191719 4.272049 
1 1 1    7   16   20 o   80.326   2.6927  2874.48  179.100  2895.39  317.229  2864.71  216.991   80.463   4.4401   80.189   3.0475 0.2736053 5.385300 
1 1 1    7   16   21 o  164.727   5.2196 12346.76  763.247 12513.86  1095.21 12188.97  1064.24  165.778   7.4402  163.676   7.3227 2.102081 10.43927 
1 1 1    7   16   22 o  107.941   3.1572  5269.86  289.331  5378.97  362.026  5076.96  481.361  109.673   3.7176  106.210   5.1041 3.462242 6.314421 
1 1 1    7   16   23 o  112.990   3.8390  5768.27  384.349  5700.11  560.086  5828.93  528.400  112.292   5.6172  113.688   5.2344 -1.395561 7.677982 
1 1 1    7   16   24 o  138.174   4.4679  8713.29  547.763  9169.93  790.181  8290.85  760.009  141.678   6.2811  134.671   6.3557 7.007355 8.935732 
1 1 1    7   16   25 o   76.384   2.0971  2612.01  141.825  2573.98  207.792  2645.18  194.055   75.840   3.0856   76.928   2.8409 -1.088165 4.194259 
1 1 1    7   16   26 o   94.489   3.1916  4194.13  241.680  3658.74  434.781  4433.53  290.735   89.546   5.4682   99.431   3.2930 -9.885521 6.383134 
1 1 1    7   16   27 o   78.629   2.8782  2909.29  179.488  2516.70  327.773  3077.43  214.509   74.361   4.9641   82.898   2.9142 -8.537056 5.756326 
1 1 1    7   16   28 o   66.870   3.6328  2013.98  215.701   0.0000   0.0000  2013.98  215.701  ?   ?    66.870   3.6328      ?      ? 
1 1 1    7   16   29 o   63.626   2.8007  1820.58  157.679  2045.52  232.140  1627.91  214.847   67.276   3.8860   59.976   4.0343 7.300274 5.601444 
1 1 1    7   16   30 o   44.102   2.1582  872.281   81.701  865.173  102.958  884.369  134.262   43.931   2.6394   44.273   3.4153 -0.3413620 4.316322 
1 1 1    7   16   31 o   32.451   1.8762  472.863   53.892  468.034   79.190  477.029   73.552   32.282   2.7627   32.619   2.5394 -0.3377380 3.752447 
1 1 1    7   16   32 o   61.298   2.4001  1768.81  124.808  2030.29  162.918  1397.36  194.181   67.208   2.7300   55.387   3.9483 11.82097 4.800231 
1 1 1    7   16   33 o   66.842   1.9565  2001.28  115.822  2192.89  170.784  1838.10  157.603   69.793   2.7558   63.891   2.7780 5.901920 3.913054 
1 1 1    7   16   34 o   82.451   2.2482  3079.24  164.258  3163.62  241.399  3006.50  224.152   83.457   3.2575   81.445   3.0995 2.011894 4.496472 
1 1 1    7   16   35 o   34.790   2.2797  545.239   70.424   0.0000   0.0000  545.239   70.424  ?   ?    34.790   2.2797      ?      ? 
1 1 1    7   16   36 o   9.4211   2.4587   33.458   27.315   10.947   47.669   44.462   33.330   8.8440   3.6773   9.9981   3.2646 -1.154119 4.917353 
1 1 1    7   16   37 o   40.117   1.8848  748.717   65.218  634.881   99.934  833.165   86.074   37.268   3.0199   42.967   2.2561 -5.698586 3.769586 
1 1 1    7   17    0 o   96.420   4.9090  4167.70  417.797   0.0000   0.0000  4167.70  417.797   96.420   4.9090   96.420   4.9090 -0.000000 0.000000 
1 1 1    7   17    1 o   77.012   2.4150  2505.59  157.946  3093.04  276.060  2219.70  192.581   83.370   3.7291   70.653   3.0697 12.71775 4.830072 
1 1 1    7   17    2 o  122.118   2.8686  6644.16  310.775  6341.06  440.654  6944.11  438.358  119.337   4.1585  124.900   3.9526 -5.563141 5.737277 
1 1 1    7   17    3 o  192.354   4.9328 15984.07  806.098 14706.35  987.607 18534.20  1395.23  181.421   6.1307  203.287   7.7295 -21.86571 9.865643 
1 1 1    7   17    4 o   76.453   4.2428  2603.17  288.029  2603.17  288.029   0.0000   0.0000   76.453   4.2428  ?   ?       ?      ? 
1 1 1    7   17    5 o   50.212   3.4945  1121.80  155.803   0.0000   0.0000  1121.80  155.803  ?   ?    50.212   3.4945      ?      ? 
1 1 1    7   17    6 o  132.282   4.3416  7824.33  509.853  7698.55  724.391  7947.82  717.736  131.217   6.2172  133.348   6.0617 -2.130600 8.683227 
1 1 1    7   17    7 o  179.482   5.6196 14470.42  895.556 14662.09  1269.40 14280.48  1263.63  180.674   7.9126  178.289   7.9820 2.384857 11.23925 
1 1 1    7   17    8 o  232.412   7.1417 24448.98  1472.85 25509.16  2086.30 23395.63  2079.57  237.526   9.8919  227.298   10.304 10.22710 14.28343 
1 1 1    7   17    9 o   46.795   2.2924  973.192   95.251  973.192   95.251   0.0000   0.0000   46.795   2.2924  ?   ?       ?      ? 
1 1 1    7   17   10 o   53.653   2.4401  1279.66  116.248  1279.66  116.248   0.0000   0.0000   53.653   2.4401  ?   ?       ?      ? 
1 1 1    7   17   11 o   78.862   3.0511  2766.76  213.651  2766.76  213.651   0.0000   0.0000   78.862   3.0511  ?   ?       ?      ? 
1 1 1    7   17   12 o   61.976   2.3673  1744.54  122.574  1819.46  151.601  1603.11  208.299   63.966   2.6691   59.987   3.9106 3.978413 4.734674 
1 1 1    7   17   13 o   34.195   2.0728  526.264   59.695  540.176   74.094  500.528  100.775   34.858   2.3938   33.532   3.3846 1.325832 4.145598 
1 1 1    7   17   14 o  187.780   5.8677 15888.52  978.347 15927.30  1388.42 15850.27  1378.81  188.002   8.3172  187.559   8.2791 0.4425049 11.73534 
1 1 1    7   17   15 o   47.785   2.3562  1022.45   98.994  967.404  148.501  1066.47  132.807   46.611   3.5880   48.959   3.0549 -2.348186 4.712355 
1 1 1    7   17   16 o   42.939   1.9554  792.186   69.565  746.437   83.317  897.484  126.403   40.975   2.2900   44.902   3.1703 -3.926880 3.910866 
1 1 1    7   17   17 o   77.914   3.1391  2786.26  206.062  3853.12  294.782  1766.79  288.161   92.988   3.5702   62.841   5.1643 30.14740 6.278203 
1 1 1    7   17   18 o   32.026   1.5711  451.757   44.245  426.924   58.021  486.265   68.396   30.987   2.1087   33.065   2.3296 -2.078129 3.142234 
1 1 1    7   17   19 o   57.928   2.4187  1546.97  111.071  1381.97  205.427  1615.13  132.034   55.610   4.1603   60.246   2.4682 -4.635906 4.837326 
1 1 1    7   17   20 o   79.800   1.9264  2823.56  135.230  2740.49  178.286  2936.09  207.514   78.442   2.5597   81.159   2.8796 -2.717003 3.852758 
1 1 1    7   17   21 o   53.967   1.7346  1270.13   69.751  1248.16   79.071  1347.18  148.089   52.983   1.6807   54.952   3.0350 -1.968849 3.469296 
1 1 1    7   17   22 o   17.152   1.4809  116.101   20.078  100.896   22.993  164.937   41.206   15.062   1.7192   19.242   2.4118 -4.179729 2.961764 
1 1 1    7   17   23 o   21.523   1.7057  195.104   31.681  269.103   52.316  152.255   39.810   24.568   2.3982   18.479   2.4263 6.089081 3.411469 
1 1 1    7   17   24 o  111.006   2.6658  5536.38  262.540  5516.89  378.741  5554.41  364.259  110.790   3.8500  111.222   3.6884 -0.4319229 5.331620 
1 1 1    7   17   25 f   34.269   1.8674  541.850   54.252  459.662   87.077  593.994   69.359   32.038   3.0609   36.500   2.1400 -4.461929 3.734812 
1 1 1    7   17   26 o   76.689   2.9013  2633.12  197.566   0.0000   0.0000  2633.12  197.566  ?   ?    76.689   2.9013      ?      ? 
1 1 1    7   17   27 f   35.536   2.5281  569.828   79.514  520.123  112.823  618.880  112.079   33.969   3.7405   37.102   3.4020 -3.133053 5.056159 
1 1 1    7   17   28 o   47.589   2.4225  1012.53  102.367  1012.53  102.367   0.0000   0.0000   47.589   2.4225  ?   ?       ?      ? 
1 1 1    7   17   29 o   59.557   2.9105  1636.99  151.112  1344.79  220.122  1897.44  207.818   54.295   4.5658   64.820   3.6107 -10.52416 5.820965 
1 1 1    7   17   30 o   12.658   2.1819   94.032   27.412  125.129   30.803 -24.3424   60.097   16.734   2.0730   8.5826   3.8399 8.151127 4.363718 
1 1 1    7   17   31 o   58.860   2.2672  1573.85  116.303  1620.74  152.037  1507.71  180.573   60.024   2.8526   57.695   3.5247 2.328716 4.534425 
1 1 1    7   17   32 o   23.441   1.4885  245.465   30.618  299.052   44.624  197.795   42.089   25.868   1.9428   21.014   2.2557 4.854416 2.977010 
1 1 1    7   17   33 o   6.3095   2.0311  -5.2134   13.007   2.2479   48.079  -5.8026   13.510   8.5391   3.6300   4.0799   1.8233 4.459224 4.062191 
1 1 1    7   17   34 o   37.660   2.3562  645.477   67.274  653.947  137.061  642.788   77.215   37.537   4.1122   37.783   2.3016 -0.2455940 4.712445 
1 1 1    7   17   35 o   22.925   1.4495  239.237   28.776  220.483   45.000  252.211   37.429   22.121   2.2910   23.729   1.7764 -1.607569 2.899026 
1 1 1    7   17   36 o   29.229   1.6170  386.056   41.876  395.919   57.836  375.187   60.712   29.640   2.1975   28.818   2.3726 0.8219185 3.233967 
1 1 1    7   18    0 o  168.890   7.5936 12808.07  1133.53   0.0000   0.0000 12808.07  1133.53  168.890   7.5936  168.890   7.5936 -0.000000 0.000000 
1 1 1    7   18    1 o  121.285   3.8436  6959.20  375.863  7651.89  459.702  5562.26  652.818  131.091   3.9493  111.478   6.5951 19.61357 7.687102 
1 1 1    7   18    2 o   53.401   2.3812  1339.23  102.858  1464.12  125.789  1087.21  178.687   57.394   2.4683   49.409   4.0729 7.984688 4.762439 
1 1 1    7   18    3 o   54.325   2.2699  1332.23  102.254  1369.28  125.044  1257.44  177.657   55.502   2.5373   53.148   3.7645 2.353317 4.539736 
1 1 1    7   18    4 o  209.242   5.7123 19915.86  993.433 20384.79  1216.76 18978.29  1720.51  213.449   6.4199  205.034   9.4503 8.415634 11.42467 
1 1 1    7   18    5 o   52.633   2.4110  1231.30  112.681  1231.30  112.681   0.0000   0.0000   52.633   2.4110  ?   ?       ?      ? 
1 1 1    7   18    6 o  326.151   14.228 49134.70  4120.62   0.0000   0.0000 49134.70  4120.62  ?   ?   326.151   14.228      ?      ? 
1 1 1    7   18    7 o   94.232   4.8162  3961.59  402.985  3961.59  402.985   0.0000   0.0000   94.232   4.8162  ?   ?       ?      ? 
1 1 1    7   18    8 o  115.321   5.5464  5943.96  567.941  5943.96  567.941   0.0000   0.0000  115.321   5.5464  ?   ?       ?      ? 
1 1 1    7   18    9 o   32.785   2.0459  499.887   52.150  526.142   61.450  432.297   98.595   34.410   2.0112   31.161   3.5634 3.249069 4.091801 
1 1 1    7   18   10 o   79.766   3.1072  2831.00  220.075  2831.00  220.075   0.0000   0.0000   79.766   3.1072  ?   ?       ?      ? 
1 1 1    7   18   11 o   94.133   3.0546  4094.14  237.065  4379.01  292.085  3544.24  405.815   99.188   3.3164   89.077   5.1307 10.11073 6.109205 
1 1 1    7   18   12 o   97.066   3.4376  4204.02  296.028  4441.41  421.987  3973.99  415.386   99.773   4.7632   94.358   4.9578 5.415352 6.875158 
1 1 1    7   18   13 o   40.525   2.3874  733.469   85.458  820.569  120.924  646.567  120.787   42.943   3.1713   38.108   3.5696 4.835369 4.774842 
1 1 1    7   18   14 o  235.718   7.2344 24991.83  1514.18 24991.83  1514.18   0.0000   0.0000  235.718   7.2344  ?   ?       ?      ? 
1 1 1    7   18   15 o   92.551   3.3277  3827.60  272.687  4214.91  389.881  3456.71  381.530   97.158   4.5193   87.944   4.8858 9.213783 6.655449 
1 1 1    7   18   16 o  156.855   3.9783 10883.26  483.920 10732.24  559.630 11330.90  963.482  155.086   4.0639  158.624   6.8405 -3.537613 7.956635 
1 1 1    7   18   17 o  151.423   4.2251 10321.00  536.780 10347.64  659.776 10268.85  923.167  152.025   4.8876  150.822   6.8934 1.203598 8.450272 
1 1 1    7   18   18 o   50.650   2.1934  1152.55   93.691  1173.57  116.211  1113.50  158.361   51.347   2.5489   49.954   3.5702 1.393440 4.386708 
1 1 1    7   18   19 o  136.031   3.1443  8294.76  379.712  8533.18  542.764  8066.21  531.405  137.949   4.4310  134.112   4.4624 3.837097 6.288684 
1 1 1    7   18   20 f   36.318   1.8618  626.093   55.501  716.415   69.869  471.640   91.367   40.129   1.9608   32.506   3.1655 7.622723 3.723573 
1 1 1    7   18   21 f  143.853   3.3494  9338.20  426.502  8629.87  609.209 10019.10  597.298  138.395   4.9575  149.310   4.5052 -10.91432 6.698772 
1 1 1    7   18   22 o   86.700   1.8536  3308.14  136.594  3200.02  168.880  3512.69  232.279   84.739   2.2445   88.661   2.9505 -3.922432 3.707129 
1 1 1    7   18   23 o  116.812   3.0834  5905.79  308.495  5278.52  380.885  7102.00  525.985  108.323   3.9599  125.301   4.7275 -16.97714 6.166895 
1 1 1    7   18   24 o  135.051   4.3125  8236.87  517.140   0.0000   0.0000  8236.87  517.140  ?   ?   135.051   4.3125      ?      ? 
1 1 1    7   18   25 f   58.363   2.4304  1591.45  112.684  1387.91  205.948  1678.43  134.623   55.428   4.1845   61.298   2.4734 -5.870274 4.860823 
1 1 1    7   18   26 o   11.236   2.1560   71.433   19.801   81.816   20.906 -19.0458   61.713   13.553   1.7372   8.9196   3.9466 4.633171 4.312045 
1 1 1    7   18   27 o   51.621   2.2548  1178.47   99.613  1129.24  124.059  1267.81  167.124   50.202   2.7831   53.041   3.5485 -2.839199 4.509691 
1 1 1    7   18   28 o   55.996   2.1867  1393.66  107.295  1319.27  139.305  1502.15  168.232   54.222   2.8934   57.771   3.2796 -3.549030 4.373462 
1 1 1    7   18   29 o   56.940   2.4110  1458.16  121.614  1595.57  178.551  1339.23  166.100   59.439   3.3830   54.441   3.4360 4.998096 4.821930 
1 1 1    7   18   30 o   14.382   2.5465   93.395   31.167  111.438   53.661   84.209   38.288   15.367   3.9201   13.398   3.2514 1.969009 5.092970 
1 1 1    7   18   31 o   93.751   2.4248  3976.73  201.547  4052.02  294.293  3910.22  276.592   94.544   3.5056   92.958   3.3510 1.586342 4.849529 
1 1 1    7   18   32 o  100.405   2.5325  4577.26  225.496  4871.69  328.226  4314.07  310.326  103.461   3.5728   97.349   3.5901 6.112564 5.064933 
1 1 1    7   18   33 o   82.903   2.7726  3067.05  188.204  3436.06  347.564  2913.96  223.865   85.775   4.5634   80.031   3.1503 5.744362 5.545160 
1 1 1    7   18   34 f   9.0620   2.6900   13.964   25.819   15.227   73.695   13.787   27.566   10.838   4.5444   7.2866   2.8797 3.550985 5.380018 
1 1 1    7   18   35 o   67.270   2.0503  2054.20  122.120  2159.08  181.123  1966.79  165.358   68.800   2.9648   65.741   2.8327 3.058792 4.100558 
1 1 1    7   18   36 o   10.697   2.7077   48.158   30.486   22.090   64.084   55.784   34.659   10.452   4.2970   10.942   3.2958 -0.4904423 5.415383 
1 1 1    7   19    0 o  178.654   7.9909 14350.90  1261.86   0.0000   0.0000 14350.90  1261.86  178.654   7.9909  178.654   7.9909 -0.000000 0.000000 
1 1 1    7   19    1 f   56.439   2.2092  1387.69  104.819  1329.56  127.723  1507.60  183.443   54.683   2.6304   58.194   3.5501 -3.511108 4.418382 
1 1 1    7   19    2 o  121.397   3.5763  6647.30  360.614  6778.21  440.766  6382.28  627.156  123.345   4.0244  119.448   5.9130 3.897133 7.152595 
1 1 1    7   19    3 o  117.136   3.7142  6447.42  352.547  7017.98  431.168  5296.51  612.370  125.523   3.8685  108.749   6.3417 16.77387 7.428457 
1 1 1    7   19    4 o  105.288   3.2555  5046.40  283.326  5239.29  346.578  4657.77  491.939  108.478   3.5981  102.097   5.4264 6.381203 6.510932 
1 1 1    7   19    5 o   85.122   4.5321  3231.46  342.552  3231.46  342.552   0.0000   0.0000   85.122   4.5321  ?   ?       ?      ? 
1 1 1    7   19    6 o   84.772   4.5366  3205.19  341.484  3205.19  341.484   0.0000   0.0000   84.772   4.5366  ?   ?       ?      ? 
1 1 1    7   19    7 o  194.481   8.6140 17077.66  1487.54 17077.66  1487.54   0.0000   0.0000  194.481   8.6140  ?   ?       ?      ? 
1 1 1    7   19    9 o  139.231   4.5334  8690.62  559.827  9184.91  793.217  8200.05  790.221  143.212   6.2378  135.250   6.5800 7.961426 9.066743 
1 1 1    7   19   10 o  103.660   3.1851  4866.95  274.859  5018.51  337.690  4569.46  473.118  106.172   3.5820  101.148   5.2678 5.023598 6.370229 
1 1 1    7   19   11 o   97.695   3.4710  4263.57  300.352  4649.68  427.842  3888.38  421.746  102.079   4.7202   93.311   5.0902 8.768394 6.941942 
1 1 1    7   19   12 o   48.369   2.4944  1041.93  107.128  1044.06  152.227  1039.84  150.789   48.417   3.5408   48.321   3.5144 0.9677887E-01 4.988825 
1 1 1    7   19   13 o   53.044   2.2541  1272.47  100.088  1314.90  123.692  1192.00  170.342   54.372   2.5620   51.717   3.7094 2.654743 4.508162 
1 1 1    7   19   14 o  104.214   3.6304  4858.78  335.887  4982.16  478.371  4738.80  471.729  105.523   5.1054  102.904   5.1627 2.618416 7.260760 
1 1 1    7   19   15 o   61.974   2.1666  1702.84  104.079  1694.70  120.553  1726.67  206.258   61.733   2.1993   62.216   3.7335 -0.4839287 4.333138 
1 1 1    7   19   16 o   95.875   3.4312  4099.09  292.098  4099.09  292.098   0.0000   0.0000   95.875   3.4312  ?   ?       ?      ? 
1 1 1    7   19   17 o   29.945   2.1380  407.409   54.246  427.537   68.255  372.894   89.378   30.988   2.4806   28.901   3.4829 2.087435 4.275914 
1 1 1    7   19   18 o   55.524   2.6623  1373.79  131.255  1373.79  131.255   0.0000   0.0000   55.524   2.6623  ?   ?       ?      ? 
1 1 1    7   19   19 o   10.442   1.6686   48.481   15.471   48.481   15.471   0.0000   0.0000   10.442   1.6686  ?   ?       ?      ? 
1 1 1    7   19   20 o  105.977   2.6156  5037.32  245.764  4888.62  354.053  5175.59  341.416  104.435   3.8180  107.519   3.5761 -3.084198 5.231247 
1 1 1    7   19   21 o   78.355   2.6006  2734.97  167.793  2804.78  301.434  2703.63  201.978   78.927   4.3011   77.783   2.9244 1.144516 5.201114 
1 1 1    7   19   22 o   25.499   1.8502  289.530   41.892   0.0000   0.0000  289.530   41.892  ?   ?    25.499   1.8502      ?      ? 
1 1 1    7   19   23 o   58.367   2.1203  1430.41  102.751  1277.67  122.386  1795.19  189.138   53.480   2.5772   63.255   3.3674 -9.774799 4.240508 
1 1 1    7   19   24 o   80.100   2.1037  2579.77  123.558  2379.23  137.545  3418.09  281.228   73.039   2.1208   87.161   3.6337 -14.12283 4.207337 
1 1 1    7   19   25 o   60.390   2.5056  1707.51  125.280  1853.38  155.837  1440.98  210.644   64.350   2.7273   56.430   4.2039 7.920677 5.011118 
1 1 1    7   19   26 o   33.735   2.1502  519.396   57.337  530.219   67.628  491.725  108.133   34.458   2.2103   33.013   3.6888 1.444813 4.300332 
1 1 1    7   19   27 o   30.847   1.9462  422.905   52.821  511.225   78.375  349.403   71.499   33.787   2.6124   27.906   2.8855 5.881119 3.892387 
1 1 1    7   19   28 o  105.621   3.8066  5060.34  357.009  5060.34  357.009   0.0000   0.0000  105.621   3.8066  ?   ?       ?      ? 
1 1 1    7   19   29 o   79.603   2.6407  2915.94  180.054  3048.79  229.725  2704.34  289.924   82.234   3.1461   76.971   4.2420 5.262749 5.281316 
1 1 1    7   19   30 o   56.903   2.2852  1385.25  104.337  1647.67  202.445  1290.33  121.753   60.192   3.7878   53.614   2.5575 6.577984 4.570320 
1 1 1    7   19   31 o   53.446   1.7982  1281.77   85.202  1323.58  124.755  1245.22  116.640   54.249   2.5899   52.643   2.4953 1.606071 3.596380 
1 1 1    7   19   32 o   58.202   2.3705  1490.66  110.317  1669.09  212.374  1424.72  129.102   60.200   3.9730   56.205   2.5869 3.994976 4.740970 
1 1 1    7   19   33 o   38.119   1.6886  659.738   56.721  577.645   81.192  737.998   79.274   35.743   2.5582   40.495   2.2047 -4.751907 3.377128 
1 1 1    7   19   34 o   7.6073   2.2521   14.146   14.786 -11.0288   60.178   15.763   15.253   8.9285   3.9262   6.2861   2.2073 2.642355 4.504102 
1 1 1    7   19   35 o   12.580   1.6834   88.990   19.914  146.792   25.851   4.6318   31.230   18.107   1.6079   7.0538   2.9581 11.05276 3.366863 
1 1 1    7   20    0 o   35.771   3.5467  585.476  110.114   0.0000   0.0000  585.476  110.114   35.771   3.5467   35.771   3.5467 -0.000000 0.000000 
1 1 1    7   20    1 o  156.306   5.0822 11032.37  699.701 12628.56  989.872  9438.41  989.182  167.798   6.6437  144.814   7.6927 22.98412 10.16447 
1 1 1    7   20    2 o   66.262   2.9121  1980.70  167.774  2459.12  238.471  1511.82  236.083   74.311   3.6141   58.213   4.5673 16.09785 5.824227 
1 1 1    7   20    3 f  141.650   4.6351  9010.79  581.508  9755.25  823.058  8268.79  821.697  147.558   6.2818  135.742   6.8173 11.81586 9.270163 
1 1 1    7   20    4 o  121.838   4.1078  6616.03  444.401  6616.03  444.401   0.0000   0.0000  121.838   4.1078  ?   ?       ?      ? 
1 1 1    7   20    5 o  169.611   5.3200 12852.92  801.222 12852.92  801.222   0.0000   0.0000  169.611   5.3200  ?   ?       ?      ? 
1 1 1    7   20    6 o  143.689   4.6688  9254.31  595.517  9509.85  843.027  8999.78  841.351  145.686   6.5169  141.691   6.6873 3.995117 9.337514 
1 1 1    7   20    7 o  102.557   5.1270  4696.25  466.891  4696.25  466.891   0.0000   0.0000  102.557   5.1270  ?   ?       ?      ? 
1 1 1    7   20    8 o   34.850   2.2902  576.828   64.122  640.853   78.510  448.552  111.128   37.970   2.3286   31.730   3.9443 6.239874 4.580432 
1 1 1    7   20    9 o  143.444   4.7043  9285.94  593.310 10808.91  841.445  7780.06  836.709  155.330   6.1008  131.559   7.1626 23.77133 9.408612 
1 1 1    7   20   11 o   38.514   2.4991  661.912   84.770  774.366  121.828  556.364  118.028   41.699   3.2903   35.329   3.7625 6.370392 4.998221 
1 1 1    7   20   12 o  153.705   4.4224 10886.02  561.365 11416.32  688.626  9835.46  969.232  159.787   4.8535  147.622   7.3942 12.16454 8.844810 
1 1 1    7   20   13 o   86.748   3.2452  3375.88  247.929  3915.15  353.806  2855.58  347.529   93.620   4.2561   79.875   4.9000 13.74490 6.490311 
1 1 1    7   20   14 o   96.594   3.4768  4161.15  298.210  4161.15  298.210   0.0000   0.0000   96.594   3.4768  ?   ?       ?      ? 
1 1 1    7   20   15 o  120.759   3.4695  6499.23  351.867  6413.30  431.180  6670.52  608.792  119.767   4.0545  121.750   5.6314 -1.983032 6.939099 
1 1 1    7   20   16 o  171.804   4.9384 14267.89  628.495 15074.48  726.285 11863.01  1254.09  183.326   4.4617  160.283   8.8116 23.04312 9.876796 
1 1 1    7   20   18 o  113.950   3.9105  5866.01  395.604  6010.02  564.064  5726.60  554.984  115.335   5.5079  112.566   5.5525 2.768120 7.820914 
1 1 1    7   20   19 o   43.906   2.1238  866.446   78.565  877.826   97.231  845.040  133.355   44.370   2.4679   43.443   3.4571 0.9268265 4.247581 
1 1 1    7   20   20 o   64.744   2.3541  1806.15  129.628  1646.90  158.852  2123.56  224.267   60.696   2.9475   68.792   3.6715 -8.095844 4.708244 
1 1 1    7   20   21 o   19.881   2.3937  169.350   30.062  164.337   32.603  197.805   77.674   19.208   1.9115   20.555   4.3892 -1.346411 4.787423 
1 1 1    7   20   22 f   87.775   2.5160  3278.88  174.841  3076.83  202.508  3870.50  346.523   82.953   2.7493   92.598   4.2145 -9.644554 5.031984 
1 1 1    7   20   23 o   53.059   2.0524  1215.83   83.486  1173.89   95.531  1351.39  171.749   51.303   2.0971   54.816   3.5286 -3.513260 4.104726 
1 1 1    7   20   24 o   62.210   2.1191  1680.83  100.184  1632.33  114.309  1841.47  208.059   60.486   2.1283   63.934   3.6649 -3.448635 4.238117 
1 1 1    7   20   25 o   74.793   1.6870  2419.25  107.895  2220.18  133.279  2797.81  183.787   70.525   2.1283   79.061   2.6180 -8.535454 3.373953 
1 1 1    7   20   26 o   52.406   1.7079  1220.28   79.182  1327.32  118.324  1133.46  106.559   54.468   2.4465   50.343   2.3838 4.124981 3.415793 
1 1 1    7   20   27 o   40.749   2.0689  741.942   74.859  741.942   74.859   0.0000   0.0000   40.749   2.0689  ?   ?       ?      ? 
1 1 1    7   20   28 o   35.762   1.7824  576.939   55.433  555.206   86.790  591.913   72.041   35.152   2.7806   36.372   2.2306 -1.220802 3.564742 
1 1 1    7   20   29 o   50.941   1.8363  1165.42   82.371  1163.67  124.680  1166.77  109.727   50.870   2.7603   51.012   2.4225 -0.1421318 3.672534 
1 1 1    7   20   30 o   45.702   2.5221  933.558   99.238  1016.62  164.324  885.874  124.507   47.159   3.9242   44.244   3.1692 2.915066 5.044138 
1 1 1    7   20   31 o   43.098   2.2010  785.040   74.392  970.108  150.899  725.620   85.504   46.032   3.6918   40.164   2.3975 5.867893 4.402022 
1 1 1    7   20   32 o   44.462   1.9876  907.142   75.460  859.010  123.166  936.065   95.477   43.364   3.1987   45.560   2.3601 -2.195938 3.975176 
1 1 1    7   20   33 o   52.466   2.3137  1281.54   95.863  1215.89  180.472  1307.34  113.144   51.123   3.9757   53.809   2.3680 -2.686802 4.627479 
1 1 1    7   20   34 o   45.342   1.7276  931.380   69.452  901.379   99.904  959.441   96.619   44.606   2.5223   46.077   2.3615 -1.471069 3.455290 
1 1 1    7   21    0 o  187.712   8.3653 15857.27  1388.01   0.0000   0.0000 15857.27  1388.01  187.712   8.3653  187.712   8.3653 -0.000000 0.000000 
1 1 1    7   21    1 o   86.036   3.2446  3302.81  247.782  3215.65  351.366  3389.03  349.474   84.900   4.6609   87.172   4.5150 -2.271637 6.489114 
1 1 1    7   21    2 o   95.399   4.8939  4062.41  414.561  4062.41  414.561   0.0000   0.0000   95.399   4.8939  ?   ?       ?      ? 
1 1 1    7   21    3 o  115.509   5.5814  5966.12  572.458  5966.12  572.458   0.0000   0.0000  115.509   5.5814  ?   ?       ?      ? 
1 1 1    7   21    4 o   91.697   3.3993  3743.33  276.774  3743.33  276.774   0.0000   0.0000   91.697   3.3993  ?   ?       ?      ? 
1 1 1    7   21    5 o   91.717   3.2969  3744.75  268.500  3744.75  268.500   0.0000   0.0000   91.717   3.2969  ?   ?       ?      ? 
1 1 1    7   21    6 o  178.057   4.9556 14453.49  731.658 14836.28  894.989 13682.18  1270.42  182.082   5.5356  174.032   8.2211 8.050186 9.911109 
1 1 1    7   21    7 o   31.533   3.5201  442.956   98.563  442.956   98.563   0.0000   0.0000   31.533   3.5201  ?   ?       ?      ? 
1 1 1    7   21    8 o   67.714   4.0556  2045.27  243.847  2045.27  243.847   0.0000   0.0000   67.714   4.0556  ?   ?       ?      ? 
1 1 1    7   21    9 o  136.660   4.4987  8391.65  545.871  8502.34  773.944  8282.07  770.026  137.563   6.3361  135.756   6.3879 1.806824 8.997339 
1 1 1    7   21   10 f   74.720   2.9949  2495.71  198.188  2718.80  281.650  2276.90  278.932   78.048   4.0641   71.391   4.4001 6.656456 5.989835 
1 1 1    7   21   11 o  128.517   6.0905  7429.28  695.021  7429.28  695.021   0.0000   0.0000  128.517   6.0905  ?   ?       ?      ? 
1 1 1    7   21   12 o   57.901   3.7557  1496.40  193.090   0.0000   0.0000  1496.40  193.090  ?   ?    57.901   3.7557      ?      ? 
1 1 1    7   21   13 o  102.384   3.6093  4712.74  327.592  5014.03  462.844  4410.30  463.727  105.706   4.9312   99.063   5.2719 6.643150 7.218697 
1 1 1    7   21   14 o   83.095   2.9007  3230.37  197.094  3494.59  242.232  2712.77  339.031   88.504   3.0824   77.687   4.9148 10.81710 5.801424 
1 1 1    7   21   15 o   68.174   2.2757  2069.10  137.759  2069.10  137.759   0.0000   0.0000   68.174   2.2757  ?   ?       ?      ? 
1 1 1    7   21   16 o   21.840   4.0194  220.296   75.075  220.296   75.075   0.0000   0.0000   21.840   4.0194  ?   ?       ?      ? 
1 1 1    7   21   17 o   79.483   2.7184  2885.76  179.893  2995.43  221.562  2673.60  308.165   81.885   3.0472   77.080   4.5025 4.805161 5.436746 
1 1 1    7   21   18 o   42.805   2.2346  861.773   74.003  912.193   87.171  731.663  140.030   45.247   2.1697   40.362   3.9072 4.884975 4.469173 
1 1 1    7   21   19 o   69.135   2.9758  2165.57  181.241  1864.37  257.042  2463.37  255.592   64.253   4.5053   74.017   3.8889 -9.763359 5.951599 
1 1 1    7   21   20 o   51.493   2.2807  1197.85   97.389  1215.59  118.735  1161.39  170.249   52.169   2.5632   50.816   3.7731 1.353302 4.561398 
1 1 1    7   21   21 o   13.699   2.7529   86.489   30.040   89.378   33.195   73.427   70.591   13.893   2.7878   13.505   4.7480 0.3887453 5.505887 
1 1 1    7   21   22 o   61.442   1.7061  1676.16   92.132  1617.28  120.997  1757.41  142.126   60.189   2.2640   62.695   2.5530 -2.506485 3.412263 
1 1 1    7   21   23 o   52.862   1.6488  1251.96   76.742  1279.96  102.784  1216.70  115.359   53.554   2.1615   52.169   2.4903 1.384422 3.297506 
1 1 1    7   21   24 o   32.850   1.2759  481.410   36.991  485.270   49.754  476.641   55.312   33.004   1.6977   32.695   1.9052 0.3091812 2.551900 
1 1 1    7   21   25 o   45.195   1.7569  906.112   70.110  992.093  106.259  839.824   93.300   47.068   2.5424   43.323   2.4254 3.745747 3.513772 
1 1 1    7   21   26 o   36.856   1.9437  606.518   63.609  606.518   63.609   0.0000   0.0000   36.856   1.9437  ?   ?       ?      ? 
1 1 1    7   21   27 o   39.319   1.6381  661.133   55.684  835.544   92.611  562.379   69.687   43.184   2.4152   35.454   2.2136 7.729725 3.276160 
1 1 1    7   21   28 f   19.391   1.6727  167.372   28.644  144.793   38.929  194.028   42.298   17.969   2.4399   20.813   2.2887 -2.844368 3.345347 
1 1 1    7   21   29 o   34.264   2.3626  541.901   54.862  517.257  128.133  547.433   60.708   33.542   4.3022   34.986   1.9542 -1.444786 4.725227 
1 1 1    7   21   30 o   16.076   2.8652  118.732   38.371  135.527   70.155  111.563   45.834   16.795   4.5785   15.357   3.4459 1.438540 5.730392 
1 1 1    7   21   31 o   23.170   1.7526  242.535   36.043  250.916   51.049  234.204   50.897   23.576   2.4386   22.765   2.5179 0.8110733 3.505211 
1 1 1    7   21   32 o   47.419   1.8169  1005.66   76.037  1157.04  114.890  887.671  101.428   50.559   2.5591   44.278   2.5798 6.281475 3.633807 
1 1 1    7   21   33 o   23.102   1.5199  245.159   29.670  257.371   37.246  223.952   49.082   23.961   1.7506   22.243   2.4850 1.717798 3.039737 
1 1 1    7   22    1 o   93.029   4.8365  3867.98  399.515  3867.98  399.515   0.0000   0.0000   93.029   4.8365  ?   ?       ?      ? 
1 1 1    7   22    2 o   24.532   2.8207  273.056   59.084  339.757   85.803  212.909   81.479   27.615   3.4992   21.449   4.4250 6.165884 5.641410 
1 1 1    7   22    3 o   79.915   4.4244  2851.52  313.959  2851.52  313.959   0.0000   0.0000   79.915   4.4244  ?   ?       ?      ? 
1 1 1    7   22    4 o  146.236   4.7679  9622.84  619.043  9788.43  875.757  9457.48  875.161  147.510   6.6862  144.962   6.7990 2.547363 9.535816 
1 1 1    7   22    5 o   33.610   2.5228  503.488   75.286  500.896  106.766  506.052  106.177   33.523   3.5867   33.697   3.5486 -0.1734962 5.045529 
1 1 1    7   22    6 o  152.589   5.0214 10569.39  673.363 12297.71  953.002  8846.29  951.559  165.324   6.4919  139.855   7.6626 25.46983 10.04289 
1 1 1    7   22    7 o   62.080   2.2968  1662.61  120.307  1552.73  146.520  1890.00  210.771   59.060   2.7939   65.099   3.6463 -6.038723 4.593649 
1 1 1    7   22    8 o  110.705   3.7804  5469.16  371.612  5469.16  371.612   0.0000   0.0000  110.705   3.7804  ?   ?       ?      ? 
1 1 1    7   22    9 o   47.237   2.6140  999.331  108.575  1176.73  155.327  829.833  151.828   51.370   3.4053   43.105   3.9668 8.265064 5.227987 
1 1 1    7   22   10 o  109.852   3.8253  5429.01  372.177  5898.38  528.144  4966.00  524.551  114.627   5.1890  105.077   5.6220 9.549667 7.650673 
1 1 1    7   22   11 f   80.897   3.1550  2944.06  224.991  3373.55  319.978  2524.06  316.423   86.806   4.1513   74.988   4.7521 11.81744 6.310033 
1 1 1    7   22   12 o  146.607   4.0777  9641.80  501.637  9506.21  614.275  9913.25  869.151  145.471   4.7556  147.743   6.6253 -2.272324 8.155339 
1 1 1    7   22   13 o  150.162   4.8113 10134.57  641.510 10134.57  641.510   0.0000   0.0000  150.162   4.8113  ?   ?       ?      ? 
1 1 1    7   22   15 o   22.737   2.6569  235.281   52.344  256.493   74.474  214.572   73.585   23.939   3.5036   21.536   3.9952 2.402769 5.313834 
1 1 1    7   22   16 o   85.027   2.8709  3473.52  180.376  3685.96  208.323  2837.26  360.531   90.890   2.5813   79.164   5.1290 11.72555 5.741886 
1 1 1    7   22   17 o   78.923   2.5447  2802.04  153.173  2809.20  176.391  2780.08  308.872   79.342   2.5037   78.504   4.4310 0.8382111 5.089467 
1 1 1    7   22   18 o   57.504   2.3287  1467.62  112.372  1438.14  137.365  1527.26  195.383   56.726   2.7271   58.281   3.7755 -1.555134 4.657403 
1 1 1    7   22   19 o   65.988   2.3588  1930.57  132.503  1875.08  164.309  2033.76  224.073   64.739   2.8583   67.238   3.7531 -2.498276 4.717599 
1 1 1    7   22   20 o   45.710   2.3036  1011.15   76.941  1077.98   88.601  806.189  155.163   49.172   2.0292   42.247   4.1363 6.925503 4.607234 
1 1 1    7   22   21 f   40.239   2.2396  771.444   66.849  813.864   77.172  643.947  133.791   42.719   2.0345   37.759   3.9905 4.960571 4.479206 
1 1 1    7   22   22 o   61.499   1.6943  1700.21   91.459  1762.56  121.845  1619.72  138.421   62.833   2.1839   60.165   2.5910 2.667721 3.388637 
1 1 1    7   22   23 o   76.634   2.1531  2635.84  146.234  2636.93  213.437  2634.87  200.759   76.623   3.1371   76.644   2.9499 -0.2105713E-01 4.306187 
1 1 1    7   22   24 o   47.357   1.7818  1001.81   62.586  999.505   71.098  1009.75  131.916   47.352   1.6909   47.362   3.1368 -0.1012039E-01 3.563504 
1 1 1    7   22   25 o   32.249   1.6809  478.839   41.775  493.211   48.704  438.836   81.254   33.262   1.6491   31.237   2.9295 2.025173 3.361783 
1 1 1    7   22   26 o   21.028   2.5163  208.843   30.792  210.664   33.109  197.186   83.786   21.732   1.7158   20.325   4.7311 1.406286 5.032637 
1 1 1    7   22   27 o   20.368   2.0584  184.025   35.446  196.050   60.983  177.889   43.561   20.821   3.2985   19.914   2.4635 0.9074135 4.116872 
1 1 1    7   22   28 o   25.396   2.3358  289.370   52.673   0.0000   0.0000  289.370   52.673  ?   ?    25.396   2.3358      ?      ? 
1 1 1    7   22   29 o   40.311   1.8023  721.776   63.609  793.398  100.317  673.618   82.260   41.925   2.6947   38.698   2.3940 3.227150 3.604516 
1 1 1    7   22   30 o   41.952   1.5851  789.075   58.812  829.110   87.955  756.698   79.096   42.892   2.3094   41.012   2.1720 1.880680 3.170294 
1 1 1    7   22   31 f   40.577   2.5668  746.622   88.977  807.441  149.822  713.483  110.592   41.644   4.0517   39.510   3.1523 2.134087 5.133577 
1 1 1    7   22   32 o   7.5402   1.6792   16.664   14.534   47.821   22.710  -4.9476   18.914   10.083   2.5382   4.9971   2.1992 5.086131 3.358433 
1 1 1    7   23    0 o  144.112   6.7150  9354.83  855.019   0.0000   0.0000  9354.83  855.019  144.112   6.7150  144.112   6.7150 -0.000000 0.000000 
1 1 1    7   23    1 o   53.613   3.8203  1282.90  181.870   0.0000   0.0000  1282.90  181.870  ?   ?    53.613   3.8203      ?      ? 
1 1 1    7   23    2 o   8.3499   3.7068 -20.1212   54.881   0.0000   0.0000 -20.1212   54.881  ?   ?    8.3499   3.7068      ?      ? 
1 1 1    7   23    3 o   55.649   2.7053  1385.02  133.139  1537.21  189.192  1235.72  187.393   58.699   3.6299   52.600   4.0122 6.098465 5.410516 
1 1 1    7   23    4 o   54.853   2.6802  1343.39  130.510  1314.27  184.986  1372.25  184.154   54.257   3.8397   55.448   3.7403 -1.191814 5.360363 
1 1 1    7   23    5 o   43.549   2.5718  849.062   98.864  959.024  140.300  740.610  139.334   46.372   3.4074   40.725   3.8531 5.646828 5.143575 
1 1 1    7   23    6 o   50.921   2.6245  1157.77  118.663  1171.73  168.111  1143.92  167.521   51.228   3.6958   50.614   3.7274 0.6140289 5.249043 
1 1 1    7   23    7 o   61.769   2.7984  1708.99  153.114  1573.59  216.588  1844.25  216.484   59.302   4.1132   64.237   3.7954 -4.935055 5.596751 
1 1 1    7   23    8 o  167.499   5.4576 12867.75  807.541 14345.68  1143.07 11395.19  1141.00  177.413   7.2561  157.585   8.1543 19.82889 10.91529 
1 1 1    7   23    9 o   45.960   3.6175  944.223  147.630  944.223  147.630   0.0000   0.0000   45.960   3.6175  ?   ?       ?      ? 
1 1 1    7   23   10 f   55.310   2.6987  1370.47  131.967  1533.29  188.305  1213.32  184.999   58.564   3.6212   52.056   4.0023 6.507408 5.397351 
1 1 1    7   23   11 o  121.924   4.0937  6660.67  443.191  6660.67  443.191   0.0000   0.0000  121.924   4.0937  ?   ?       ?      ? 
1 1 1    7   23   12 o   85.295   3.1977  3249.75  242.187  3249.75  242.187   0.0000   0.0000   85.295   3.1977  ?   ?       ?      ? 
1 1 1    7   23   13 o   70.150   2.8551  2197.13  177.842  2197.13  177.842   0.0000   0.0000   70.150   2.8551  ?   ?       ?      ? 
1 1 1    7   23   14 o  103.292   3.6751  4847.79  335.940  5223.69  470.846  4458.02  479.452  107.485   4.9334   99.099   5.4487 8.386169 7.350281 
1 1 1    7   23   15 o   76.334   2.6748  2748.93  151.139  2869.12  173.756  2375.31  306.356   80.193   2.4401   72.474   4.7606 7.719376 5.349520 
1 1 1    7   23   16 o  132.700   6.3393  8097.23  746.966   0.0000   0.0000  8097.23  746.966  ?   ?   132.700   6.3393      ?      ? 
1 1 1    7   23   17 o   48.676   2.6475  1072.28  113.630  1192.01  158.665  946.215  162.810   51.527   3.4679   45.824   4.0013 5.703075 5.294955 
1 1 1    7   23   18 o   15.978   2.5740  115.911   21.211  116.143   22.083  113.145   76.223   16.155   1.5394   15.800   4.9125 0.3548946 5.148098 
1 1 1    7   23   19 o   27.490   1.7044  336.621   41.030  331.665   53.565  343.659   63.824   27.260   2.2129   27.721   2.5929 -0.4612255 3.408879 
1 1 1    7   23   20 o   35.564   2.2398  561.608   66.186  550.512   80.146  585.403  117.364   35.084   2.5727   36.044   3.6671 -0.9591942 4.479521 
1 1 1    7   23   21 o   44.229   1.9743  815.638   65.870  766.097   74.414  994.993  141.588   41.439   2.0224   47.018   3.3913 -5.579826 3.948571 
1 1 1    7   23   22 o   13.299   1.7640   84.323   19.452   94.847   24.760   67.357   31.439   14.583   1.9122   12.016   2.9648 2.566716 3.527939 
1 1 1    7   23   23 o   36.243   1.7647  610.735   48.202  632.430   55.696  545.994   96.213   37.666   1.6653   34.821   3.1118 2.844261 3.529342 
1 1 1    7   23   24 o   42.004   1.5645  809.395   56.390  886.480   73.252  697.262   88.348   44.568   1.8510   39.439   2.5228 5.129414 3.129027 
1 1 1    7   23   25 o   49.566   1.7802  1104.15   63.971  1105.65   72.104  1098.61  138.654   49.794   1.6308   49.338   3.1650 0.4563789 3.560383 
1 1 1    7   23   26 o   26.958   1.7132  307.413   39.683  255.290   49.125  405.300   67.321   23.868   2.3180   30.048   2.5232 -6.179913 3.426304 
1 1 1    7   23   27 o   8.2030   1.9443   26.799   15.521   23.849   18.424   34.010   28.808   7.4273   2.4273   8.9786   3.0379 -1.551305 3.888556 
1 1 1    7   23   28 o   54.123   1.6239  1297.43   77.284  1184.27  101.080  1456.68  119.908   51.347   2.2170   56.899   2.3733 -5.552002 3.247724 
1 1 1    7   23   29 o   18.209   2.4615  155.530   37.977  151.919   60.707  157.852   48.679   17.789   3.9466   18.629   2.9428 -0.8407040 4.922944 
1 1 1    7   23   30 o   69.807   2.0641  2217.79  127.852  2244.24  184.778  2193.50  177.087   70.179   2.9653   69.436   2.8722 0.7426682 4.128240 
1 1 1    7   23   31 o   35.369   1.8877  564.105   57.048  554.101   71.300  581.903   95.105   35.039   2.2917   35.700   3.0002 -0.6611786 3.775325 
1 1 1    7   24    0 o   20.567   5.1096  220.108   80.751   0.0000   0.0000  220.108   80.751   20.567   5.1096   20.567   5.1096 -0.000000 0.000000 
1 1 1    7   24    1 o   24.917   2.7759  277.834   61.403  278.432   86.010  277.212   87.690   24.946   3.8829   24.887   3.9681 0.5898666E-01 5.551825 
1 1 1    7   24    2 o   52.212   2.6727  1219.35  123.899  1233.85  174.947  1204.77  175.494   52.526   3.7510   51.898   3.8083 0.6283607 5.345339 
1 1 1    7   24    3 o   46.508   3.7135  967.231  153.357   0.0000   0.0000  967.231  153.357  ?   ?    46.508   3.7135      ?      ? 
1 1 1    7   24    4 o   17.924   4.2683  149.730   66.958   0.0000   0.0000  149.730   66.958  ?   ?    17.924   4.2683      ?      ? 
1 1 1    7   24    5 o   93.399   3.4630  3924.01  286.851  4159.94  406.803  3690.70  404.543   96.225   4.7611   90.573   5.0301 5.651497 6.926080 
1 1 1    7   24    6 o   16.844   2.7584  128.246   45.820  222.267   65.043   35.624   64.557   22.311   3.2832   11.376   4.4335 10.93445 5.516843 
1 1 1    7   24    7 o   36.521   2.5189  596.276   81.677  586.386  115.446  606.187  115.572   36.216   3.5900   36.826   3.5344 -0.6103172 5.037885 
1 1 1    7   24    8 o   64.899   2.8589  1890.10  164.321  2050.84  232.795  1730.48  231.978   67.678   3.8738   62.121   4.2056 5.557060 5.717808 
1 1 1    7   24    9 o   38.949   2.5472  678.857   88.060  679.803  126.302  677.963  122.841   38.971   3.6499   38.927   3.5539 0.4457474E-01 5.094326 
1 1 1    7   24   10 o   24.323   3.6194  265.011   78.168  265.011   78.168   0.0000   0.0000   24.323   3.6194  ?   ?       ?      ? 
1 1 1    7   24   11 f  104.701   5.3186  4969.75  494.464  4969.75  494.464   0.0000   0.0000  104.701   5.3186  ?   ?       ?      ? 
1 1 1    7   24   12 o   72.085   2.6438  2391.01  156.603  2498.32  191.072  2171.40  273.335   74.771   2.8779   69.398   4.4357 5.372559 5.287502 
1 1 1    7   24   13 o   54.591   2.6209  1328.98  126.493  1174.13  171.498  1513.74  187.324   51.116   3.7784   58.066   3.6332 -6.949921 5.241799 
1 1 1    7   24   14 o   21.473   2.7769  211.996   46.278  212.680   54.454  210.216   87.810   21.809   2.8119   21.137   4.7895 0.6728401 5.553899 
1 1 1    7   24   15 o   73.902   2.6595  2477.86  163.482  2518.83  200.005  2395.39  283.780   75.005   3.0031   72.798   4.3901 2.207352 5.318980 
1 1 1    7   24   16 o   87.518   2.8664  3457.76  208.863  3462.52  254.775  3447.99  364.727   87.853   3.2660   87.182   4.7115 0.6713562 5.732763 
1 1 1    7   24   17 o   91.135   2.7239  3691.93  192.585  3635.18  222.765  3859.85  383.186   90.111   2.7841   92.159   4.6826 -2.047386 5.447756 
1 1 1    7   24   18 o   50.551   2.1995  1116.77   90.465  1074.48  107.226  1221.22  168.517   49.032   2.4628   52.069   3.6449 -3.036461 4.398922 
1 1 1    7   24   19 o   47.656   1.9690  1014.48   80.367  1005.87  100.925  1029.41  132.858   47.437   2.3961   47.876   3.1253 -0.4385490 3.938084 
1 1 1    7   24   20 o   46.721   2.1323  944.538   80.649  897.674   95.005  1065.42  152.581   44.814   2.3875   48.628   3.5337 -3.813610 4.264652 
1 1 1    7   24   21 o   48.120   1.9012  1033.25   81.235  1033.25   81.235   0.0000   0.0000   48.120   1.9012  ?   ?       ?      ? 
1 1 1    7   24   22 o   30.945   2.2042  428.276   60.566  428.276   60.566   0.0000   0.0000   30.945   2.2042  ?   ?       ?      ? 
1 1 1    7   24   23 o   23.565   1.8619  254.008   38.126  218.871   57.585  281.431   50.873   22.055   2.9404   25.076   2.2848 -3.020254 3.723788 
1 1 1    7   24   24 o   32.403   2.2509  456.632   60.742  426.379   73.022  524.584  109.439   30.806   2.6695   34.000   3.6249 -3.194561 4.501839 
1 1 1    7   24   25 o   46.028   1.7434  946.792   70.018  973.636  110.384  928.720   90.571   46.527   2.6719   45.528   2.2404 0.9987793 3.486856 
1 1 1    7   24   26 o   49.450   1.6621  1102.18   72.302  1133.19   96.724  1062.90  108.847   50.283   2.1664   48.617   2.5214 1.665379 3.324232 
1 1 1    7   24   27 o   35.803   1.4590  568.763   45.021  549.403   56.747  601.645   73.957   35.031   1.8243   36.575   2.2773 -1.543098 2.917909 
1 1 1    7   24   28 o   33.744   1.4397  497.004   41.445  462.708   51.142  562.621   70.740   32.139   1.7921   35.348   2.2538 -3.209064 2.879417 
1 1 1    7   24   29 o   8.7426   2.1255   30.026   18.521   26.457   21.955   38.836   34.493   7.8775   2.6521   9.6077   3.3223 -1.730195 4.251015 
1 1 1    7   24   30 o   43.411   1.9541  844.313   70.256  822.233   84.754  892.807  125.603   42.696   2.2356   44.127   3.2056 -1.430691 3.908173 
1 1 1    7   25    0 o   27.034   4.2066  348.604   93.695   0.0000   0.0000  348.604   93.695   27.034   4.2066   27.034   4.2066 -0.000000 0.000000 
1 1 1    7   25    1 o   34.183   2.6019  523.282   78.800  480.286  110.809  567.271  112.083   32.752   3.8102   35.615   3.5442 -2.862724 5.203797 
1 1 1    7   25    2 o   69.741   2.9764  2185.91  183.863  2354.06  259.506  2016.41  260.540   72.469   4.0329   67.013   4.3785 5.455399 5.952770 
1 1 1    7   25    3 o  103.574   3.7269  4847.39  342.244  5151.88  484.309  4543.67  483.703  106.879   5.1032  100.268   5.4329 6.611046 7.453802 
1 1 1    7   25    4 f   58.273   2.7925  1527.65  143.571  1324.42  202.185  1734.36  203.906   54.314   4.1923   62.232   3.6900 -7.917774 5.584936 
1 1 1    7   25    5 o  111.564   5.5372  5639.64  548.527   0.0000   0.0000  5639.64  548.527  ?   ?   111.564   5.5372      ?      ? 
1 1 1    7   25    6 o   85.702   4.6535  3310.95  354.124   0.0000   0.0000  3310.95  354.124  ?   ?    85.702   4.6535      ?      ? 
1 1 1    7   25    7 o   73.041   4.2702  2400.72  276.947   0.0000   0.0000  2400.72  276.947  ?   ?    73.041   4.2702      ?      ? 
1 1 1    7   25    8 o  136.691   6.5350  8567.85  793.182  8567.85  793.182   0.0000   0.0000  136.691   6.5350  ?   ?       ?      ? 
1 1 1    7   25    9 o   38.759   3.5670  673.773  122.761  673.773  122.761   0.0000   0.0000   38.759   3.5670  ?   ?       ?      ? 
1 1 1    7   25   10 o  104.173   3.7839  4957.63  347.134  5693.47  492.261  4229.74  489.595  112.078   4.9464   96.268   5.7276 15.81054 7.567832 
1 1 1    7   25   11 o   24.149   3.8566  262.353   82.696  262.353   82.696   0.0000   0.0000   24.149   3.8566  ?   ?       ?      ? 
1 1 1    7   25   12 o   42.675   3.8180  819.460  144.676   0.0000   0.0000  819.460  144.676  ?   ?    42.675   3.8180      ?      ? 
1 1 1    7   25   13 o   92.738   2.9791  3890.99  229.571  3906.67  279.728  3858.62  401.790   93.300   3.3765   92.175   4.9091 1.125076 5.958192 
1 1 1    7   25   14 o   60.221   2.3541  1646.01  119.720  1688.80  149.108  1568.38  200.837   61.443   2.7330   58.998   3.8337 2.445290 4.708171 
1 1 1    7   25   15 o  102.024   3.1477  4813.25  248.683  4917.48  290.240  4525.44  482.296  104.690   3.1223   99.359   5.4666 5.330383 6.295444 
1 1 1    7   25   16 o   50.035   2.1317  1110.12   78.372  1100.44   88.560  1145.09  168.301   49.676   2.0077   50.395   3.7611 -0.7194901 4.263424 
1 1 1    7   25   17 o   14.188   2.5367  108.819   23.978  116.424   25.335   43.460   74.270   16.164   1.7652   12.213   4.7565 3.951210 5.073441 
1 1 1    7   25   18 o   42.857   1.8938  843.776   66.749  883.361   81.531  763.309  116.243   44.494   2.0636   41.219   3.1760 3.274681 3.787549 
1 1 1    7   25   19 o   13.280   1.7032   78.609   20.085   78.609   20.085   0.0000   0.0000   13.280   1.7032  ?   ?       ?      ? 
1 1 1    7   25   20 o   66.677   2.7619  1996.24  163.518  1996.24  163.518   0.0000   0.0000   66.677   2.7619  ?   ?       ?      ? 
1 1 1    7   25   21 o   89.666   3.3703  3692.11  268.283  3638.63  374.814  3748.30  384.178   89.015   4.7420   90.316   4.7905 -1.300743 6.740621 
1 1 1    7   25   22 o   32.274   2.3667  477.796   61.949  488.503   74.383  453.553  111.921   32.996   2.5387   31.551   3.9950 1.445541 4.733403 
1 1 1    7   25   23 o   84.654   2.9735  3358.99  209.016  3531.71  258.202  3030.64  356.010   88.373   3.2905   80.935   4.9538 7.437965 5.947059 
1 1 1    7   25   24 o   11.016   2.3633   51.876   24.981   73.840   40.180   38.036   31.895   12.560   3.4818   9.4714   3.1966 3.088641 4.726631 
1 1 1    7   25   25 o   39.473   1.5254  695.283   52.365  681.978   67.270  715.742   83.418   39.034   1.9409   39.912   2.3538 -0.8785057 3.050797 
1 1 1    7   25   26 o   10.234   1.6891   56.096   13.969   64.793   15.952   27.501   28.927   12.044   1.4916   8.4237   3.0311 3.620545 3.378233 
1 1 1    7   25   27 o   25.606   1.7633  333.821   35.106  416.955   44.393  195.042   57.357   30.532   1.6375   20.681   3.1234 9.851011 3.526654 
1 1 1    7   25   28 o   32.209   1.4316  421.882   38.927  306.187   47.442  660.279   68.101   26.092   2.0477   38.326   2.0011 -12.23464 2.863160 
1 1 1    7   25   29 o   26.542   3.0237  322.103   71.262  322.103   71.262   0.0000   0.0000   26.542   3.0237  ?   ?       ?      ? 
1 1 1    7   26    0 o  115.410   5.7187  6032.26  582.753   0.0000   0.0000  6032.26  582.753  115.410   5.7187  115.410   5.7187 -0.000000 0.000000 
1 1 1    7   26    1 o   74.182   3.0694  2480.95  201.971  2349.29  285.254  2613.31  286.007   72.180   4.4507   76.185   4.2279 -4.005302 6.138721 
1 1 1    7   26    2 o  130.531   4.4824  7826.50  517.357  8625.12  731.559  7027.46  731.747  137.424   5.9952  123.638   6.6654 13.78545 8.964884 
1 1 1    7   26    3 o   51.504   2.6898  1192.51  122.792  1107.85  173.199  1278.06  174.113   49.645   3.9290   53.364   3.6745 -3.718536 5.379528 
1 1 1    7   26    4 o   47.891   2.6462  1029.98  112.490  994.282  158.262  1066.42  159.920   47.045   3.7886   48.736   3.6955 -1.690689 5.292400 
1 1 1    7   26    5 o  116.605   4.1000  6222.78  422.828  6852.81  598.584  5595.34  597.355  122.674   5.4952  110.536   6.0862 12.13807 8.199934 
1 1 1    7   26    6 o   29.384   3.6389  387.771   94.945  387.771   94.945   0.0000   0.0000   29.384   3.6389  ?   ?       ?      ? 
1 1 1    7   26    8 o   86.987   4.7280  3428.42  365.190   0.0000   0.0000  3428.42  365.190  ?   ?    86.987   4.7280      ?      ? 
1 1 1    7   26    9 o   86.241   4.7044  3370.58  360.253   0.0000   0.0000  3370.58  360.253  ?   ?    86.241   4.7044      ?      ? 
1 1 1    7   26   10 o   60.044   2.8621  1625.60  152.444  1531.71  213.893  1722.52  217.326   58.262   4.1346   61.826   3.9587 -3.563961 5.724172 
1 1 1    7   26   12 o   71.638   2.6309  2315.79  155.598  2321.90  188.420  2302.69  275.906   71.982   2.9479   71.293   4.3584 0.6887283 5.261753 
1 1 1    7   26   13 o   48.316   2.1921  981.106   88.709  863.287  106.411  1249.53  160.616   43.918   2.7287   52.714   3.4314 -8.795887 4.384125 
1 1 1    7   26   14 o   49.909   2.3336  1141.67   91.985  1169.84  108.561  1069.98  173.198   51.167   2.3895   48.652   4.0092 2.514839 4.667252 
1 1 1    7   26   15 o   51.112   2.3329  1196.02   94.695  1223.83  112.097  1126.70  176.952   52.321   2.4128   49.903   3.9934 2.418186 4.665725 
1 1 1    7   26   16 o   22.770   2.7074  264.026   38.473  277.224   42.352  201.699   92.033   24.934   1.9129   20.605   5.0657 4.328989 5.414873 
1 1 1    7   26   17 o   31.665   2.7623  507.178   64.954  576.600   78.367  354.823  116.095   35.892   2.4590   27.438   4.9471 8.453222 5.524507 
1 1 1    7   26   18 o   45.679   3.7612  945.834  152.554  945.834  152.554   0.0000   0.0000   45.679   3.7612  ?   ?       ?      ? 
1 1 1    7   26   19 o   65.861   2.9444  1977.04  172.024  2085.30  244.363  1870.68  242.210   67.688   4.0657   64.033   4.2599 3.654533 5.888708 
1 1 1    7   26   20 o   28.118   2.3682  372.718   47.436  384.214   53.589  331.104  101.958   29.318   2.0585   26.918   4.2658 2.400221 4.736483 
1 1 1    7   26   21 o   68.977   2.9992  2177.65  183.277  2361.53  260.897  1998.49  257.522   71.927   4.0850   66.027   4.3925 5.900345 5.998431 
1 1 1    7   26   22 o   34.832   2.8164  552.380   86.950  595.349  127.320  514.824  119.030   36.099   3.9720   33.564   3.9939 2.535198 5.632770 
1 1 1    7   26   23 o   32.817   2.7665  485.483   80.614  485.483   80.614   0.0000   0.0000   32.817   2.7665  ?   ?       ?      ? 
1 1 1    7   26   24 o   6.5113   1.8842  -0.4982   16.444   23.392   30.514 -10.2758   19.521   8.2364   3.0873   4.7862   2.1609 3.450140 3.768411 
1 1 1    7   26   25 o   30.076   1.5928  416.053   40.896  443.577   52.251  372.535   65.702   31.453   1.8709   28.699   2.5783 2.754728 3.185544 
1 1 1    7   26   26 o   36.331   1.4978  594.733   46.084  597.420   57.253  589.788   77.665   36.519   1.7656   36.144   2.4200 0.3752365 2.995597 
1 1 1    7   26   27 f   41.059   1.8365  745.603   56.994  729.150   65.006  800.274  118.498   40.320   1.8157   41.799   3.1927 -1.479424 3.672927 
1 1 1    7   26   28 o   56.692   2.2179  1439.25  109.528  1306.72  139.567  1651.73  176.718   53.485   2.9388   59.898   3.3226 -6.413891 4.435792 
1 1 1    7   27    0 o   5.5084   3.6779 -16.5668   49.263   0.0000   0.0000 -16.5668   49.263   5.5084   3.6779   5.5084   3.6779 -0.000000 0.000000 
1 1 1    7   27    1 f   71.000   3.0180  2276.35  190.238  2316.78  268.828  2235.79  269.249   71.643   4.2259   70.356   4.3099 1.286667 6.035974 
1 1 1    7   27    2 o   24.269   2.8495  269.121   60.043  250.463   83.973  288.640   85.888   23.213   4.2299   25.325   3.8194 -2.112137 5.699062 
1 1 1    7   27    3 o   25.511   2.7485  293.607   62.133  306.651   86.538  279.728   89.264   26.110   3.7326   24.911   4.0356 1.199768 5.497088 
1 1 1    7   27    4 o   55.544   3.9442  1389.92  194.531  1389.92  194.531   0.0000   0.0000   55.544   3.9442  ?   ?       ?      ? 
1 1 1    7   27    5 o   67.595   4.1698  2062.40  250.273  2062.40  250.273   0.0000   0.0000   67.595   4.1698  ?   ?       ?      ? 
1 1 1    7   27    6 o   46.431   2.6675  977.940  108.422  1172.01  154.071  787.553  152.602   51.091   3.3962   41.772   4.1143 9.319008 5.334912 
1 1 1    7   27    7 o   13.854   3.0404   86.317   41.427   96.135   58.921   76.719   58.259   14.468   4.2837   13.240   4.3158 1.227596 6.080757 
1 1 1    7   27    8 o  125.900   4.3888  7329.79  490.225  6991.29  692.806  7669.24  693.760  122.871   6.3500  128.928   6.0600 -6.057289 8.777651 
1 1 1    7   27    9 o  101.201   5.2611  4684.21  472.763  4684.21  472.763   0.0000   0.0000  101.201   5.2611  ?   ?       ?      ? 
1 1 1    7   27   10 o   69.218   4.2983  2170.07  264.183   0.0000   0.0000  2170.07  264.183  ?   ?    69.218   4.2983      ?      ? 
1 1 1    7   27   11 o   21.672   3.0193  213.326   54.059  197.049   66.943  243.835   91.652   20.587   3.8021   22.758   4.6914 -2.170885 6.038687 
1 1 1    7   27   12 o   46.281   2.3265  957.104   95.608  957.104   95.608   0.0000   0.0000   46.281   2.3265  ?   ?       ?      ? 
1 1 1    7   27   13 o   19.833   2.4992  150.663   31.212  138.672   33.531  228.456   85.406   17.626   2.1425   22.040   4.5159 -4.414198 4.998375 
1 1 1    7   27   14 o   27.551   1.6655  339.418   39.281  339.678   49.408  338.972   64.759   27.590   2.0168   27.511   2.6510 0.7924461E-01 3.330939 
1 1 1    7   27   15 o   19.954   3.1762  177.819   54.426  130.756   69.138  254.508   88.256   16.648   4.5481   23.261   4.4348 -6.613541 6.352433 
1 1 1    7   27   16 o   73.807   4.4399  2490.01  290.973  2490.01  290.973   0.0000   0.0000   73.807   4.4399  ?   ?       ?      ? 
1 1 1    7   27   17 o   41.800   3.7710  792.529  139.963  792.529  139.963   0.0000   0.0000   41.800   3.7710  ?   ?       ?      ? 
1 1 1    7   27   18 o   27.054   2.8586  370.474   57.895  416.835   69.702  267.335  103.964   30.479   2.5755   23.630   5.1041 6.848953 5.717108 
1 1 1    7   27   19 o   34.198   2.0052  533.137   59.983  619.909   83.372  440.021   86.366   37.168   2.5262   31.228   3.1147 5.939934 4.010379 
1 1 1    7   27   20 o   35.435   2.4101  580.545   69.986  600.758   85.010  538.029  123.291   36.560   2.6186   34.310   4.0469 2.250404 4.820270 
1 1 1    7   27   21 o   26.106   3.0430  335.581   65.292  422.641   87.733  227.508   97.749   30.541   3.2351   21.671   5.1549 8.870523 6.085977 
1 1 1    7   27   22 o   32.862   2.3103  508.405   56.933  525.320   65.667  457.199  114.252   34.219   2.1612   31.505   4.0841 2.713655 4.620659 
1 1 1    7   27   23 o   38.426   2.0656  671.042   70.236  744.168  100.480  601.176   98.215   40.511   2.7933   36.340   3.0437 4.170551 4.131212 
1 1 1    7   27   24 o   22.210   2.9302  243.339   44.410  216.434   99.840  249.975   49.585   20.874   5.3590   23.545   2.3717 -2.670601 5.860417 
1 1 1    7   27   25 o   15.268   2.5094  113.168   33.620   88.804   49.106  134.665   46.126   13.639   3.8735   16.898   3.1912 -3.258420 5.018745 
1 1 1    7   27   26 o   7.6632   2.7342   23.091   23.491   23.091   23.491   0.0000   0.0000   7.6632   2.7342  ?   ?       ?      ? 
1 1 1    7   27   27 o   39.605   4.2575  739.187  149.722  739.187  149.722   0.0000   0.0000   39.605   4.2575  ?   ?       ?      ? 
1 1 1    7   28    0 o  129.833   6.3043  7697.03  722.882   0.0000   0.0000  7697.03  722.882  129.833   6.3043  129.833   6.3043 -0.000000 0.000000 
1 1 1    7   28    1 o   35.716   3.6901  574.750  117.026  574.750  117.026   0.0000   0.0000   35.716   3.6901  ?   ?       ?      ? 
1 1 1    7   28    3 o   33.352   3.6815  501.149  109.026  501.149  109.026   0.0000   0.0000   33.352   3.6815  ?   ?       ?      ? 
1 1 1    7   28    4 o   12.563   2.7379   45.992   44.135 -61.3398   64.902  138.320   60.195   7.9619   3.7179   17.164   4.0201 -9.202568 5.475791 
1 1 1    7   28    5 o   59.016   2.8477  1573.28  149.202  1544.07  208.641  1603.85  213.447   58.458   4.0195   59.574   4.0350 -1.116741 5.695415 
1 1 1    7   28    6 o   37.238   2.7418  636.245   89.108  723.149  121.603  535.465  130.952   40.098   3.4153   34.377   4.2900 5.721169 5.483520 
1 1 1    7   28    7 o   59.919   2.8726  1623.44  152.765  1557.71  213.337  1692.62  218.854   58.666   4.0954   61.172   4.0292 -2.506485 5.745129 
1 1 1    7   28    8 f   18.910   3.4609  167.892   58.196  157.112   77.324  181.977   88.384   18.233   4.7341   19.586   5.0498 -1.352171 6.921856 
1 1 1    7   28    9 o   15.664   5.1312  108.725   82.315   0.0000   0.0000  108.725   82.315  ?   ?    15.664   5.1312      ?      ? 
1 1 1    7   28   10 o   42.287   3.9435  808.554  148.074   0.0000   0.0000  808.554  148.074  ?   ?    42.287   3.9435      ?      ? 
1 1 1    7   28   11 o   11.883   2.7312   49.484   21.174   47.215   22.091   75.140   74.278   10.075   2.4849   13.691   4.8644 -3.615692 5.462303 
1 1 1    7   28   12 o   39.263   3.9567  699.529  137.945   0.0000   0.0000  699.529  137.945  ?   ?    39.263   3.9567      ?      ? 
1 1 1    7   28   15 o   42.864   2.3512  822.681   89.489  822.681   89.489   0.0000   0.0000   42.864   2.3512  ?   ?       ?      ? 
1 1 1    7   28   16 o   15.423   2.9127   76.834   41.991   24.262   49.537  211.049   79.151   9.7340   3.8562   21.111   4.3665 -11.37730 5.825467 
1 1 1    7   28   17 o   12.732   3.0686   62.675   37.053   54.854   42.607   86.941   75.051   11.213   3.6925   14.251   4.9021 -3.038145 6.137216 
1 1 1    7   28   18 o   51.649   2.4615  1235.53  104.760  1282.91  127.967  1139.27  182.413   53.403   2.6986   49.895   4.1173 3.508667 4.922921 
1 1 1    7   28   19 o   37.965   2.4978  691.647   75.840  751.118   91.990  565.449  134.002   40.875   2.5345   35.056   4.3049 5.818848 4.995618 
1 1 1    7   28   20 o   42.025   2.3583  794.213   82.902  776.484  101.036  830.744  145.030   41.478   2.7433   42.572   3.8367 -1.093929 4.716531 
1 1 1    7   28   21 o   50.811   2.2436  1196.41   98.411  1276.61  127.980  1080.38  153.936   53.107   2.7140   48.515   3.5734 4.591610 4.487173 
1 1 1    7   28   22 o   7.6855   2.4807 -22.9479   33.104 -20.3665   38.444 -30.3524   65.110   6.6607   3.0175   8.7103   3.9382 -2.049617 4.961339 
1 1 1    7   28   23 o   11.619   2.9677   55.348   37.516   62.141   44.311   38.152   70.502   11.688   3.7600   11.550   4.5925 0.1376390 5.935407 
1 1 1    7   28   24 o   23.171   3.0688  245.351   63.139  245.351   63.139   0.0000   0.0000   23.171   3.0688  ?   ?       ?      ? 
1 1 1    7   28   25 f   10.839   3.2701   54.647   34.100   54.647   34.100   0.0000   0.0000   10.839   3.2701  ?   ?       ?      ? 
1 1 1    7   29    1 o   23.772   4.2398  263.448   86.211   0.0000   0.0000  263.448   86.211  ?   ?    23.772   4.2398      ?      ? 
1 1 1    7   29    2 o   28.346   2.7406  363.915   68.406  306.942   95.591  423.713   97.932   26.032   4.1355   30.659   3.5973 -4.627459 5.481130 
1 1 1    7   29    3 o   41.205   2.7653  765.219   99.874  610.447  136.814  941.791  146.132   36.701   4.1982   45.709   3.6004 -9.008259 5.530661 
1 1 1    7   29    4 f   81.502   3.2947  3027.50  237.898  2785.45  335.052  3273.60  337.841   78.138   4.8291   84.866   4.4833 -6.728050 6.589382 
1 1 1    7   29    5 o   27.870   2.9757  352.682   70.700  272.690   94.987  452.049  105.867   24.101   4.6065   31.640   3.7683 -7.538656 5.951445 
1 1 1    7   29    6 o   23.501   2.8278  298.415   47.747  173.534   90.097  347.184   56.304   19.128   5.1779   27.874   2.2749 -8.745806 5.655616 
1 1 1    7   29    7 o   89.389   3.5332  3662.97  280.311  3582.45  389.328  3749.64  403.913   88.391   4.9605   90.388   5.0326 -1.996986 7.066350 
1 1 1    7   29    8 o   24.714   4.7736  288.591  100.964   0.0000   0.0000  288.591  100.964  ?   ?    24.714   4.7736      ?      ? 
1 1 1    7   29    9 o   42.191   3.9869  808.794  149.359   0.0000   0.0000  808.794  149.359  ?   ?    42.191   3.9869      ?      ? 
1 1 1    7   29   10 o   68.741   2.9664  2152.80  180.954  2175.87  261.089  2131.47  251.022   69.069   4.2572   68.413   4.1322 0.6556931 5.932851 
1 1 1    7   29   11 o   48.009   2.0361  1027.27   84.970  994.138  108.753  1079.19  136.138   47.078   2.6016   48.939   3.1328 -1.860367 4.072208 
1 1 1    7   29   12 o   38.072   2.6208  650.381   88.599  650.381   88.599   0.0000   0.0000   38.072   2.6208  ?   ?       ?      ? 
1 1 1    7   29   13 o   30.511   2.6364  417.986   71.424  417.986   71.424   0.0000   0.0000   30.511   2.6364  ?   ?       ?      ? 
1 1 1    7   29   14 o   25.073   2.9007  283.058   64.581  283.058   64.581   0.0000   0.0000   25.073   2.9007  ?   ?       ?      ? 
1 1 1    7   29   15 o   36.812   2.7078  613.193   88.114  538.528  119.989  700.588  129.814   34.370   3.9316   39.255   3.7243 -4.884560 5.415548 
1 1 1    7   29   16 f   73.266   4.4541  2472.18  289.768   0.0000   0.0000  2472.18  289.768  ?   ?    73.266   4.4541      ?      ? 
1 1 1    7   29   17 o   29.945   2.9173  461.398   64.844  529.103   78.537  316.401  114.932   34.295   2.5791   25.595   5.2336 8.699556 5.834574 
1 1 1    7   29   18 o   37.815   2.0463  652.021   68.105  703.411   92.989  592.557  100.027   39.492   2.6518   36.139   3.1172 3.352894 4.092529 
1 1 1    7   29   19 o   21.519   3.0433  235.386   51.925  259.523   62.297  180.456   93.979   23.904   2.9350   19.135   5.3323 4.769230 6.086660 
1 1 1    7   29   20 o   43.899   2.5418  936.123   89.485  1022.94  109.095  757.601  156.439   47.557   2.5835   40.241   4.3782 7.316822 5.083583 
1 1 1    7   29   21 o   29.765   2.9190  458.103   65.204  525.631   79.530  319.638  113.883   34.068   2.6290   25.462   5.2125 8.605877 5.837983 
1 1 1    7   29   22 o   30.448   3.9506  431.613  106.810  431.613  106.810   0.0000   0.0000   30.448   3.9506  ?   ?       ?      ? 
1 1 1    7   29   23 o   19.574   4.3393  186.726   73.441  186.726   73.441   0.0000   0.0000   19.574   4.3393  ?   ?       ?      ? 
1 1 1    7   30    0 o   32.210   4.0293  486.906  110.360   0.0000   0.0000  486.906  110.360   32.210   4.0293   32.210   4.0293 -0.000000 0.000000 
1 1 1    7   30    1 o   32.434   2.8643  487.151   80.885  552.909  109.721  408.879  119.706   34.968   3.5338   29.900   4.5088 5.067532 5.728599 
1 1 1    7   30    2 o   36.661   4.0819  611.503  132.875   0.0000   0.0000  611.503  132.875  ?   ?    36.661   4.0819      ?      ? 
1 1 1    7   30    3 o   29.506   4.2776  397.122  112.074   0.0000   0.0000  397.122  112.074  ?   ?    29.506   4.2776      ?      ? 
1 1 1    7   30    4 o   28.752   2.8529  376.821   72.404  383.963   97.834  368.173  107.659   29.095   3.7869   28.409   4.2678 0.6856918 5.705705 
1 1 1    7   30    5 o   14.938   3.3596   93.124   50.280   62.085   64.501  141.195   80.270   12.582   4.5262   17.294   4.9660 -4.712115 6.719218 
1 1 1    7   30    6 o   15.716   3.1799  115.767   46.818  129.203   66.122  102.257   66.301   16.528   4.4198   14.905   4.5730 1.622550 6.359807 
1 1 1    7   30    7 o   27.380   4.3591  342.508  105.978   0.0000   0.0000  342.508  105.978  ?   ?    27.380   4.3591      ?      ? 
1 1 1    7   30    8 o   70.417   3.0978  2268.45  193.585  2323.07  271.742  2212.17  275.846   71.320   4.2910   69.514   4.4690 1.805099 6.195543 
1 1 1    7   30    9 o   38.888   2.3012  657.140   73.218  619.438   86.835  749.882  136.192   37.145   2.6328   40.631   3.7749 -3.486683 4.602325 
1 1 1    7   30   10 o   29.572   2.0217  390.897   53.086  390.897   53.086   0.0000   0.0000   29.572   2.0217  ?   ?       ?      ? 
1 1 1    7   30   11 o   66.881   2.8209  2012.62  167.524  2012.62  167.524   0.0000   0.0000   66.881   2.8209  ?   ?       ?      ? 
1 1 1    7   30   12 o   32.589   2.3188  473.767   54.659  468.996   61.411  491.955  119.900   32.373   2.1364   32.805   4.1161 -0.4323845 4.637546 
1 1 1    7   30   13 o   40.266   1.9719  726.101   69.925  699.038   92.413  762.349  106.950   39.424   2.6399   41.109   2.9299 -1.685272 3.943808 
1 1 1    7   30   14 o   26.540   2.9545  321.525   69.315  303.967   92.866  343.611  104.154   25.751   4.0614   27.329   4.2921 -1.577688 5.909016 
1 1 1    7   30   15 o   52.152   2.7320  1226.64  126.512  1226.64  126.512   0.0000   0.0000   52.152   2.7320  ?   ?       ?      ? 
1 1 1    7   30   16 o   41.035   2.5368  808.745   83.498  871.640  101.265  675.164  147.579   43.949   2.5949   38.122   4.3598 5.827122 5.073586 
1 1 1    7   30   17 o   29.176   2.9726  398.718   76.506  432.604  105.866  361.675  110.687   30.576   3.8993   27.776   4.4880 2.800861 5.945268 
1 1 1    7   30   18 o   37.096   2.8272  638.315   92.677  561.593  129.380  719.169  132.819   34.725   4.1960   39.466   3.7901 -4.741005 5.654334 
1 1 1    7   30   19 o   19.293   2.8093  173.146   35.994  171.831   39.359  179.870   88.970   19.525   2.2702   19.061   5.1395 0.4641304 5.618521 
1 1 1    7   30   20 o   46.494   2.4748  978.018  102.168  978.018  102.168   0.0000   0.0000   46.494   2.4748  ?   ?       ?      ? 
1 1 1    7   30   21 o   45.012   3.9451  944.790  157.680  944.790  157.680   0.0000   0.0000   45.012   3.9451  ?   ?       ?      ? 
1 1 1    7   31    0 o   57.816   4.2199  1528.78  213.984   0.0000   0.0000  1528.78  213.984   57.816   4.2199   57.816   4.2199 -0.000000 0.000000 
1 1 1    7   31    1 o   35.793   3.0519  600.137   93.140  786.907  131.736  413.461  131.703   41.668   3.5606   29.918   4.9577 11.74994 6.103762 
1 1 1    7   31    2 o   39.635   2.8751  717.291  101.052  752.027  142.133  681.786  143.699   40.639   3.9388   38.631   4.1892 2.007679 5.750101 
1 1 1    7   31    3 o   26.483   3.0601  321.089   70.081  283.512   93.325  369.679  106.124   24.524   4.4495   28.441   4.2023 -3.916727 6.120217 
1 1 1    7   31    4 o   45.308   2.7915  934.303  111.614  802.631  154.656  1077.43  161.242   41.917   4.1552   48.699   3.7289 -6.781727 5.583018 
1 1 1    7   31    5 o   33.050   4.1194  498.805  120.890   0.0000   0.0000  498.805  120.890  ?   ?    33.050   4.1194      ?      ? 
1 1 1    7   31    6 o   86.025   4.8911  3418.63  373.612   0.0000   0.0000  3418.63  373.612  ?   ?    86.025   4.8911      ?      ? 
1 1 1    7   31    7 o   36.807   2.7750  616.643   90.456  606.873  123.144  628.093  133.308   36.521   3.7974   37.093   4.0475 -0.5718613 5.549989 
1 1 1    7   31    8 o   64.263   2.7761  1858.69  158.410  1858.69  158.410   0.0000   0.0000   64.263   2.7761  ?   ?       ?      ? 
1 1 1    7   31    9 o   31.423   2.0927  441.970   58.391  441.970   58.391   0.0000   0.0000   31.423   2.0927  ?   ?       ?      ? 
1 1 1    7   31   10 o   62.340   2.5541  1749.36  130.961  1717.00  157.352  1822.31  236.238   61.696   2.8723   62.984   4.2241 -1.288784 5.108142 
1 1 1    7   31   11 o   24.333   2.9775  294.828   54.085  315.789   63.516  239.543  103.154   26.476   2.7018   22.191   5.3068 4.285107 5.954970 
1 1 1    7   31   12 o   24.965   2.8828  320.431   45.881  337.253   50.910  247.676  105.878   27.430   2.0902   22.500   5.3734 4.930164 5.765645 
1 1 1    7   31   13 o   13.722   2.7531   41.309   24.071   27.502   25.241  179.962   79.986   8.1929   2.8414   19.251   4.7163 -11.05863 5.506102 
1 1 1    7   31   14 o   43.589   2.1527  878.816   81.412  946.335  107.179  786.725  125.171   45.734   2.6393   41.443   3.4014 4.290543 4.305312 
1 1 1    7   31   15 o   34.622   2.6544  587.634   72.430  640.700   87.304  470.462  129.730   37.628   2.6130   31.616   4.6212 6.012634 5.308767 
1 1 1    7   31   16 o   50.372   2.7668  1150.84  123.752  1150.84  123.752   0.0000   0.0000   50.372   2.7668  ?   ?       ?      ? 
1 1 1    7   31   17 o   11.323   2.8700   53.527   37.883   75.247   43.774 -11.2618   75.603   12.618   3.6800   10.027   4.4052 2.590629 5.740088 
1 1 1    7   31   18 o   63.953   4.3630  1923.44  247.762  1923.44  247.762   0.0000   0.0000   63.953   4.3630  ?   ?       ?      ? 
1 1 1    7   32    0 o   44.087   4.2041  900.216  161.137   0.0000   0.0000  900.216  161.137   44.087   4.2041   44.087   4.2041 -0.000000 0.000000 
1 1 1    7   32    1 o   72.374   4.5398  2417.32  291.746   0.0000   0.0000  2417.32  291.746  ?   ?    72.374   4.5398      ?      ? 
1 1 1    7   32    2 o   28.539   3.4283  394.316   81.151  229.223  112.712  572.011  116.935   21.652   5.7614   35.426   3.7174 -13.77333 6.856590 
1 1 1    7   32    3 o   14.138   3.5736   80.812   57.482  102.339   80.032   57.874   82.614   15.138   5.0638   13.139   5.0439 1.998775 7.147195 
1 1 1    7   32    4 o   17.555   3.5823  126.829   65.179  247.385   99.940   37.598   85.981   22.625   5.0971   12.486   5.0349 10.13821 7.164501 
1 1 1    7   32    6 o   25.907   3.9829  307.655   91.623  307.655   91.623   0.0000   0.0000   25.907   3.9829  ?   ?       ?      ? 
1 1 1    7   32    7 o   9.1875   1.5719   62.524   10.316   68.447   10.431 -203.1200   69.857   12.405   0.9470   5.9705   2.9979 6.434089 3.143883 
1 1 1    7   32    8 o   39.912   2.6324  734.507   92.534  781.206  125.955  679.750  136.392   41.394   3.4269   38.431   3.9969 2.962559 5.264844 
1 1 1    7   32    9 o   35.448   2.9459  608.802   87.998  725.791  116.241  451.754  134.681   39.904   3.2806   30.993   4.8940 8.911194 5.891825 
1 1 1    7   32   10 o   29.712   2.3533  387.574   49.184  377.583   54.567  430.853  113.566   28.988   2.1200   30.437   4.2021 -1.449022 4.706549 
1 1 1    7   32   11 o   32.298   2.5389  478.949   65.554  477.684   77.505  482.130  122.879   32.472   2.6880   32.123   4.3079 0.3487053 5.077773 
1 1 1    7   32   12 o   19.396   3.0835  211.137   49.595  252.377   57.943   98.143   95.912   23.592   2.7660   15.199   5.5120 8.392752 6.167095 
1 1 1    7   32   13 o   22.283   2.9639  231.348   51.188  226.462   59.884  244.603   98.632   22.297   3.0247   22.270   5.0980 0.2754593E-01 5.927703 
1 1 1    7   32   14 o   21.553   2.0059  229.014   34.284  269.467   43.694  164.219   55.299   24.486   2.0097   18.621   3.4722 5.864283 4.011862 
1 1 1    7   32   15 o   25.133   2.4198  276.892   50.999  333.210   91.263  251.320   61.497   26.789   3.8366   23.477   2.9501 3.312649 4.839687 
1 1 1    7   32   16 o   59.148   4.2829  1644.14  224.942  1644.14  224.942   0.0000   0.0000   59.148   4.2829  ?   ?       ?      ? 
1 1 1    7   32   17 o   37.710   4.0456  666.141  135.467  666.141  135.467   0.0000   0.0000   37.710   4.0456  ?   ?       ?      ? 
1 1 1    7   33    0 f   16.036   6.5950  166.248   92.893   0.0000   0.0000  166.248   92.893   16.036   6.5950   16.036   6.5950 -0.000000 0.000000 
1 1 1    7   33    1 o   44.712   2.9295  928.172  116.157  872.887  163.811  984.083  164.735   43.317   4.2589   46.107   4.0238 -2.789429 5.859097 
1 1 1    7   33    2 o   38.050   3.3943  712.983  102.701  413.400  143.841  1024.53  146.684   28.827   5.8200   47.274   3.4944 -18.44706 6.788515 
1 1 1    7   33    3 o   39.227   4.3893  718.888  152.885  718.888  152.885   0.0000   0.0000   39.227   4.3893  ?   ?       ?      ? 
1 1 1    7   33    5 o   34.969   3.0949  569.424   95.268  677.766  139.589  474.956  130.345   38.171   4.1184   31.767   4.6209 6.404221 6.189863 
1 1 1    7   33    6 o   13.557   2.7177   85.938   25.212   88.562   26.529   61.468   81.012   14.034   2.1289   13.080   5.0010 0.9535999 5.435304 
1 1 1    7   33    7 o   40.194   2.5500  765.930   81.342  798.208   96.934  689.102  149.550   42.008   2.5987   38.380   4.3883 3.627682 5.100066 
1 1 1    7   33    8 o   8.1173   2.3541   20.425   17.350   24.832   17.826 -58.8558   75.612   7.4859   2.3824   8.7487   4.0610 -1.262845 4.708215 
1 1 1    7   33    9 o   58.647   2.7382  1677.67  125.059  1792.70  148.713  1399.84  231.113   62.906   2.6624   54.388   4.7856 8.518154 5.476354 
1 1 1    7   33   10 o   27.558   2.3713  348.656   55.328  348.862   93.316  348.545   68.707   27.425   3.8320   27.692   2.7942 -0.2664509 4.742537 
1 1 1    7   33   11 o   19.942   5.2904  198.725   95.220   0.0000   0.0000  198.725   95.220  ?   ?    19.942   5.2904      ?      ? 
1 1 1    7   33   12 o   30.313   3.2876  447.223   84.045  548.755  117.961  342.544  119.775   34.365   3.8658   26.262   5.3187 8.103304 6.575199 
1 1 1    7   33   13 o   27.524   2.9040  387.655   59.461  295.565  108.910  426.761   70.972   24.379   5.1904   30.669   2.6062 -6.290548 5.807947 
1 1 1    7   33   14 o   12.188   4.7318   50.663   73.325   50.663   73.325   0.0000   0.0000   12.188   4.7318  ?   ?       ?      ? 
1 1 1    7   34    1 o   23.789   5.1209  279.743  104.968  279.743  104.968   0.0000   0.0000   23.789   5.1209  ?   ?       ?      ? 
1 1 1    7   34    2 o   39.372   4.4840  730.398  156.764  730.398  156.764   0.0000   0.0000   39.372   4.4840  ?   ?       ?      ? 
1 1 1    7   34    3 o   17.371   5.3003  147.921   89.214   0.0000   0.0000  147.921   89.214  ?   ?    17.371   5.3003      ?      ? 
1 1 1    7   34    4 o   28.427   3.4235  386.307   84.348  433.179  125.619  347.826  113.822   30.225   4.6807   26.630   4.9972 3.595381 6.846961 
1 1 1    7   34    5 o   38.986   2.9905  716.327  102.499  824.779  144.786  607.365  145.126   42.129   3.8705   35.843   4.5599 6.285515 5.981090 
1 1 1    7   34    6 o   27.627   3.0048  390.086   61.356  425.019   72.669  303.358  114.502   30.602   2.6743   24.653   5.3818 5.949551 6.009624 
1 1 1    7   34    7 o   50.720   4.1905  1204.76  188.723  1204.76  188.723   0.0000   0.0000   50.720   4.1905  ?   ?       ?      ? 
1 1 1    7   34    8 o   47.647   4.1545  1063.16  175.765  1063.16  175.765   0.0000   0.0000   47.647   4.1545  ?   ?       ?      ? 
1 1 1    7   34    9 o   52.257   3.0104  1284.82  139.621  1241.75  197.351  1327.97  197.557   51.330   4.3300   53.185   4.1833 -1.854897 6.020719 
1 1 1    7   34   10 o   20.935   3.8568  226.568   74.052  165.138  111.052  275.752   99.368   18.246   5.9591   23.624   4.8979 -5.377348 7.713641 
1 1 1    7   35    0 o   6.3756   4.3339 -36.8501   74.459   0.0000   0.0000 -36.8501   74.459   6.3756   4.3339   6.3756   4.3339 -0.000000 0.000000 
1 1 1    7   35    1 o   24.258   5.1416  293.098  107.312   0.0000   0.0000  293.098  107.312  ?   ?    24.258   5.1416      ?      ? 
1 1 1    7   35    2 o   10.493   4.5105   3.7735   75.739   0.0000   0.0000   3.7735   75.739  ?   ?    10.493   4.5105      ?      ? 
1 1 1    7   35    3 o   23.632   3.7199  285.505   77.583  211.987  117.576  342.203  103.253   20.338   6.0579   26.925   4.3187 -6.587429 7.439712 
1 1 1    8    0    1 o  157.674   6.8831 11114.00  959.495   0.0000   0.0000 11114.00  959.495  157.674   6.8831  157.674   6.8831 -0.000000 0.000000 
1 1 1    8    0    2 o   28.785   1.7362  371.900   44.007  371.900   44.007   0.0000   0.0000   28.785   1.7362   28.785   1.7362 -0.000000 0.000000 
1 1 1    8    0    3 o   86.397   2.9238  3326.05  223.716  3326.05  223.716   0.0000   0.0000   86.397   2.9238   86.397   2.9238 -0.000000 0.000000 
1 1 1    8    0    4 f  174.795   4.5974 13598.01  671.184 13525.81  822.127 13742.29  1162.25  174.245   5.3249  175.346   7.4960 -0.000000 0.000000 
1 1 1    8    0    5 o   37.694   1.9066  642.416   62.728  713.568   88.828  571.638   88.594   39.848   2.5340   35.541   2.8495 -0.000000 0.000000 
1 1 1    8    0    6 o  128.395   4.0563  7368.14  460.334  7436.88  651.009  7299.40  651.012  129.002   5.7088  127.789   5.7640 -0.000000 0.000000 
1 1 1    8    0    7 o  424.690   17.874 81034.83  6713.19   0.0000   0.0000 81034.83  6713.19  424.690   17.874  424.690   17.874 -0.000000 0.000000 
1 1 1    8    0    8 o   12.335   1.8791   74.563   16.591   80.075   30.406   72.225   19.798   12.357   3.2068   12.312   1.9597 -0.000000 0.000000 
1 1 1    8    0    9 o   73.549   2.6468  2422.12  171.690  2533.30  243.013  2311.32  242.601   75.262   3.6560   71.837   3.8281 -0.000000 0.000000 
1 1 1    8    0   10 o  122.555   5.5336  6714.23  599.377  6714.23  599.377   0.0000   0.0000  122.555   5.5336  122.555   5.5336 -0.000000 0.000000 
1 1 1    8    0   11 o   21.400   2.7246  213.033   49.482  213.033   49.482   0.0000   0.0000   21.400   2.7246   21.400   2.7246 -0.000000 0.000000 
1 1 1    8    0   12 o   62.148   3.4149  1730.79  187.145  1730.79  187.145   0.0000   0.0000   62.148   3.4149   62.148   3.4149 -0.000000 0.000000 
1 1 1    8    0   13 o  175.859   7.6423 13832.17  1188.24 13832.17  1188.24   0.0000   0.0000  175.859   7.6423  175.859   7.6423 -0.000000 0.000000 
1 1 1    8    0   14 o  311.246   13.208 43550.22  3635.23 43550.22  3635.23   0.0000   0.0000  311.246   13.208  311.246   13.208 -0.000000 0.000000 
1 1 1    8    0   15 o  104.026   3.4515  4844.28  316.984  4679.06  450.814  5005.84  445.796  102.241   4.9929  105.811   4.7668 -0.000000 0.000000 
1 1 1    8    0   16 o  361.229   15.337 58960.80  4899.04   0.0000   0.0000 58960.80  4899.04  361.229   15.337  361.229   15.337 -0.000000 0.000000 
1 1 1    8    0   17 o  122.225   5.7459  6688.94  620.462  6688.94  620.462   0.0000   0.0000  122.225   5.7459  122.225   5.7459 -0.000000 0.000000 
1 1 1    8    0   18 o  287.796   8.8353 37412.63  2246.75 36223.88  3193.27 38578.02  3161.73  283.139   12.760  292.453   12.224 -0.000000 0.000000 
1 1 1    8    0   19 o  300.391   7.8147 40729.08  1958.06 40962.40  2403.13 40268.21  3377.43  302.378   8.9682  298.403   12.800 -0.000000 0.000000 
1 1 1    8    0   20 o   76.638   4.3058  2636.42  290.900  2636.42  290.900   0.0000   0.0000   76.638   4.3058   76.638   4.3058 -0.000000 0.000000 
1 1 1    8    0   21 o   95.620   2.8783  4144.42  231.027  4278.65  287.791  3901.15  387.432   97.951   3.3175   93.289   4.7044 -0.000000 0.000000 
1 1 1    8    0   22 o  162.514   4.3603 11612.59  599.823 11132.11  739.694 12535.27  1025.03  157.849   5.2909  167.179   6.9322 -0.000000 0.000000 
1 1 1    8    0   23 o   40.560   1.7733  718.004   61.264  661.130   76.249  821.594  102.905   38.381   2.2552   42.739   2.7373 -0.000000 0.000000 
1 1 1    8    0   24 o   35.960   2.2594  581.203   71.492  581.203   71.492   0.0000   0.0000   35.960   2.2594   35.960   2.2594 -0.000000 0.000000 
1 1 1    8    0   25 o  244.180   7.4011 26722.20  1601.36 26722.20  1601.36   0.0000   0.0000  244.180   7.4011  244.180   7.4011 -0.000000 0.000000 
1 1 1    8    0   26 o   25.851   1.5927  303.281   35.821  332.287   51.600  276.299   49.768   27.089   2.1776   24.613   2.3248 -0.000000 0.000000 
1 1 1    8    0   27 o  111.799   3.7276  5609.44  367.998  5758.07  530.381  5471.47  511.015  113.227   5.3018  110.370   5.2413 -0.000000 0.000000 
1 1 1    8    0   28 o   9.6612   3.0360   60.169   27.571   55.645   43.773   63.144   35.496   9.2098   4.5123   10.113   4.0630 -0.000000 0.000000 
1 1 1    8    0   29 o   79.205   2.9156  2815.02  203.577  2970.39  295.389  2674.46  280.956   81.301   4.1159   77.109   4.1305 -0.000000 0.000000 
1 1 1    8    0   30 o   90.480   3.2547  3662.20  260.721  3662.20  260.721   0.0000   0.0000   90.480   3.2547   90.480   3.2547 -0.000000 0.000000 
1 1 1    8    0   31 o  140.174   3.9160  8887.99  459.765  8913.42  566.642  8838.99  786.582  140.865   4.5409  139.484   6.3813 -0.000000 0.000000 
1 1 1    8    0   32 o   24.487   1.8033  266.290   37.353  233.814   47.200  320.710   61.100   22.535   2.4304   26.440   2.6646 -0.000000 0.000000 
1 1 1    8    0   33 o   13.545   2.5157  110.466   26.910  146.260   34.926   58.171   42.216   17.679   2.3389   9.4109   4.4548 -0.000000 0.000000 
1 1 1    8    0   34 o   23.461   1.8837  248.624   37.328  223.207   47.848  288.150   59.667   21.952   2.5436   24.970   2.7791 -0.000000 0.000000 
1 1 1    8    0   35 o  116.989   3.9794  6161.41  412.300  6161.41  412.300   0.0000   0.0000  116.989   3.9794  116.989   3.9794 -0.000000 0.000000 
1 1 1    8    0   36 o   15.196   4.7891  130.303   56.782  130.303   56.782   0.0000   0.0000   15.196   4.7891   15.196   4.7891 -0.000000 0.000000 
1 1 1    8    0   37 o   60.061   2.6463  1638.95  139.161  1635.25  207.148  1642.01  187.869   59.928   3.9317   60.194   3.5430 -0.000000 0.000000 
1 1 1    8    0   38 o   55.724   2.6310  1416.73  128.262  1395.44  189.588  1434.69  174.172   55.258   3.9088   56.190   3.5226 -0.000000 0.000000 
1 1 1    8    0   39 o   20.360   3.6400  203.254   59.543  203.254   59.543   0.0000   0.0000   20.360   3.6400   20.360   3.6400 -0.000000 0.000000 
1 1 1    8    0   40 o   37.006   2.0715  637.214   63.404  662.899   79.101  591.051  106.043   38.282   2.3472   35.730   3.4140 -0.000000 0.000000 
1 1 1    8    0   41 o   39.988   2.0273  718.599   68.933  686.460   86.556  774.333  113.983   38.886   2.5314   41.090   3.1673 -0.000000 0.000000 
1 1 1    8    1    0 o  146.981   6.4552  9656.78  838.776   0.0000   0.0000  9656.78  838.776  146.981   6.4552  146.981   6.4552 -0.000000 0.000000 
1 1 1    8    1    1 o  225.058   5.8428 22604.98  1099.55 22446.54  1904.78 22684.16  1346.55  224.334   9.5623  225.782   6.7166 -1.447815 11.68552 
1 1 1    8    1    2 o  322.824   7.7776 46405.93  2229.45   0.0000   0.0000 46405.93  2229.45  ?   ?   322.824   7.7776      ?      ? 
1 1 1    8    1    3 o   28.990   1.7211  373.181   44.305   0.0000   0.0000  373.181   44.305  ?   ?    28.990   1.7211      ?      ? 
1 1 1    8    1    4 o  271.734   6.5314 32705.96  1368.14 33317.58  2736.89 32502.21  1579.67  273.162   11.284  270.306   6.5815 2.855225 13.06287 
1 1 1    8    1    5 o  269.753   5.6569 32405.56  1354.47 33429.48  1915.78 31382.21  1915.23  274.027   7.8735  265.480   8.1247 8.546997 11.31380 
1 1 1    8    1    6 o  501.847   12.048 112515.90  5368.80   0.0000   0.0000 112515.90  5368.80  ?   ?   501.847   12.048      ?      ? 
1 1 1    8    1    7 o  326.886   6.1521 47168.50  1756.36 49866.84  2777.31 45370.15  2267.32  334.527   9.3499  319.245   7.9984 15.28229 12.30428 
1 1 1    8    1    8 f  188.638   5.7005 15846.99  954.351 15266.22  1349.78 16427.54  1349.53  185.172   8.2092  192.105   7.9115 -6.933365 11.40104 
1 1 1    8    1    9 o  299.568   7.5117 39388.12  1897.76 42110.36  3287.24 38027.29  2324.18  306.989   12.059  292.146   8.9595 14.84348 15.02333 
1 1 1    8    1   10 o  145.522   4.5055  9422.33  582.137  9318.30  824.629  9525.67  821.909  144.719   6.4172  146.325   6.3259 -1.605865 9.010974 
1 1 1    8    1   11 o   64.983   2.4370  1875.80  140.510  1978.44  200.325  1776.42  197.135   66.734   3.3807   63.233   3.5110 3.500446 4.874064 
1 1 1    8    1   12 o  393.814   10.114 69534.05  3333.82 69919.77  5777.59 69341.52  4081.93  393.901   16.519  393.728   11.676 0.1723938 20.22843 
1 1 1    8    1   13 o  426.194   8.9227 81436.58  3376.48 80446.94  4775.88 82425.55  4774.24  423.579   12.698  428.809   12.539 -5.229828 17.84540 
1 1 1    8    1   14 o  128.495   3.4940  7293.24  377.327  7186.55  462.388  7505.91  652.820  127.139   4.0958  129.851   5.6619 -2.711632 6.988079 
1 1 1    8    1   15 f  259.258   5.4819 30001.75  1261.93 29746.68  1785.42 30256.37  1783.85  258.150   7.7890  260.366   7.7159 -2.215240 10.96377 
1 1 1    8    1   16 f   60.085   3.3019  1604.71  176.165  1604.71  176.165   0.0000   0.0000   60.085   3.3019  ?   ?       ?      ? 
1 1 1    8    1   17 o  225.102   5.8004 22236.90  1104.58 21297.62  1355.50 24093.43  1905.70  218.402   6.9897  231.802   9.2587 -13.39967 11.60084 
1 1 1    8    1   18 o   23.694   1.1346  250.328   23.672  290.249   33.720  211.536   33.240   25.565   1.4855   21.823   1.7153 3.741213 2.269146 
1 1 1    8    1   19 f  105.407   2.5065  4950.27  234.201  4770.19  337.049  5118.38  325.666  103.543   3.6660  107.270   3.4191 -3.727493 5.012908 
1 1 1    8    1   20 o  212.382   5.2742 20123.51  994.626 20123.51  994.626   0.0000   0.0000  212.382   5.2742  ?   ?       ?      ? 
1 1 1    8    1   21 o  108.854   2.3391  5208.43  222.327  5607.73  352.983  4945.85  286.239  112.255   3.5413  105.454   3.0569 6.801109 4.678191 
1 1 1    8    1   22 o  163.618   3.2676 11886.08  465.149 12204.55  739.868 11677.93  598.143  165.352   5.0392  161.884   4.1612 3.467834 6.535192 
1 1 1    8    1   23 o   51.349   1.4513  1165.03   64.921  1138.24   83.597  1205.73  103.050   50.614   1.8601   52.084   2.2282 -1.469868 2.902577 
1 1 1    8    1   24 o  172.458   4.7556 13414.84  680.768 13102.31  1190.21 13566.80  829.930  170.652   7.8547  174.265   5.3635 -3.613617 9.511176 
1 1 1    8    1   25 o  142.732   2.9506  9090.28  365.082  9054.06  582.555  9113.70  468.493  142.430   4.6063  143.033   3.6888 -0.6029205 5.901253 
1 1 1    8    1   26 o  212.793   3.7383 20269.36  706.346 20377.06  1000.23 20162.22  997.625  213.359   5.2796  212.227   5.2940 1.132446 7.476666 
1 1 1    8    1   27 o  198.110   3.5376 17585.52  622.256 17370.43  881.106 17799.54  878.904  196.888   5.0399  199.332   4.9657 -2.443909 7.075235 
1 1 1    8    1   28 o   66.127   1.8393  1948.95  107.939  1892.62  153.591  2003.93  151.725   65.178   2.6539   67.076   2.5474 -1.898315 3.678644 
1 1 1    8    1   29 o   12.521   1.8690   61.792   19.929  109.105   35.541   40.093   24.069   15.649   2.5578   9.3928   2.7257 6.255684 3.737939 
1 1 1    8    1   30 f   62.355   1.6501  1745.81   89.527  1802.39  116.665  1664.76  139.628   63.619   2.0652   61.091   2.5740 2.528343 3.300101 
1 1 1    8    1   31 o   43.199   1.2871  831.460   49.332  809.583   70.535  852.408   69.021   42.640   1.8630   43.759   1.7764 -1.119091 2.574120 
1 1 1    8    1   32 o   91.315   1.8604  3725.83  150.820  3816.57  214.321  3636.81  212.277   92.420   2.6116   90.209   2.6501 2.211357 3.720736 
1 1 1    8    1   33 o   73.967   1.8294  2448.62  117.524  2437.34  186.449  2456.06  151.385   73.769   2.8464   74.165   2.2988 -0.3955383 3.658771 
1 1 1    8    1   34 o   46.161   1.4650  948.465   58.255  960.644   94.928  941.108   73.781   46.370   2.3055   45.951   1.8083 0.4183159 2.930077 
1 1 1    8    1   35 o   81.150   2.1530  2960.37  155.121  2913.17  219.394  3007.55  219.354   80.495   3.0695   81.805   3.0198 -1.310013 4.305956 
1 1 1    8    1   36 o   75.598   1.8764  2549.67  122.950  2632.35  197.887  2497.69  156.911   76.509   2.9129   74.688   2.3660 1.820511 3.752721 
1 1 1    8    1   37 o   61.725   1.5235  1706.91   83.381  1612.71  118.503  1799.28  117.344   60.021   2.2235   63.430   2.0834 -3.408699 3.047097 
1 1 1    8    1   38 o   79.050   1.9358  2818.98  133.205  2791.69  209.560  2837.49  172.549   78.614   3.0021   79.487   2.4448 -0.8720245 3.871590 
1 1 1    8    1   39 o   57.662   1.7792  1499.99   91.068  1471.32  129.508  1528.02  128.082   57.103   2.5542   58.220   2.4776 -1.117500 3.558417 
1 1 1    8    1   40 o   21.501   1.9745  205.993   32.465  202.407   37.275  217.258   66.074   21.236   1.9768   21.767   3.4186 -0.5313797 3.948997 
1 1 1    8    1   41 o   67.483   1.8275  2051.18  107.380  1999.45  138.133  2130.17  170.702   66.540   2.3379   68.425   2.8095 -1.884964 3.655032 
1 1 1    8    2    0 o  195.003   8.3733 17004.37  1443.77   0.0000   0.0000 17004.37  1443.77  195.003   8.3733  195.003   8.3733 -0.000000 0.000000 
1 1 1    8    2    1 o  248.427   6.3545 28437.89  1192.05 25728.45  2383.48 29341.66  1376.58  240.003   11.184  256.851   6.0358 -16.84789 12.70903 
1 1 1    8    2    2 o  374.254   8.7491 61263.43  2542.87 65473.06  5085.55 59860.07  2936.29  382.016   14.992  366.493   9.0230 15.52338 17.49817 
1 1 1    8    2    3 o  560.061   13.458 140405.20  6692.75   0.0000   0.0000 140405.20  6692.75  ?   ?   560.061   13.458      ?      ? 
1 1 1    8    2    4 o  164.894   5.0185 12085.11  734.795   0.0000   0.0000 12085.11  734.795  ?   ?   164.894   5.0185      ?      ? 
1 1 1    8    2    5 o  313.659   6.5700 43864.05  1828.60 42039.23  2586.71 45686.95  2585.35  307.111   9.4857  320.208   9.0929 -13.09778 13.13994 
1 1 1    8    2    6 o  480.646   9.2094 103765.90  3841.19 101094.70  6074.30 105545.90  4958.49  475.084   14.399  486.207   11.485 -11.12390 18.41879 
1 1 1    8    2    7 o  157.649   3.0961 11015.80  424.937 11179.50  672.862 10907.19  548.061  158.608   4.7777  156.689   3.9392 1.919662 6.192184 
1 1 1    8    2    8 o  353.367   7.3660 55731.79  2308.62 58790.00  3265.96 52677.59  3263.81  363.107   10.130  343.628   10.697 19.47952 14.73190 
1 1 1    8    2    9 o  384.212   7.3425 66048.22  2450.25 64956.52  3875.36 66775.28  3162.61  381.356   11.444  387.068   9.2018 -5.711517 14.68501 
1 1 1    8    2   10 o  266.496   7.9607 31746.44  1883.65 31378.11  2666.28 32113.46  2661.51  264.941   11.334  268.051   11.182 -3.110779 15.92145 
1 1 1    8    2   11 o  239.349   7.1497 25584.87  1518.96 26428.82  2151.45 24746.11  2144.84  243.305   9.9585  235.392   10.262 7.913361 14.29942 
1 1 1    8    2   12 o  138.275   4.3245  8507.30  530.883  8397.95  753.903  8614.85  747.701  137.391   6.1798  139.160   6.0510 -1.768951 8.648976 
1 1 1    8    2   13 o  187.628   4.8627 15543.93  765.544 16087.28  1330.54 15275.04  935.990  189.966   7.8880  185.290   5.6890 4.676254 9.725482 
1 1 1    8    2   14 o  339.592   8.6074 51195.64  2460.17 53836.89  4260.97 49874.87  3013.13  345.454   13.891  333.731   10.168 11.72354 17.21476 
1 1 1    8    2   15 o   79.886   2.7905  2839.50  197.727  2991.48  279.537  2687.32  279.719   82.030   3.8378   77.742   4.0521 4.288025 5.581051 
1 1 1    8    2   16 o  192.296   5.0418 16563.77  812.122 16337.83  1399.19 16678.55  997.305  191.125   8.2447  193.466   5.8055 -2.341492 10.08359 
1 1 1    8    2   17 o  125.649   2.8450  7021.15  317.245  6709.52  445.137  7342.83  452.253  122.813   4.0819  128.486   3.9641 -5.672607 5.689985 
1 1 1    8    2   18 o  186.911   3.7652 15568.53  611.989 15533.43  789.033 15621.52  969.561  186.727   4.7589  187.094   5.8362 -0.3665771 7.530470 
1 1 1    8    2   19 o  106.913   2.4987  5089.14  236.767  5475.86  336.227  4708.73  333.468  110.953   3.4128  102.874   3.6506 8.078941 4.997391 
1 1 1    8    2   20 o  171.963   3.0767 13180.58  469.442 12613.51  664.708 13744.88  663.077  168.258   4.4491  175.669   4.2509 -7.410858 6.153432 
1 1 1    8    2   21 o   34.781   1.7963  556.034   52.104  597.613   64.957  481.007   87.256   36.675   1.9947   32.888   2.9880 3.787300 3.592592 
1 1 1    8    2   22 o   93.446   2.8216  3876.49  223.813  3844.01  277.777  3936.58  377.879   92.936   3.3661   93.956   4.5294 -1.019524 5.643266 
1 1 1    8    2   23 o  119.424   3.1171  6313.37  289.333  6263.89  335.385  6457.34  572.108  118.643   3.1836  120.205   5.3601 -1.562607 6.234228 
1 1 1    8    2   24 o  180.343   4.5273 14570.38  629.252 14573.82  727.864 14560.21  1251.99  180.779   4.5344  179.906   7.8374 0.8723907 9.054550 
1 1 1    8    2   25 f   87.337   1.9999  3387.13  150.702  3419.83  244.422  3367.08  191.415   87.656   3.1403   87.019   2.4773 0.6376953 3.999826 
1 1 1    8    2   26 o   44.990   1.4632  887.603   56.323  944.537   94.390  856.123   70.187   46.088   2.3065   43.891   1.8009 2.196426 2.926306 
1 1 1    8    2   27 o  112.369   3.1167  5488.91  291.983  6101.13  521.908  5210.00  352.269  116.679   5.0375  108.058   3.6714 8.620926 6.233423 
1 1 1    8    2   28 o   23.216   1.3483  251.234   24.984  212.598   44.997  268.452   30.039   21.853   2.3189   24.578   1.3764 -2.724867 2.696655 
1 1 1    8    2   29 o   13.224   1.7331   81.807   19.418   65.963   29.550   93.846   25.760   11.925   2.8327   14.523   1.9975 -2.597742 3.466153 
1 1 1    8    2   30 o  184.080   4.0809 15406.45  666.963 15690.82  945.336 15124.60  941.135  185.802   5.7300  182.357   5.8122 3.444397 8.161771 
1 1 1    8    2   31 o   16.784   1.4366  125.990   20.553  123.796   34.092  127.242   25.760   16.661   2.3045   16.908   1.7158 -0.2474194 2.873117 
1 1 1    8    2   32 o   72.469   1.7978  2346.98  113.240  2340.77  179.368  2351.09  146.020   72.344   2.7923   72.595   2.2653 -0.2503967 3.595578 
1 1 1    8    2   33 o   32.635   1.2460  477.026   35.910  433.724   51.837  516.981   49.793   31.196   1.8713   34.074   1.6457 -2.877537 2.492060 
1 1 1    8    2   34 o   55.354   1.5736  1355.44   76.406  1290.11   99.560  1449.03  119.174   53.766   2.0854   56.941   2.3571 -3.174614 3.147166 
1 1 1    8    2   35 o   44.976   1.4828  899.442   58.436  879.237   76.274  928.152   90.923   44.388   1.9352   45.565   2.2473 -1.177414 2.965697 
1 1 1    8    2   36 o   86.904   2.0750  3396.11  155.658  3400.73  251.422  3393.23  198.214   86.820   3.2614   86.989   2.5662 -0.1686630 4.149903 
1 1 1    8    2   37 o   24.918   1.5722  285.258   32.800  254.746   54.977  302.121   40.871   23.819   2.5994   26.018   1.7691 -2.199045 3.144320 
1 1 1    8    2   38 o   40.081   1.9665  717.642   65.019  741.317  116.574  706.951   78.334   40.449   3.2457   39.714   2.2214 0.7357483 3.933082 
1 1 1    8    2   39 o   34.709   1.3252  540.802   40.751  515.204   58.675  564.656   56.641   33.901   1.9492   35.517   1.7960 -1.615498 2.650482 
1 1 1    8    2   40 o   29.181   1.8547  384.203   46.322  380.894   58.145  389.952   76.636   29.083   2.2516   29.279   2.9478 -0.1963940 3.709331 
1 1 1    8    2   41 o   41.075   1.3834  756.563   50.398  807.703   73.015  710.026   69.652   42.402   1.9393   39.748   1.9735 2.654758 2.766839 
1 1 1    8    3    0 o  249.353   10.586 27824.10  2334.19   0.0000   0.0000 27824.10  2334.19  249.353   10.586  249.353   10.586 -0.000000 0.000000 
1 1 1    8    3    1 o   78.709   2.3043  2706.83  153.107  2894.91  264.780  2612.35  187.663   80.724   3.6940   76.694   2.7557 4.030197 4.608624 
1 1 1    8    3    2 o  385.027   9.2428 66049.88  2739.86 66874.67  5479.08 65774.87  3163.84  385.893   15.990  384.161   9.2751 1.732697 18.48551 
1 1 1    8    3    3 o  171.899   3.3995 13185.24  507.216 12877.90  802.476 13389.71  654.543  170.205   5.3098  173.594   4.2464 -3.388611 6.798923 
1 1 1    8    3    4 o  232.349   6.9607 24072.70  1435.93 23710.36  2033.16 24433.31  2028.27  230.596   9.9297  234.103   9.7574 -3.506546 13.92141 
1 1 1    8    3    5 o  550.984   13.035 134803.80  5551.07 140777.30 11106.40 132814.59  6409.01  557.079   22.453  544.889   13.246 12.19031 26.06908 
1 1 1    8    3    6 o  482.758   14.244 104354.40  6105.84   0.0000   0.0000 104354.40  6105.84  ?   ?   482.758   14.244      ?      ? 
1 1 1    8    3    7 o  398.534   9.6661 71193.35  2955.12 70812.96  5915.04 71319.87  3411.36  397.040   16.778  400.028   9.6040 -2.988403 19.33225 
1 1 1    8    3    8 o  254.872   6.4640 29672.88  1248.16 27540.36  2501.18 30380.05  1440.31  248.373   11.341  261.370   6.2061 -12.99683 12.92808 
1 1 1    8    3    9 f   85.584   2.0755  3253.28  157.588  3435.79  224.432  3075.78  221.327   87.952   2.8738   83.215   2.9953 4.736931 4.150974 
1 1 1    8    3   10 o  186.368   4.8294 15342.55  754.577 15815.99  1312.46 15108.78  922.238  188.423   7.8446  184.313   5.6351 4.109726 9.658738 
1 1 1    8    3   11 o   49.884   2.3367  1276.45   86.772  763.577  155.076  1510.20  104.695   41.451   4.2134   58.316   2.0219 -16.86563 4.673357 
1 1 1    8    3   12 o   26.554   1.4307  287.066   28.867  364.571   61.958  265.578   32.624   28.651   2.4354   24.456   1.5023 4.194851 2.861482 
1 1 1    8    3   13 o   60.584   1.6826  1638.53   90.024  1469.27  128.938  1799.53  125.749   57.514   2.5248   63.654   2.2248 -6.139751 3.365166 
1 1 1    8    3   14 o  101.491   2.8835  4556.70  246.230  4509.11  302.393  4650.34  424.180  100.730   3.3809  102.251   4.6719 -1.520905 5.766901 
1 1 1    8    3   15 o   44.547   1.7751  885.723   66.148  869.128  114.194  894.104   81.149   44.227   2.9078   44.867   2.0369 -0.6402397 3.550271 
1 1 1    8    3   16 o   96.103   2.8941  4202.35  232.115  3822.09  394.127  4404.27  287.207   92.665   4.7900   99.541   3.2494 -6.876022 5.788145 
1 1 1    8    3   17 f  151.393   3.3669 10202.63  452.578 10070.74  636.441 10337.56  643.703  150.403   4.7656  152.383   4.7573 -1.980164 6.733723 
1 1 1    8    3   18 o  218.419   4.7284 21337.90  916.486 20494.82  1296.26 22180.59  1295.95  214.073   6.8194  222.765   6.5517 -8.692383 9.456711 
1 1 1    8    3   19 o  226.855   3.9063 22962.69  786.844 23157.37  1113.50 22768.53  1112.03  227.819   5.5045  225.890   5.5441 1.928909 7.812590 
1 1 1    8    3   20 o   37.652   1.2453  627.928   41.343  614.971   55.044  644.699   62.624   37.208   1.6660   38.095   1.8513 -0.8864670 2.490608 
1 1 1    8    3   21 o  146.822   2.9584  9542.71  380.022  9267.47  493.539  9943.54  595.595  144.275   3.8525  149.369   4.4906 -5.094269 5.916730 
1 1 1    8    3   22 f   24.267   1.3224  258.383   27.920  277.464   44.826  246.288   35.688   24.988   2.0203   23.545   1.7070 1.442640 2.644861 
1 1 1    8    3   23 o   79.816   1.9089  2834.65  133.055  2841.50  173.263  2824.79  207.726   79.946   2.4408   79.686   2.9358 0.2599640 3.817861 
1 1 1    8    3   24 o  149.490   2.7303  9953.11  362.390  9985.15  515.654  9921.85  509.397  149.725   3.8786  149.254   3.8437 0.4710388 5.460543 
1 1 1    8    3   25 o  156.109   3.1483 10830.65  426.570 11086.38  682.815 10666.96  546.292  157.533   4.8814  154.685   3.9773 2.848022 6.296615 
1 1 1    8    3   26 o  133.021   6.0384  7943.94  713.220   0.0000   0.0000  7943.94  713.220  ?   ?   133.021   6.0384      ?      ? 
1 1 1    8    3   27 o   41.085   1.7899  742.870   62.391  779.279  106.259  723.714   77.075   41.831   2.8608   40.339   2.1518 1.491852 3.579713 
1 1 1    8    3   28 o   82.367   2.5510  3030.33  176.655  3038.23  303.329  3026.27  217.312   82.360   4.1478   82.374   2.9710 -0.1431274E-01 5.102054 
1 1 1    8    3   29 o   89.021   2.2199  3539.53  175.379  3431.97  249.216  3645.04  246.847   87.670   3.2014   90.371   3.0762 -2.700218 4.439810 
1 1 1    8    3   30 o   57.102   2.1529  1496.48  102.819  1585.06  127.969  1335.16  172.704   59.622   2.4172   54.583   3.5634 5.039352 4.305885 
1 1 1    8    3   31 o   43.100   1.4121  826.851   53.689  821.034   71.815  834.221   80.839   42.937   1.8836   43.264   2.1043 -0.3268852 2.824221 
1 1 1    8    3   32 o   58.776   1.4513  1542.81   75.585  1482.19  109.097  1598.77  104.818   57.655   2.1310   59.898   1.9708 -2.243122 2.902646 
1 1 1    8    3   33 o   45.602   1.4800  930.134   59.117  943.266   77.796  912.188   90.944   46.003   1.9045   45.202   2.2659 0.8011131 2.959967 
1 1 1    8    3   34 o  110.224   2.4050  5423.83  232.059  5214.81  301.307  5728.58  363.823  107.742   3.1495  112.705   3.6355 -4.963646 4.809977 
1 1 1    8    3   35 f   21.466   1.3139  207.358   24.701  193.333   37.436  218.172   32.873   20.808   2.0262   22.124   1.6734 -1.316555 2.627859 
1 1 1    8    3   36 o   21.533   1.5281  206.262   27.504  210.469   47.988  204.204   33.563   21.670   2.4940   21.395   1.7667 0.2746868 3.056299 
1 1 1    8    3   37 o   30.360   1.8291  399.861   41.108  439.625   88.693  388.981   46.392   31.199   3.2016   29.522   1.7698 1.676924 3.658181 
1 1 1    8    3   38 o   32.399   1.5401  472.359   44.094  444.276   64.336  497.237   60.552   31.470   2.3024   33.329   2.0461 -1.859159 3.080160 
1 1 1    8    3   39 o   81.943   1.8006  3034.21  130.913  2961.60  187.232  3103.66  183.116   80.951   2.6048   82.935   2.4866 -1.983673 3.601110 
1 1 1    8    3   40 o   53.691   2.1966  1401.39   90.198  1504.83  106.314  1135.67  170.395   57.864   2.0692   49.519   3.8753 8.345604 4.393102 
1 1 1    8    3   41 o   45.967   1.5626  955.209   63.092  970.918   83.747  934.591   95.943   46.460   2.0300   45.474   2.3761 0.9862976 3.125213 
1 1 1    8    4    0 f  172.218   7.4574 13257.89  1135.52   0.0000   0.0000 13257.89  1135.52  172.218   7.4574  172.218   7.4574 -0.000000 0.000000 
1 1 1    8    4    1 o  213.192   5.6398 20570.46  998.198 19272.08  1726.67 21222.21  1223.34  207.943   9.3514  218.441   6.3071 -10.49806 11.27958 
1 1 1    8    4    2 o  394.832   8.2708 69648.10  2898.49 71923.66  4099.31 67373.06  4098.85  401.322   11.504  388.342   11.887 12.97958 16.54166 
1 1 1    8    4    3 o  380.582   7.9591 64664.88  2689.53 63926.88  3804.39 65402.25  3802.75  378.399   11.323  382.766   11.189 -4.366760 15.91822 
1 1 1    8    4    4 o   23.567   1.5469  260.700   26.340  222.533   55.196  271.954   29.973   22.385   2.7770   24.749   1.3639 -2.364231 3.093855 
1 1 1    8    4    5 o  331.563   8.4688 49010.68  2350.83 49381.20  4076.28 48826.03  2877.57  332.169   13.820  330.957   9.7920 1.212769 16.93767 
1 1 1    8    4    6 o  364.789   8.8178 59450.44  2469.96 59489.99  4945.37 59437.29  2851.02  364.276   15.289  365.301   8.7895 -1.025085 17.63555 
1 1 1    8    4    7 o  308.415   7.4271 42329.70  2033.96   0.0000   0.0000 42329.70  2033.96  ?   ?   308.415   7.4271      ?      ? 
1 1 1    8    4    8 o   23.794   2.1176  321.163   30.571  165.048   65.286  365.008   34.598   18.916   4.0113   28.672   1.3590 -9.755619 4.235220 
1 1 1    8    4    9 o  155.010   4.2518 10841.44  545.777 10256.44  951.294 11128.47  666.352  151.792   7.0580  158.227   4.7428 -6.435471 8.503508 
1 1 1    8    4   10 o  484.159   14.603 106617.50  6273.47 102159.70  8876.99 111065.30  8867.07  473.794   21.100  494.523   20.193 -20.72830 29.20613 
1 1 1    8    4   11 o   69.148   2.5229  2123.59  154.908   0.0000   0.0000  2123.59  154.908  ?   ?    69.148   2.5229      ?      ? 
1 1 1    8    4   12 o  101.709   2.3575  4596.32  212.590  4933.11  303.116  4270.28  298.239  105.378   3.2395   98.039   3.4259 7.338379 4.715001 
1 1 1    8    4   13 o  254.686   4.9258 29012.86  1088.81 28427.10  1724.22 29401.37  1404.20  252.430   7.6925  256.942   6.1547 -4.511749 9.851648 
1 1 1    8    4   14 o  118.011   3.0256  6126.26  275.800  6327.87  552.117  6059.22  318.367  119.246   5.2144  116.776   3.0703 2.470024 6.051158 
1 1 1    8    4   15 o  248.994   7.4414 27679.30  1645.24   0.0000   0.0000 27679.30  1645.24  ?   ?   248.994   7.4414      ?      ? 
1 1 1    8    4   16 o  261.743   5.5404 30654.83  1285.86 32565.66  1820.62 28752.92  1816.36  269.944   7.5956  253.543   8.0680 16.40076 11.08086 
1 1 1    8    4   17 o   69.899   2.3753  2159.89  139.410  2210.70  241.355  2134.45  170.780   70.496   3.8557   69.302   2.7753 1.194084 4.750651 
1 1 1    8    4   18 o   91.333   2.6903  3707.74  218.177  3707.74  218.177   0.0000   0.0000   91.333   2.6903  ?   ?       ?      ? 
1 1 1    8    4   19 o  222.348   4.3358 21953.79  842.063 21372.18  1089.92 22815.01  1326.29  218.830   5.6092  225.865   6.6131 -7.035416 8.671560 
1 1 1    8    4   20 o   34.746   1.3072  534.154   40.107  516.813   53.597  556.223   60.462   34.109   1.7697   35.383   1.9244 -1.274719 2.614403 
1 1 1    8    4   21 o  214.462   5.4165 20649.02  884.442 20665.83  1791.52 20643.60  1017.02  213.889   9.4330  215.035   5.3264 -1.146332 10.83290 
1 1 1    8    4   22 o   88.789   2.2047  3504.46  173.677  3707.89  249.315  3312.67  242.077   91.292   3.0756   86.285   3.1596 5.007294 4.409356 
1 1 1    8    4   23 o   22.663   1.2991  228.432   26.041  230.794   35.394  225.644   38.449   22.792   1.7489   22.535   1.9216 0.2573452 2.598289 
1 1 1    8    4   24 o  200.913   5.3179 18214.54  892.872 18354.23  1094.55 17936.71  1543.66  202.497   6.0874  199.330   8.7216 3.167374 10.63588 
1 1 1    8    4   25 o  146.116   4.0437  9599.31  490.653  9458.33  859.193  9667.54  597.696  145.085   6.6693  147.147   4.5745 -2.061340 8.087410 
1 1 1    8    4   26 o   81.418   2.9122  2951.02  210.534   0.0000   0.0000  2951.02  210.534  ?   ?    81.418   2.9122      ?      ? 
1 1 1    8    4   27 o   35.038   1.3618  540.227   40.721  565.854   68.420  526.171   50.673   35.668   2.1603   34.407   1.6586 1.260571 2.723576 
1 1 1    8    4   28 o  167.886   4.3338 12636.45  646.060 12636.45  646.060   0.0000   0.0000  167.886   4.3338  ?   ?       ?      ? 
1 1 1    8    4   29 o   31.781   1.2126  446.298   34.057  477.972   51.274  421.291   45.559   32.782   1.7615   30.780   1.6670 2.002176 2.425203 
1 1 1    8    4   30 o   31.070   1.4436  426.694   39.666  468.284   59.403  393.228   53.286   32.425   2.0632   29.715   2.0195 2.709951 2.887108 
1 1 1    8    4   31 o   87.028   2.5287  3398.98  172.409  3396.88  201.166  3404.78  334.622   87.209   2.5978   86.848   4.3392 0.3615952 5.057421 
1 1 1    8    4   32 o   78.838   1.8715  2763.77  129.373  2689.95  169.053  2868.11  200.985   77.611   2.4531   80.064   2.8271 -2.452538 3.743016 
1 1 1    8    4   33 o   45.188   1.9167  913.555   67.236  913.265   78.050  914.391  132.393   45.262   1.9420   45.115   3.3049 0.1470184 3.833306 
1 1 1    8    4   34 o   50.680   1.5563  1146.05   69.193  1141.76   91.007  1151.93  106.522   50.589   2.0260   50.770   2.3629 -0.1804771 3.112530 
1 1 1    8    4   35 o   56.053   1.4397  1399.98   71.567  1474.31  104.405  1334.10   98.294   57.451   2.0466   54.655   2.0254 2.796745 2.879396 
1 1 1    8    4   36 o   22.870   1.4506  233.081   28.307  236.043   47.194  231.416   35.378   22.963   2.3146   22.777   1.7493 0.1860085 2.901244 
1 1 1    8    4   37 o   43.237   1.9576  807.943   69.408  927.134  128.771  759.136   82.402   45.302   3.2012   41.172   2.2540 4.130276 3.915107 
1 1 1    8    4   38 o   41.469   1.3450  768.089   49.450  785.052   72.278  753.162   67.802   41.892   1.9431   41.045   1.8604 0.8468094 2.690062 
1 1 1    8    4   39 f   18.922   1.4348  160.368   23.841  163.308   36.667  158.215   31.381   19.057   2.1669   18.787   1.8812 0.2701168 2.869523 
1 1 1    8    4   40 o   27.389   1.3531  334.382   32.774  362.164   49.142  312.126   43.985   28.402   1.9486   26.377   1.8780 2.024469 2.706271 
1 1 1    8    4   41 o   42.371   3.3916  826.849  127.602  826.849  127.602   0.0000   0.0000   42.371   3.3916  ?   ?       ?      ? 
1 1 1    8    5    0 o   30.017   2.5469  408.667   66.760   0.0000   0.0000  408.667   66.760   30.017   2.5469   30.017   2.5469 -0.000000 0.000000 
1 1 1    8    5    1 o  168.183   5.1215 12587.18  764.756 12382.25  1081.19 12792.37  1081.87  166.810   7.2995  169.556   7.1858 -2.746017 10.24300 
1 1 1    8    5    2 o  172.909   4.5903 13382.04  662.801 13550.48  812.478 13046.91  1145.99  174.600   5.2406  171.217   7.5379 3.382629 9.180593 
1 1 1    8    5    3 o  250.876   10.584 28075.94  2357.74   0.0000   0.0000 28075.94  2357.74  ?   ?   250.876   10.584      ?      ? 
1 1 1    8    5    4 o  118.346   2.6502  6222.12  278.481  6290.85  393.688  6153.30  393.976  119.001   3.7258  117.692   3.7700 1.309013 5.300386 
1 1 1    8    5    5 o   37.151   1.9564  708.607   49.791  464.279  103.455  782.260   56.802   32.329   3.6039   41.974   1.5240 -9.644531 3.912893 
1 1 1    8    5    6 o   86.441   2.4068  3318.18  184.732   0.0000   0.0000  3318.18  184.732  ?   ?    86.441   2.4068      ?      ? 
1 1 1    8    5    7 o   64.990   1.7589  1884.37  100.894  1654.77  143.233  2110.49  142.144   61.041   2.6426   68.938   2.3221 -7.897297 3.517896 
1 1 1    8    5    8 o   44.124   1.4517  865.997   56.778  817.929   80.975  912.486   79.633   42.917   2.1249   45.331   1.9784 -2.413578 2.903324 
1 1 1    8    5    9 o  150.368   4.1631 10208.79  518.060  9634.37  903.482 10490.17  632.342  147.115   6.9164  153.622   4.6357 -6.507477 8.326206 
1 1 1    8    5   10 o  180.343   5.0238 14978.78  742.007 13138.84  1291.52 15885.33  906.558  171.684   8.4720  189.002   5.4019 -17.31778 10.04763 
1 1 1    8    5   11 o  210.617   5.5200 19777.61  971.049 19710.11  1687.50 19811.02  1187.32  210.227   9.0400  211.006   6.3371 -0.7785645 11.03996 
1 1 1    8    5   12 o   32.688   1.5589  436.552   36.598  540.818   84.697  412.615   40.582   34.893   2.7337   30.483   1.4993 4.409401 3.117841 
1 1 1    8    5   13 o  144.456   4.4795  9280.05  574.574   0.0000   0.0000  9280.05  574.574  ?   ?   144.456   4.4795      ?      ? 
1 1 1    8    5   14 o  328.250   8.2030 47287.47  2277.14 52154.09  3944.62 44855.07  2788.74  340.078   13.063  316.422   9.9256 23.65695 16.40604 
1 1 1    8    5   15 o  119.719   3.8245  6389.81  406.045  6042.02  575.637  6734.23  572.843  116.462   5.5665  122.976   5.2460 -6.513504 7.648946 
1 1 1    8    5   16 o  231.846   7.0161 24138.13  1444.36 24251.64  2048.43 24025.88  2036.90  232.387   9.9271  231.305   9.9174 1.081635 14.03223 
1 1 1    8    5   17 o  118.521   3.8770  6272.91  407.431  5981.40  581.952  6553.16  570.605  115.800   5.6597  121.243   5.3002 -5.443161 7.754025 
1 1 1    8    5   18 o  126.574   3.2900  7158.88  321.917  7181.06  373.085  7094.25  636.880  127.068   3.3066  126.081   5.6888 0.9870300 6.580031 
1 1 1    8    5   19 o  151.580   3.0534 10245.23  403.483 10294.27  523.776 10173.64  632.779  152.074   3.8789  151.087   4.7167 0.9875641 6.106805 
1 1 1    8    5   20 o   63.050   1.7655  1774.79   98.397  1619.29  141.320  1921.10  137.085   60.354   2.6370   65.747   2.3482 -5.392994 3.530997 
1 1 1    8    5   21 o   86.742   2.6280  3391.29  191.006  3479.28  235.786  3223.34  325.775   88.442   3.0024   85.043   4.3142 3.399818 5.256092 
1 1 1    8    5   22 o   84.769   2.5516  3173.53  183.099  3115.08  225.968  3285.27  312.437   83.678   3.0413   85.861   4.0981 -2.183441 5.103282 
1 1 1    8    5   23 o  100.803   3.3561  4534.46  300.375  4592.62  424.326  4476.04  425.264  101.455   4.7102  100.151   4.7821 1.303673 6.712257 
1 1 1    8    5   24 o  142.259   2.8842  9020.30  358.178  9022.31  465.831  9017.39  560.205  142.329   3.6859  142.189   4.4370 0.1396484 5.768330 
1 1 1    8    5   25 o  100.628   2.4519  4514.54  218.689  4446.65  317.620  4575.73  301.550   99.896   3.5807  101.359   3.3505 -1.462440 4.903847 
1 1 1    8    5   26 o   39.481   1.9447  657.506   60.712  774.227  120.627  617.909   70.259   41.684   3.2590   37.278   2.1226 4.406235 3.889304 
1 1 1    8    5   27 o  114.531   3.8698  5896.38  393.118  5921.73  569.958  5873.38  542.933  114.733   5.5946  114.328   5.3482 0.4049835 7.739670 
1 1 1    8    5   28 o   28.403   1.3568  359.980   33.985  369.290   45.814  348.588   50.676   28.816   1.7905   27.990   2.0390 0.8263855 2.713541 
1 1 1    8    5   29 o  130.520   2.4620  7632.03  280.557  7686.76  365.691  7553.73  437.405  131.181   3.1395  129.860   3.7934 1.321335 4.924022 
1 1 1    8    5   30 o   43.292   1.7668  833.279   60.317  829.880   70.554  842.509  116.270   43.177   1.8403   43.408   3.0166 -0.2304993 3.533595 
1 1 1    8    5   31 o   88.577   2.6257  3577.63  181.109  3635.18  211.553  3419.72  350.431   90.201   2.6413   86.953   4.5387 3.248245 5.251363 
1 1 1    8    5   32 o  109.988   3.0219  5398.67  258.674  5322.52  299.851  5620.20  511.459  108.964   3.0991  111.012   5.1887 -2.047798 6.043728 
1 1 1    8    5   33 o   6.5788   1.6559   16.464   12.492   6.3006   20.336   22.623   15.830   6.0010   2.4384   7.1567   2.2410 -1.155682 3.311798 
1 1 1    8    5   34 o   40.231   1.4161  719.111   49.702  706.863   64.285  737.313   78.368   39.824   1.8179   40.639   2.1718 -0.8149223 2.832230 
1 1 1    8    5   35 o   71.492   1.8233  2293.68  114.159  2304.82  149.808  2278.25  176.296   71.758   2.3511   71.226   2.7875 0.5321274 3.646668 
1 1 1    8    5   36 o   56.229   1.7678  1418.11   88.116  1408.21  128.125  1426.99  121.379   56.026   2.5755   56.432   2.4223 -0.4061813 3.535638 
1 1 1    8    5   37 o   14.227   2.4739   94.758   30.721   91.789   40.218   98.916   47.601   13.973   3.2951   14.481   3.6911 -0.5075817 4.947896 
1 1 1    8    5   38 f   36.342   1.7148  588.277   54.929  635.683   84.014  552.884   72.594   37.593   2.5169   35.092   2.3297 2.500996 3.429639 
1 1 1    8    5   39 o   29.404   1.6878  392.023   43.820  362.510   63.760  418.440   60.324   28.320   2.5356   30.488   2.2283 -2.168039 3.375571 
1 1 1    8    5   40 o   16.231   2.1175  125.260   29.016  107.610   45.155  137.673   37.869   15.012   3.4587   17.450   2.4440 -2.438313 4.235046 
1 1 1    8    5   41 o   27.330   2.3098  337.491   56.053  337.491   56.053   0.0000   0.0000   27.330   2.3098  ?   ?       ?      ? 
1 1 1    8    6    0 o  121.249   5.4826  6571.00  587.516   0.0000   0.0000  6571.00  587.516  121.249   5.4826  121.249   5.4826 -0.000000 0.000000 
1 1 1    8    6    1 o  209.603   5.5910 19820.43  974.765 20339.48  1194.87 18787.67  1685.44  213.861   6.2922  205.344   9.2437 8.517242 11.18203 
1 1 1    8    6    2 f   87.472   2.9927  3397.34  232.299  3572.46  332.766  3230.88  324.434   89.670   4.1793   85.274   4.2847 4.396072 5.985464 
1 1 1    8    6    3 o  320.332   6.6620 45727.44  1894.82 45214.38  2679.23 46240.86  2680.14  318.527   9.4728  322.136   9.3699 -3.608429 13.32395 
1 1 1    8    6    4 o  335.627   8.6144 50282.54  2419.52 50200.26  2961.99 50447.52  4194.42  335.563   9.9409  335.691   14.072 -0.1279907 17.22888 
1 1 1    8    6    5 o   66.212   2.5699  1950.36  150.621  2139.73  213.946  1764.27  212.086   69.405   3.4716   63.019   3.7902 6.385899 5.139782 
1 1 1    8    6    6 o  159.492   4.1126 11509.71  497.841 10928.35  1001.44 11700.55  573.763  156.703   7.1972  162.280   3.9818 -5.577377 8.225227 
1 1 1    8    6    7 o  306.455   8.3561 42969.81  2114.21 39262.69  3666.99 44815.71  2587.59  295.889   13.957  317.021   9.1923 -21.13168 16.71224 
1 1 1    8    6    8 o  120.151   2.6982  6416.80  287.697  6667.89  406.976  6165.99  406.753  122.503   3.7414  117.799   3.8887 4.704285 5.396310 
1 1 1    8    6    9 o  212.085   4.5357 20019.61  853.926 19487.56  1207.66 20551.63  1207.61  209.260   6.4994  214.910   6.3283 -5.650314 9.071335 
1 1 1    8    6   10 o  100.352   2.7789  4516.87  211.426  4393.95  428.735  4556.36  243.031   99.419   4.8566  101.285   2.7023 -1.865616 5.557789 
1 1 1    8    6   11 o   89.223   2.5062  3535.76  198.557   0.0000   0.0000  3535.76  198.557  ?   ?    89.223   2.5062      ?      ? 
1 1 1    8    6   12 o  170.638   4.2405 12861.56  556.493 13175.01  1118.84 12758.53  641.468  171.883   7.3308  169.393   4.2648 2.489639 8.481076 
1 1 1    8    6   13 f  218.892   9.3132 21431.55  1810.15   0.0000   0.0000 21431.55  1810.15  ?   ?   218.892   9.3132      ?      ? 
1 1 1    8    6   14 o  224.371   6.7441 22453.08  1343.62   0.0000   0.0000 22453.08  1343.62  ?   ?   224.371   6.7441      ?      ? 
1 1 1    8    6   15 o  309.359   9.2810 43340.13  2547.40 45387.14  3608.30 41306.04  3596.88  316.778   12.828  301.941   13.416 14.83771 18.56193 
1 1 1    8    6   16 o  113.925   5.3360  5782.90  539.785  5782.90  539.785   0.0000   0.0000  113.925   5.3360  ?   ?       ?      ? 
1 1 1    8    6   17 o   91.636   3.1938  3745.15  259.502  3613.00  372.645  3869.57  361.586   90.055   4.6602   93.217   4.3685 -3.162125 6.387560 
1 1 1    8    6   18 o  145.525   3.9079  9406.27  479.053  9313.91  589.245  9586.33  822.731  144.590   4.5896  146.461   6.3263 -1.871872 7.815778 
1 1 1    8    6   19 o  135.480   4.2571  8175.85  512.125   0.0000   0.0000  8175.85  512.125  ?   ?   135.480   4.2571      ?      ? 
1 1 1    8    6   20 o  175.199   5.4359 13783.24  845.443 13633.50  1205.02 13928.40  1186.47  174.236   7.7888  176.163   7.5850 -1.926163 10.87189 
1 1 1    8    6   21 o   92.381   2.7411  3730.25  217.861  3530.40  272.742  4082.53  362.120   89.058   3.4490   95.705   4.2612 -6.646248 5.482123 
1 1 1    8    6   22 o   95.995   2.3238  4104.99  197.852  4009.72  284.603  4194.10  275.241   94.910   3.3771   97.081   3.1930 -2.171074 4.647565 
1 1 1    8    6   23 o  253.362   6.3506 29124.31  1236.26 29257.73  1430.15 28729.89  2458.91  255.617   6.3010  251.108   11.028 4.508591 12.70116 
1 1 1    8    6   24 o   88.598   3.1186  3484.58  244.700  3834.48  360.152  3184.55  333.498   92.712   4.3748   84.484   4.4456 8.228279 6.237219 
1 1 1    8    6   25 o  112.357   3.7515  5641.90  373.861  5844.54  544.652  5461.34  514.108  114.251   5.3688  110.464   5.2414 3.787117 7.503066 
1 1 1    8    6   26 o   24.579   1.9323  251.039   32.061  297.196   79.674  242.121   35.022   25.816   3.4757   23.341   1.6898 2.475708 3.864675 
1 1 1    8    6   27 o  112.415   2.4167  5645.06  237.564  5659.40  310.380  5624.77  369.142  112.643   3.1032  112.187   3.7057 0.4555130 4.833382 
1 1 1    8    6   28 o   5.5667   1.6374   0.4505   13.841  -9.6033   19.445   10.776   19.707   4.8336   2.1718   6.2997   2.4511 -1.466074 3.274844 
1 1 1    8    6   29 o   27.645   1.3745  339.057   33.677  322.347   45.922  358.500   49.535   26.912   1.9218   28.379   1.9658 -1.467373 2.749072 
1 1 1    8    6   30 o   73.120   2.2917  2382.90  132.819  2369.24  155.807  2419.22  254.058   72.878   2.4077   73.362   3.9001 -0.4833374 4.583460 
1 1 1    8    6   31 o   82.839   3.1186  3074.26  229.391  3074.26  229.391   0.0000   0.0000   82.839   3.1186  ?   ?       ?      ? 
1 1 1    8    6   32 o  110.503   2.9887  5402.69  258.957  5269.12  300.668  5786.43  509.613  108.382   3.1243  112.624   5.0960 -4.241989 5.977443 
1 1 1    8    6   33 o   32.603   1.3351  474.481   38.597  452.534   55.076  495.659   54.105   31.857   1.9471   33.349   1.8271 -1.492044 2.670113 
1 1 1    8    6   34 o   62.630   1.6976  1738.93   93.603  1646.57  123.291  1864.60  143.817   60.704   2.2873   64.556   2.5089 -3.851990 3.395105 
1 1 1    8    6   35 o   73.639   2.0509  2442.82  133.823  2299.46  191.166  2580.59  187.400   71.480   3.0119   75.798   2.7844 -4.318069 4.101758 
1 1 1    8    6   36 o   33.399   2.3702  504.720   69.285  502.292  107.234  506.460   90.778   33.278   3.6290   33.520   3.0499 -0.2419853 4.740420 
1 1 1    8    6   37 o   13.309   2.4989   66.648   27.320  127.178   55.629   47.407   31.363   16.383   3.8833   10.234   3.1461 6.148499 4.997806 
1 1 1    8    6   38 o   90.213   2.9354  3692.49  218.243  3914.14  393.361  3593.93  262.320   91.539   4.8395   88.886   3.3236 2.653275 5.870873 
1 1 1    8    6   39 o   45.695   1.5814  940.401   63.549  942.315   84.314  937.885   96.696   45.794   2.0735   45.597   2.3883 0.1968231 3.162825 
1 1 1    8    6   40 o   50.626   2.1383  1169.95   83.532  1169.74   96.791  1170.56  165.350   50.967   2.1387   50.284   3.7033 0.6837234 4.276535 
1 1 1    8    6   41 o   38.781   2.0819  677.504   71.693  677.504   71.693   0.0000   0.0000   38.781   2.0819  ?   ?       ?      ? 
1 1 1    8    7    0 o  241.968   7.2520 26247.19  1545.66 28937.32  2191.29 23583.40  2180.54  254.491   9.7294  229.445   10.757 -0.000000 0.000000 
1 1 1    8    7    1 o  361.103   9.1032 57638.84  2766.83 56273.54  3389.71 60364.37  4789.32  355.150   10.749  367.055   14.695 -11.90488 18.20634 
1 1 1    8    7    2 o  256.726   10.843 29409.07  2471.77   0.0000   0.0000 29409.07  2471.77  ?   ?   256.726   10.843      ?      ? 
1 1 1    8    7    3 o  318.841   6.6521 45319.78  1882.56 46752.41  2661.61 43885.58  2663.06  323.904   9.2543  313.778   9.5582 10.12677 13.30413 
1 1 1    8    7    4 o  321.941   6.7271 46217.45  1922.37 47580.72  2717.63 44852.14  2719.66  326.714   9.3678  317.168   9.6570 9.546021 13.45411 
1 1 1    8    7    5 o  158.984   4.1964 11065.17  560.900 10711.98  684.922 11784.33  977.347  155.235   4.9690  162.734   6.7637 -7.499252 8.392764 
1 1 1    8    7    6 o  293.517   7.6997 38713.75  1884.83 37838.79  3267.47 39150.08  2307.43  290.691   12.659  296.343   8.7690 -5.652008 15.39940 
1 1 1    8    7    7 o  417.061   12.469 78571.15  4617.40 79031.64  6529.08 78110.41  6530.90  418.306   17.578  415.816   17.688 2.489624 24.93726 
1 1 1    8    7    8 o  131.022   3.7177  7702.81  403.678  7831.20  491.865  7437.90  706.541  132.747   4.1729  129.296   6.1541 3.450455 7.435462 
1 1 1    8    7    9 o  122.255   3.2926  6604.21  339.985  6770.57  581.682  6517.89  419.008  123.396   5.3088  121.115   3.8962 2.281555 6.585142 
1 1 1    8    7   10 o   86.979   2.1468  3360.31  165.782  3288.70  233.196  3433.48  235.727   86.042   3.0523   87.916   3.0197 -1.874084 4.293575 
1 1 1    8    7   11 o  363.355   8.8609 59684.88  2463.56 58722.92  4931.26 60004.81  2843.89  360.214   15.417  366.495   8.7389 -6.280975 17.72190 
1 1 1    8    7   12 o   88.404   2.5211  3471.63  197.903   0.0000   0.0000  3471.63  197.903  ?   ?    88.404   2.5211      ?      ? 
1 1 1    8    7   13 f  234.873   7.0995 24611.43  1480.62   0.0000   0.0000 24611.43  1480.62  ?   ?   234.873   7.0995      ?      ? 
1 1 1    8    7   14 o   69.321   2.4368  2206.05  137.031  1960.21  243.597  2319.85  165.742   66.384   4.1326   72.259   2.5832 -5.875153 4.873523 
1 1 1    8    7   15 o  156.763   4.8550 10985.72  673.515 12115.31  958.239  9882.82  946.852  164.777   6.5492  148.749   7.1687 16.02802 9.709948 
1 1 1    8    7   16 o  138.109   6.2548  8517.56  767.040  8517.56  767.040   0.0000   0.0000  138.109   6.2548  ?   ?       ?      ? 
1 1 1    8    7   17 o  161.834   5.0775 11730.82  729.211 11385.37  1037.75 12067.77  1024.89  159.452   7.3296  164.217   7.0287 -4.765518 10.15505 
1 1 1    8    7   18 o  198.743   5.2987 17744.13  876.632 17593.65  1530.31 17817.63  1069.50  197.780   8.7139  199.707   6.0312 -1.926788 10.59750 
1 1 1    8    7   19 o  166.335   5.0898 12396.55  750.944 13205.63  1074.54 11624.19  1049.88  171.670   7.0493  161.000   7.3439 10.67004 10.17964 
1 1 1    8    7   20 o  140.431   3.8040  8660.22  455.027  8309.86  563.202  9318.81  772.175  136.513   4.6463  144.349   6.0244 -7.836243 7.608021 
1 1 1    8    7   21 o  166.301   3.7219 12372.75  548.730 11776.69  784.462 12943.82  767.847  162.338   5.4421  170.263   5.0789 -7.925522 7.443899 
1 1 1    8    7   22 o  181.968   4.0684 14846.93  655.762 13865.32  936.388 15791.69  918.642  175.994   5.9920  187.942   5.5047 -11.94872 8.136736 
1 1 1    8    7   23 o  146.794   3.3007  9614.18  430.011  9579.30  617.354  9647.05  599.303  146.524   4.7450  147.065   4.5894 -0.5408325 6.601339 
1 1 1    8    7   24 o   65.318   2.6694  1902.24  153.632  1895.24  231.859  1907.72  205.126   65.195   4.0052   65.441   3.5301 -0.2458038 5.338823 
1 1 1    8    7   25 f  216.969   6.7722 21506.79  1304.37 21371.70  1862.23 21636.91  1827.59  216.222   9.6994  217.717   9.4537 -1.494247 13.54442 
1 1 1    8    7   26 o  134.151   3.7631  8125.65  426.382  8239.96  529.383  7914.56  719.402  135.732   4.3924  132.570   6.1114 3.162338 7.526138 
1 1 1    8    7   27 o   72.915   1.8213  2385.87  115.924  2471.54  152.249  2267.69  178.820   74.509   2.3012   71.321   2.8237 3.188309 3.642623 
1 1 1    8    7   28 o  118.846   3.2107  6377.28  296.456  6414.74  344.907  6271.34  580.043  119.850   3.2410  117.841   5.5434 2.008713 6.421331 
1 1 1    8    7   29 o  106.050   2.3324  5023.83  216.743  4975.64  283.809  5091.27  335.733  105.507   3.0294  106.593   3.5472 -1.085999 4.664728 
1 1 1    8    7   30 f   89.757   2.7165  3599.60  216.504  3599.60  216.504   0.0000   0.0000   89.757   2.7165  ?   ?       ?      ? 
1 1 1    8    7   31 f  103.808   3.6726  4845.48  338.526  4845.48  338.526   0.0000   0.0000  103.808   3.6726  ?   ?       ?      ? 
1 1 1    8    7   32 o   42.579   1.4692  809.952   55.143  819.674   73.925  797.757   82.795   42.880   1.9416   42.278   2.2055 0.6022758 2.938368 
1 1 1    8    7   33 o   49.625   1.5429  1091.15   67.550  1030.18   89.657  1171.19  102.733   48.044   2.1017   51.206   2.2595 -3.161751 3.085794 
1 1 1    8    7   34 o   46.615   2.0107  986.681   78.232  940.638  134.430  1010.26   96.199   45.693   3.3133   47.536   2.2791 -1.843479 4.021471 
1 1 1    8    7   35 o   28.627   1.8944  374.663   45.183  347.237   77.300  388.896   55.686   27.760   3.1360   29.495   2.1262 -1.735664 3.788870 
1 1 1    8    7   36 o   41.410   1.8337  756.747   61.385  738.662   72.642  801.914  114.802   40.651   2.0125   42.169   3.0660 -1.517185 3.667498 
1 1 1    8    7   37 o   51.271   1.8167  1170.84   82.215  1282.33  124.860  1085.51  109.239   53.390   2.6338   49.153   2.5029 4.236752 3.633356 
1 1 1    8    7   38 o   38.142   1.7494  649.496   58.731  699.401   90.378  613.017   77.269   39.373   2.5851   36.911   2.3576 2.462139 3.498706 
1 1 1    8    7   39 o   41.616   2.1631  785.006   78.159  770.395  100.158  807.758  124.988   41.229   2.7359   42.003   3.3512 -0.7741203 4.326151 
1 1 1    8    7   40 o   38.164   2.2715  683.277   73.558  730.521   93.475  606.437  119.210   40.137   2.6228   36.192   3.7095 3.944607 4.543077 
1 1 1    8    8    0 o  136.745   6.1252  8359.24  740.333   0.0000   0.0000  8359.24  740.333  136.745   6.1252  136.745   6.1252 -0.000000 0.000000 
1 1 1    8    8    1 o  320.446   13.530 45997.84  3849.74 45997.84  3849.74   0.0000   0.0000  320.446   13.530  ?   ?       ?      ? 
1 1 1    8    8    2 o  375.839   11.120 63102.73  3711.04 63102.73  3711.04   0.0000   0.0000  375.839   11.120  ?   ?       ?      ? 
1 1 1    8    8    3 o  273.837   7.1869 33848.82  1638.06 34592.92  2007.19 32365.00  2834.42  278.660   8.1120  269.015   11.866 9.644836 14.37378 
1 1 1    8    8    4 o  288.829   7.6331 37513.13  1838.06 36557.11  3186.01 37990.07  2250.32  285.733   12.557  291.926   8.6813 -6.192657 15.26614 
1 1 1    8    8    5 o  233.523   5.0053 24286.58  1037.25 23289.07  1465.21 25288.66  1468.57  228.702   7.2152  238.343   6.9392 -9.641861 10.01053 
1 1 1    8    8    6 o  135.186   3.6247  7973.60  411.021  7679.87  500.185  8584.34  721.258  131.454   4.2852  138.918   5.8472 -7.463486 7.249314 
1 1 1    8    8    7 o  275.779   8.2812 34023.04  2027.86 33821.95  2863.06 34225.47  2872.61  274.959   11.727  276.600   11.696 -1.640869 16.56245 
1 1 1    8    8    8 o  378.991   9.8960 65595.01  3107.73 61181.35  5382.31 67802.37  3806.33  368.487   16.450  389.496   11.006 -21.00803 19.79197 
1 1 1    8    8    9 o  525.714   10.038 123863.20  4598.11 126403.20  7268.35 122168.30  5937.18  529.577   15.457  521.852   12.813 7.724243 20.07698 
1 1 1    8    8   10 o  195.209   4.2113 16966.57  729.950 16872.00  1028.19 17062.67  1036.47  194.661   5.9485  195.756   5.9629 -1.095505 8.422636 
1 1 1    8    8   11 o  350.568   8.9931 54823.77  2652.24 56819.90  4582.00 53817.96  3252.52  354.597   14.552  346.540   10.570 8.057312 17.98616 
1 1 1    8    8   12 o  272.847   6.9670 34353.62  1440.56 31414.24  2870.38 35343.23  1665.50  264.138   12.238  281.557   6.6618 -17.41904 13.93405 
1 1 1    8    8   13 o  127.641   3.7291  7412.47  390.534  6834.11  687.428  7688.09  474.551  123.807   6.2531  131.475   4.0650 -7.668243 7.458257 
1 1 1    8    8   14 o  309.994   9.3958 43543.71  2585.73 42650.38  3663.18 44430.81  3650.41  306.749   13.449  313.240   13.124 -6.490356 18.79162 
1 1 1    8    8   16 o  138.299   6.1838  8543.58  759.381   0.0000   0.0000  8543.58  759.381  ?   ?   138.299   6.1838      ?      ? 
1 1 1    8    8   17 o  327.354   9.9917 49156.28  2904.29 49320.61  4114.59 48993.12  4100.01  327.898   14.132  326.810   14.129 1.088074 19.98338 
1 1 1    8    8   18 o   36.078   2.0401  556.710   63.735  770.529  100.823  414.395   82.255   41.631   2.7274   30.526   3.0347 11.10586 4.080204 
1 1 1    8    8   19 o  107.351   3.0706  5141.40  280.005  5157.76  348.819  5111.77  469.529  107.647   3.6493  107.054   4.9394 0.5934677 6.141273 
1 1 1    8    8   20 o  206.832   5.4615 19161.26  952.041 18993.73  1172.46 19485.53  1631.18  205.921   6.4123  207.743   8.8428 -1.822754 10.92302 
1 1 1    8    8   21 o  103.951   3.0923  4898.60  270.101  5081.39  335.516  4561.98  455.302  106.830   3.5370  101.071   5.0733 5.759109 6.184515 
1 1 1    8    8   22 o   43.253   1.6016  825.177   60.917  875.430   93.959  788.736   80.012   44.378   2.3845   42.128   2.1389 2.249546 3.203232 
1 1 1    8    8   23 o  104.236   2.9577  4702.61  255.641  5237.70  462.095  4466.61  306.879  108.314   4.8047  100.158   3.4506 8.155350 5.915361 
1 1 1    8    8   24 o  291.680   9.1577 39614.26  2370.96 38783.81  3370.46 40427.76  3335.89  288.434   13.160  294.927   12.738 -6.493011 18.31534 
1 1 1    8    8   25 o  103.226   3.0649  4723.69  259.837  4862.16  469.676  4662.61  311.917  104.183   5.0771  102.270   3.4348 1.913040 6.129879 
1 1 1    8    8   26 o  116.716   2.7836  6099.85  287.811  5893.85  417.155  6286.98  397.602  114.800   4.0923  118.631   3.7745 -3.831039 5.567242 
1 1 1    8    8   27 o   67.598   1.9246  2027.38  115.023  2132.73  172.378  1942.83  154.432   69.165   2.8068   66.031   2.6339 3.134766 3.849107 
1 1 1    8    8   28 o   18.542   1.7365  147.818   27.658  174.242   46.696  133.538   34.327   19.768   2.6604   17.316   2.2325 2.451164 3.472988 
1 1 1    8    8   29 o  121.679   3.5245  6725.84  362.825  6787.67  450.955  6612.34  610.964  122.834   4.1346  120.523   5.7090 2.310715 7.048923 
1 1 1    8    8   30 o  156.624   5.1164 11148.68  711.550 11148.68  711.550   0.0000   0.0000  156.624   5.1164  ?   ?       ?      ? 
1 1 1    8    8   31 o   22.440   2.3936  218.552   45.569  295.929   73.698  170.659   57.981   25.685   3.2314   19.195   3.5320 6.490448 4.787129 
1 1 1    8    8   32 o   71.609   2.6176  2355.09  151.396  2200.70  274.422  2422.65  181.519   69.659   4.4367   73.560   2.7791 -3.900833 5.235177 
1 1 1    8    8   33 o  106.172   3.6027  5081.32  339.639   0.0000   0.0000  5081.32  339.639  ?   ?   106.172   3.6027      ?      ? 
1 1 1    8    8   34 o   48.581   2.1553  1046.03   84.259  1099.93  158.462  1024.79   99.489   49.308   3.6193   47.854   2.3414 1.453827 4.310604 
1 1 1    8    8   35 o   45.796   2.0683  938.767   82.215  921.784  105.257  965.340  131.665   45.327   2.6152   46.265   3.2051 -0.9374580 4.136633 
1 1 1    8    8   36 o   48.901   1.7885  1053.24   76.923  1239.04  118.866  919.365  100.901   52.539   2.5479   45.264   2.5105 7.274967 3.576945 
1 1 1    8    8   37 o   66.943   2.0328  2025.10  120.282  1990.04  177.929  2054.61  163.228   66.353   3.0200   67.534   2.7220 -1.180481 4.065641 
1 1 1    8    8   38 o   19.435   2.1506  177.260   33.714  165.732   58.055  183.127   41.413   18.705   3.6264   20.166   2.3128 -1.461597 4.301113 
1 1 1    8    8   39 o   22.961   2.5329  249.692   49.469  284.575   67.716  209.771   72.442   24.985   3.0523   20.937   4.0431 4.048073 5.065855 
1 1 1    8    8   40 o   40.861   1.7084  738.169   60.920  845.322   97.665  669.924   77.942   43.193   2.5465   38.529   2.2782 4.663662 3.416888 
1 1 1    8    9    1 o   95.115   2.3295  4020.01  196.678  4131.34  277.789  3908.10  278.503   96.436   3.2441   93.793   3.3441 2.643463 4.659048 
1 1 1    8    9    2 o  155.348   4.1984 10766.63  546.222 10829.86  670.308 10641.67  942.365  156.081   4.8366  154.616   6.8640 1.464798 8.396896 
1 1 1    8    9    3 o  263.894   6.9286 31245.29  1527.16 31564.95  1871.60 30608.47  2641.65  266.170   7.9190  261.618   11.372 4.552246 13.85729 
1 1 1    8    9    4 o  144.346   3.7982  9006.73  465.310  8438.98  570.838 10130.97  803.269  137.785   4.6658  150.907   5.9947 -13.12209 7.596447 
1 1 1    8    9    5 o  188.980   5.2157 16177.23  814.571 16685.10  994.183 15139.97  1420.81  193.680   5.7809  184.279   8.6831 9.400101 10.43146 
1 1 1    8    9    6 o   43.420   1.9117  821.584   68.078  797.432   81.300  878.258  124.536   42.375   2.1607   44.465   3.1542 -2.089336 3.823325 
1 1 1    8    9    7 o  327.054   6.8964 47762.03  2001.98 46184.06  2828.69 49345.67  2833.78  321.612   9.9053  332.496   9.5983 -10.88364 13.79283 
1 1 1    8    9    8 o   38.789   2.2955  676.048   78.164  760.148  107.768  582.703  113.537   41.365   2.9341   36.212   3.5310 5.153439 4.590941 
1 1 1    8    9    9 o   73.589   1.9711  2410.27  128.555  2512.46  179.045  2301.54  184.697   75.204   2.6812   71.975   2.8900 3.229355 3.942201 
1 1 1    8    9   10 o  128.654   3.4776  7523.58  343.404  7044.19  676.848  7689.76  398.502  125.766   6.0610  131.542   3.4118 -5.776428 6.955283 
1 1 1    8    9   11 o  157.581   3.9544 10898.71  486.184 11391.04  960.977 10729.34  563.642  159.829   6.7713  155.333   4.0865 4.496017 7.908890 
1 1 1    8    9   12 o  152.760   3.1456 10405.16  417.569 10271.16  660.230 10494.49  539.082  151.904   4.8949  153.616   3.9521 -1.711731 6.291192 
1 1 1    8    9   13 o   68.471   2.7174  2093.01  164.532  1967.82  239.083  2205.64  226.772   66.513   4.0482   70.430   3.6261 -3.917725 5.434752 
1 1 1    8    9   14 o   78.572   4.2125  2747.25  293.893  2747.25  293.893   0.0000   0.0000   78.572   4.2125  ?   ?       ?      ? 
1 1 1    8    9   15 o  109.196   3.6604  5317.29  354.725  5288.30  509.212  5344.63  494.428  108.899   5.2661  109.494   5.0854 -0.5947342 7.320764 
1 1 1    8    9   16 o   62.672   2.4386  1830.39  120.717  1560.62  221.663  1944.14  143.934   59.202   4.2167   66.141   2.4508 -6.938835 4.877136 
1 1 1    8    9   17 f  179.988   4.8665 14491.24  728.753 14540.73  1277.49 14467.37  887.287  179.952   7.9949  180.023   5.5507 -0.7106018E-01 9.732911 
1 1 1    8    9   18 o   38.472   2.1580  654.799   72.354  676.124  114.650  640.684   93.274   38.984   3.3121   37.961   2.7672 1.023720 4.315943 
1 1 1    8    9   19 o   43.906   1.8229  848.500   69.130  821.680   87.456  893.164  112.861   42.997   2.2907   44.815   2.8362 -1.818275 3.645708 
1 1 1    8    9   20 o  107.872   3.0949  5200.50  283.948  5231.49  354.548  5145.06  474.170  108.388   3.6839  107.356   4.9742 1.031708 6.189785 
1 1 1    8    9   21 o   52.420   1.7205  1234.29   79.226  1101.65  116.662  1347.82  107.931   49.773   2.6397   55.068   2.2073 -5.294193 3.440944 
1 1 1    8    9   22 o  155.495   4.3637 10917.01  559.523 10574.62  988.356 11078.49  678.763  153.436   7.2544  157.554   4.8518 -4.117416 8.727304 
1 1 1    8    9   23 o  107.574   3.1436  5111.29  278.564  5308.90  501.926  5023.33  334.869  108.957   5.1880  106.190   3.5515 2.767838 6.287125 
1 1 1    8    9   24 o   75.153   2.4676  2482.65  159.762  2381.74  200.902  2656.23  263.495   73.135   3.0937   77.172   3.8453 -4.036949 4.935289 
1 1 1    8    9   25 o   62.514   2.6841  1761.16  146.811  1633.60  222.880  1858.93  195.122   60.462   4.1515   64.566   3.4034 -4.103939 5.368215 
1 1 1    8    9   26 o  145.609   3.3389  9535.22  430.937  9155.71  619.729  9890.52  599.642  142.741   4.8896  148.478   4.5482 -5.737503 6.677898 
1 1 1    8    9   27 o   89.044   2.7670  3599.77  209.665  3737.82  264.389  3365.83  344.168   91.491   3.2545   86.597   4.4759 4.893715 5.534008 
1 1 1    8    9   28 o   33.625   1.6101  503.062   47.170  507.616   74.395  500.001   60.999   33.740   2.4832   33.509   2.0501 0.2308960 3.220111 
1 1 1    8    9   29 o   48.223   2.4580  1053.56  103.451  977.114  158.322  1110.52  136.660   46.630   3.8238   49.816   3.0895 -3.185635 4.915921 
1 1 1    8    9   30 o   54.110   2.5494  1318.88  121.583  1287.59  182.147  1344.02  163.285   53.487   3.8352   54.733   3.3598 -1.245930 5.098758 
1 1 1    8    9   31 o  102.449   3.5880  4778.69  326.093  5028.22  473.158  4552.94  450.041  104.991   5.0754   99.907   5.0731 5.084023 7.176042 
1 1 1    8    9   32 o   36.576   2.1534  597.110   69.935   0.0000   0.0000  597.110   69.935  ?   ?    36.576   2.1534      ?      ? 
1 1 1    8    9   33 o   61.996   2.6284  1842.19  126.183  1506.22  235.215  1977.95  149.519   57.505   4.6065   66.487   2.5327 -8.981586 5.256854 
1 1 1    8    9   34 o   64.339   2.0263  1888.01  113.936  1644.78  169.406  2088.90  153.959   60.415   3.1579   68.263   2.5400 -7.847927 4.052629 
1 1 1    8    9   35 o   70.235   2.4594  2209.55  149.272  2134.21  189.007  2334.45  243.352   68.801   3.0938   71.668   3.8240 -2.866829 4.918851 
1 1 1    8    9   36 o   35.430   1.7087  559.771   53.097  584.125   82.489  542.541   69.381   36.059   2.5763   34.801   2.2453 1.258141 3.417370 
1 1 1    8    9   37 o   43.039   1.8036  827.696   67.821  867.163  106.869  801.083   87.757   43.846   2.7450   42.233   2.3402 1.612728 3.607126 
1 1 1    8    9   38 o   46.200   2.2495  991.968   89.236  1053.85  114.915  897.971  141.626   48.233   2.6832   44.168   3.6112 4.065350 4.498938 
1 1 1    8    9   39 o   67.844   2.5946  2170.56  147.277  2269.80  183.068  1988.50  247.959   70.581   2.9210   65.107   4.2891 5.473846 5.189281 
1 1 1    8    9   40 o   24.020   2.3237  265.707   49.442  286.233   69.931  245.192   69.912   24.982   3.1525   23.058   3.4146 1.923992 4.647366 
1 1 1    8   10    0 o   41.755   3.3630  789.268  122.826  789.268  122.826   0.0000   0.0000   41.755   3.3630   41.755   3.3630 -0.000000 0.000000 
1 1 1    8   10    1 o   98.789   2.9386  4400.19  242.687  4145.41  414.880  4532.72  299.220   96.566   4.8385  101.011   3.3361 -4.444641 5.877126 
1 1 1    8   10    2 o  185.645   4.0685 15348.53  669.394 16424.56  946.274 14270.72  947.058  192.178   5.5453  179.112   5.9548 13.06631 8.136965 
1 1 1    8   10    3 o  178.226   4.6408 13969.74  697.576 13619.62  856.030 14661.81  1203.54  175.003   5.5088  181.449   7.4700 -6.446457 9.281558 
1 1 1    8   10    4 o  146.706   4.5848  9566.73  597.247  9566.73  597.247   0.0000   0.0000  146.706   4.5848  ?   ?       ?      ? 
1 1 1    8   10    5 o  251.259   7.6097 28126.47  1697.74 28126.47  1697.74   0.0000   0.0000  251.259   7.6097  ?   ?       ?      ? 
1 1 1    8   10    6 o  199.805   4.3182 17770.85  766.108 17642.35  1081.78 17900.14  1085.11  199.080   6.1197  200.531   6.0940 -1.451416 8.636410 
1 1 1    8   10    7 o  133.128   3.0010  7879.98  354.689  7681.03  499.774  8081.86  503.457  131.433   4.2824  134.823   4.2055 -3.389389 6.002043 
1 1 1    8   10    8 o  165.247   3.6170 12152.92  530.570 12441.05  748.601 11862.09  752.088  167.221   5.0417  163.273   5.1876 3.947449 7.233950 
1 1 1    8   10    9 o  200.356   6.1053 17880.69  1086.16   0.0000   0.0000 17880.69  1086.16  ?   ?   200.356   6.1053      ?      ? 
1 1 1    8   10   10 o   50.028   1.8872  1076.82   82.159  1291.61  133.453  945.732  104.258   53.917   2.7875   46.139   2.5448 7.777634 3.774462 
1 1 1    8   10   11 o  168.722   3.7379 12683.02  559.698 13122.15  790.142 12240.78  792.930  171.665   5.1837  165.780   5.3866 5.884872 7.475729 
1 1 1    8   10   12 o   99.033   2.9282  4445.09  240.520  4604.88  294.856  4127.33  415.801  101.780   3.2626   96.286   4.8634 5.494431 5.856344 
1 1 1    8   10   13 o  137.946   4.2185  8468.18  516.711  8468.18  516.711   0.0000   0.0000  137.946   4.2185  ?   ?       ?      ? 
1 1 1    8   10   14 o  166.892   7.3278 12471.32  1085.91   0.0000   0.0000 12471.32  1085.91  ?   ?   166.892   7.3278      ?      ? 
1 1 1    8   10   15 o  142.398   3.8944  8987.82  460.948  9214.97  814.151  8880.65  559.207  143.594   6.3853  141.203   4.4601 2.390640 7.788777 
1 1 1    8   10   16 o  180.975   5.4877 14617.37  881.842   0.0000   0.0000 14617.37  881.842  ?   ?   180.975   5.4877      ?      ? 
1 1 1    8   10   17 o  196.779   6.1504 17454.31  1073.38 16764.11  1533.21 18117.75  1503.21  192.878   8.9523  200.680   8.4359 -7.802063 12.30076 
1 1 1    8   10   18 o  196.463   6.0691 17389.27  1058.47 17315.56  1512.32 17460.05  1481.94  196.019   8.6888  196.906   8.4759 -0.8868103 12.13820 
1 1 1    8   10   19 o   60.157   2.1389  1607.86  105.684  1615.23  189.972  1604.55  127.181   60.234   3.5519   60.080   2.3840 0.1537819 4.277820 
1 1 1    8   10   20 o  157.793   4.3653 11231.82  569.107 10930.57  1002.88 11374.91  691.172  155.961   7.2418  159.625   4.8764 -3.664215 8.730624 
1 1 1    8   10   21 o   23.290   1.9043  219.354   34.680  288.433   71.628  198.202   39.635   25.461   3.1683   21.119   2.1136 4.342276 3.808583 
1 1 1    8   10   22 f  119.388   3.5825  6498.11  348.522  6035.80  621.998  6709.68  420.781  116.070   6.0351  122.706   3.8620 -6.635780 7.164996 
1 1 1    8   10   23 o  140.600   3.2242  8844.43  401.810  8492.73  578.047  9173.25  558.927  137.860   4.7221  143.339   4.3914 -5.479538 6.448499 
1 1 1    8   10   24 o   63.043   1.8401  1754.80  102.544  1918.43  154.226  1625.15  137.285   65.654   2.6455   60.432   2.5584 5.221737 3.680245 
1 1 1    8   10   25 o  110.969   3.8624  5569.09  378.315  5150.88  551.789  5940.06  519.689  106.922   5.8120  115.017   5.0886 -8.095535 7.724800 
1 1 1    8   10   26 o  123.880   3.4706  6763.66  356.913  7284.04  638.646  6527.32  430.398  127.019   5.6625  120.741   4.0145 6.278732 6.941165 
1 1 1    8   10   27 o  107.813   3.5930  5200.77  343.964   0.0000   0.0000  5200.77  343.964  ?   ?   107.813   3.5930      ?      ? 
1 1 1    8   10   28 o   94.128   3.5845  4061.27  294.687  3668.79  445.315  4367.05  393.061   89.838   5.5824   98.418   4.4978 -8.580635 7.168945 
1 1 1    8   10   29 o   72.452   1.9971  2336.97  128.133  2484.57  189.919  2213.65  173.595   74.535   2.8696   70.370   2.7782 4.164803 3.994132 
1 1 1    8   10   30 o   31.023   1.9500  429.905   52.895  427.371   68.950  433.530   82.459   30.932   2.5104   31.115   2.9846 -0.1831417 3.899999 
1 1 1    8   10   31 o   80.657   2.6484  2929.88  182.675  2923.02  229.344  2941.79  302.128   80.692   3.2009   80.623   4.2203 0.6908417E-01 5.296894 
1 1 1    8   10   32 o   26.454   2.2213  331.459   44.382  281.126   86.941  349.198   51.613   24.935   3.9267   27.973   2.0780 -3.038143 4.442629 
1 1 1    8   10   33 o   30.384   1.6862  434.437   42.077  351.300   70.906  479.629   52.277   27.972   2.8548   32.795   1.7952 -4.822905 3.372302 
1 1 1    8   10   34 o   29.471   2.0618  386.036   53.472  358.594   70.183  424.008   82.558   28.252   2.7977   30.690   3.0295 -2.437836 4.123697 
1 1 1    8   10   35 o   52.227   1.8541  1234.66   84.851  1157.12  128.498  1294.62  112.987   50.706   2.8540   53.747   2.3675 -3.041309 3.708115 
1 1 1    8   10   36 o   52.446   1.7126  1231.05   79.482  1279.72  118.230  1190.91  107.364   53.371   2.4948   51.521   2.3469 1.850395 3.425190 
1 1 1    8   10   37 o   35.998   2.1494  594.353   67.704  634.213   90.449  543.561  102.102   37.464   2.7190   34.533   3.3298 2.931046 4.298869 
1 1 1    8   10   38 o   60.832   1.9625  1674.49  105.499  1714.76  157.818  1641.95  141.852   61.437   2.8930   60.228   2.6525 1.209053 3.924918 
1 1 1    8   10   39 o   70.343   2.1119  2255.76  131.608  2286.47  193.267  2229.21  179.714   70.730   3.0773   69.955   2.8932 0.7751465 4.223773 
1 1 1    8   11    0 o  314.467   9.3933 44406.45  2609.81 46668.24  3699.28 42165.20  3682.44  322.566   12.963  306.368   13.597 -0.000000 0.000000 
1 1 1    8   11    1 o  297.402   8.8498 39696.37  2334.24 37367.87  3292.43 42049.63  3309.88  288.546   12.850  306.258   12.171 -17.71262 17.69955 
1 1 1    8   11    2 o   29.243   1.8774  398.249   45.740  319.952   74.874  444.866   57.774   26.836   3.1421   31.650   2.0558 -4.814047 3.754888 
1 1 1    8   11    3 o  386.625   9.8661 66987.55  3196.85 66285.78  3912.60 68396.99  5544.85  384.502   11.460  388.748   16.063 -4.246002 19.73222 
1 1 1    8   11    4 o   95.020   3.1058  4169.11  239.644  4430.00  291.036  3619.74  422.328   99.847   3.2827   90.194   5.2734 9.653732 6.211639 
1 1 1    8   11    5 o  260.067   6.9834 30846.14  1505.32 31963.35  1845.21 28623.08  2602.87  267.643   7.7643  252.491   11.610 15.15222 13.96675 
1 1 1    8   11    6 o  389.815   10.089 68430.52  3295.24 68054.99  4037.34 69179.89  5703.25  389.297   11.680  390.333   16.455 -1.035370 20.17883 
1 1 1    8   11    7 o  196.707   4.2386 17233.56  740.246 16895.99  1045.73 17572.61  1048.01  194.771   6.0466  198.643   5.9416 -3.872452 8.477257 
1 1 1    8   11    8 o  179.574   4.7946 14463.54  721.013 14125.24  1239.88 14636.40  886.273  177.844   7.8516  181.305   5.5052 -3.460571 9.589272 
1 1 1    8   11    9 o   92.763   2.7550  3817.94  216.571  3855.10  366.542  3798.01  268.437   93.088   4.4345   92.439   3.2704 0.6483765 5.510046 
1 1 1    8   11   10 o   96.495   3.4067  4147.03  291.734  4025.93  415.023  4265.32  410.168   95.096   4.9150   97.893   4.7187 -2.796936 6.813498 
1 1 1    8   11   11 o   59.636   2.2009  1614.07  108.962  1680.21  133.873  1484.28  187.547   61.497   2.4516   57.775   3.6558 3.721584 4.401774 
1 1 1    8   11   12 o  196.997   5.2378 17448.73  861.827 17626.68  1056.35 17094.49  1490.38  198.764   5.9853  195.231   8.5973 3.533051 10.47557 
1 1 1    8   11   13 o   85.383   2.6097  3226.92  187.132  3192.61  229.360  3295.23  323.638   84.737   3.0483   86.029   4.2367 -1.291733 5.219388 
1 1 1    8   11   14 o  185.997   5.0020 15735.53  773.137 14749.95  1334.06 16233.94  948.696  181.260   8.2888  190.734   5.6016 -9.474121 10.00409 
1 1 1    8   11   15 o  131.173   4.2262  7687.90  491.761  7656.53  710.496  7716.74  681.331  130.897   6.1129  131.448   5.8374 -0.5511017 8.452352 
1 1 1    8   11   16 o   27.859   2.1965  374.608   46.251  287.911   88.076  407.619   54.348   25.429   3.9007   30.289   2.0208 -4.859570 4.393008 
1 1 1    8   11   17 f   90.403   3.1833  3643.64  254.734  3632.55  375.050  3653.13  347.071   90.261   4.6795   90.545   4.3169 -0.2841949 6.366589 
1 1 1    8   11   18 o  121.040   3.4790  6553.66  347.085  6498.88  617.642  6578.94  419.605  120.549   5.7701  121.530   3.8884 -0.9804459 6.958039 
1 1 1    8   11   19 o   42.476   1.6013  799.621   59.918  820.262   91.132  783.904   79.523   42.955   2.3893   41.998   2.1325 0.9571877 3.202531 
1 1 1    8   11   20 o  121.966   5.7273  6651.75  620.265  6651.75  620.265   0.0000   0.0000  121.966   5.7273  ?   ?       ?      ? 
1 1 1    8   11   21 o   91.234   3.2354  3721.59  261.074  3615.35  383.446  3813.39  356.458   89.995   4.7984   92.473   4.3412 -2.477417 6.470790 
1 1 1    8   11   22 o   22.603   1.7667  260.282   29.116  167.140   55.076  296.408   34.300   19.375   3.2014   25.830   1.4955 -6.455513 3.533464 
1 1 1    8   11   23 o   18.319   1.7335  136.414   26.796  194.583   47.934  109.973   32.317   20.912   2.5814   15.725   2.3145 5.187501 3.467080 
1 1 1    8   11   24 o  192.432   5.9723 16667.97  1020.48   0.0000   0.0000 16667.97  1020.48  ?   ?   192.432   5.9723      ?      ? 
1 1 1    8   11   25 o   32.225   2.1807  490.464   52.076  413.688  104.854  515.603   60.000   30.407   3.8836   34.044   1.9848 -3.637072 4.361382 
1 1 1    8   11   26 o  121.903   5.5862  6711.61  604.666   0.0000   0.0000  6711.61  604.666  ?   ?   121.903   5.5862      ?      ? 
1 1 1    8   11   27 o  110.240   3.2374  5543.69  302.222  5713.96  378.189  5242.80  502.733  112.873   3.7734  107.608   5.2615 5.264915 6.474707 
1 1 1    8   11   28 o   68.519   2.3853  2159.83  139.305  2338.94  178.542  1881.14  222.717   72.350   2.7792   64.688   3.8774 7.661430 4.770580 
1 1 1    8   11   29 o   48.147   2.1183  1052.96   87.682  1104.67  112.492  972.912  139.964   49.731   2.5475   46.564   3.3852 3.167225 4.236635 
1 1 1    8   11   30 o   77.961   3.0725  2755.05  211.903  2717.28  312.180  2787.32  288.563   77.394   4.5427   78.528   4.1384 -1.133560 6.145082 
1 1 1    8   11   31 o   20.148   2.6467  187.362   45.920  177.421   68.856  195.324   61.626   19.452   4.1150   20.844   3.3296 -1.392586 5.293325 
1 1 1    8   11   32 o   29.188   1.6153  392.542   38.981  346.186   66.732  416.554   48.027   27.803   2.7031   30.574   1.7691 -2.770880 3.230563 
1 1 1    8   11   33 o   39.325   2.3120  721.310   68.714  651.025  136.747  745.051   79.477   37.830   4.0709   40.820   2.1927 -2.989506 4.623924 
1 1 1    8   11   34 o   91.483   2.4036  3788.02  194.600  3719.37  285.515  3847.58  265.938   90.635   3.5477   92.331   3.2438 -1.696205 4.807120 
1 1 1    8   11   35 o   30.180   1.7987  420.575   46.307  360.412   73.455  460.254   59.654   28.283   2.9249   32.076   2.0945 -3.792486 3.597441 
1 1 1    8   11   36 f   36.620   2.1027  616.685   66.820  670.255   88.264  544.763  102.272   38.597   2.5754   34.644   3.3246 3.952736 4.205468 
1 1 1    8   11   37 o   34.750   1.7811  534.378   53.758  597.555   87.298  495.788   68.229   36.325   2.7065   33.175   2.3162 3.150299 3.562270 
1 1 1    8   11   38 o   57.180   2.5172  1556.10  113.927  1384.48  209.620  1628.05  135.722   54.369   4.3421   59.991   2.5479 -5.622337 5.034444 
1 1 1    8   11   39 o   41.318   2.3516  771.318   86.274   0.0000   0.0000  771.318   86.274  ?   ?    41.318   2.3516      ?      ? 
1 1 1    8   12    0 o  353.892   11.008 56710.01  3422.85 49913.41  4849.59 63456.69  4831.75  332.205   16.534  375.578   14.538 -0.000000 0.000000 
1 1 1    8   12    1 o   79.280   2.6604  2822.18  173.926  2872.15  211.063  2716.45  307.009   80.402   2.9564   78.157   4.4238 2.245033 5.320746 
1 1 1    8   12    2 o  160.900   4.9856 11548.37  710.243 10440.90  995.256 12697.66  1013.87  153.008   7.3255  168.792   6.7647 -15.78351 9.971116 
1 1 1    8   12    3 o  125.053   3.6386  7034.33  376.876  7174.58  459.399  6745.68  659.064  127.033   4.0728  123.074   6.0308 3.958626 7.277236 
1 1 1    8   12    4 o  181.530   4.9982 14943.60  754.251 13965.14  1300.22 15439.86  925.974  176.829   8.2809  186.231   5.5997 -9.402481 9.996484 
1 1 1    8   12    5 o  170.424   3.7423 12934.23  565.872 12339.89  799.715 13530.20  800.814  166.492   5.4095  174.357   5.1726 -7.865265 7.484535 
1 1 1    8   12    6 o  133.389   3.5543  7666.36  403.413  7094.74  495.567  8789.27  694.579  126.291   4.4192  140.487   5.5680 -14.19592 7.108585 
1 1 1    8   12    7 o   82.995   2.9804  3065.00  219.567  3137.00  309.172  2991.74  311.875   83.982   4.1460   82.009   4.2828 1.972565 5.960887 
1 1 1    8   12    8 o  222.095   5.8619 22107.39  1090.29 21949.04  1882.01 22187.39  1337.62  221.210   9.5815  222.980   6.7559 -1.770309 11.72375 
1 1 1    8   12    9 o  135.606   3.7892  8317.63  428.091  7818.01  736.122  8572.95  526.227  132.400   6.2615  138.813   4.2693 -6.413162 7.578472 
1 1 1    8   12   10 o  183.129   4.9306 15082.40  754.013 15288.97  924.784 14672.74  1302.31  185.206   5.6234  181.053   8.1007 4.153519 9.861266 
1 1 1    8   12   11 o  179.870   7.9607 14500.99  1271.43 14500.99  1271.43   0.0000   0.0000  179.870   7.9607  ?   ?       ?      ? 
1 1 1    8   12   12 o  171.036   5.3402 13104.34  810.970 13278.99  1154.59 12934.28  1139.33  172.161   7.5528  169.911   7.5517 2.249039 10.68048 
1 1 1    8   12   13 o   60.404   2.2026  1641.04  110.963  1678.29  136.226  1567.59  191.286   61.452   2.4966   59.356   3.6294 2.095085 4.405122 
1 1 1    8   12   14 o   98.577   2.3532  4326.21  205.805  4193.33  293.970  4453.94  288.220   97.086   3.4101  100.067   3.2437 -2.981186 4.706417 
1 1 1    8   12   15 o   81.705   2.4007  2832.02  168.849  2444.44  209.666  3547.24  284.814   74.131   3.1852   89.278   3.5928 -15.14683 4.801453 
1 1 1    8   12   16 o  217.413   6.6062 21338.04  1275.03 21984.63  1818.86 20713.30  1787.88  220.674   9.2824  214.152   9.4022 6.521683 13.21233 
1 1 1    8   12   17 o   37.261   1.9642  603.070   57.571  648.450  113.119  587.208   66.880   38.171   3.3375   36.351   2.0720 1.820122 3.928361 
1 1 1    8   12   18 o  113.560   3.4652  5873.79  321.005  5453.34  571.804  6067.28  387.898  110.403   5.8328  116.716   3.7429 -6.312370 6.930428 
1 1 1    8   12   19 o   55.209   2.3352  1354.86  114.474   0.0000   0.0000  1354.86  114.474  ?   ?    55.209   2.3352      ?      ? 
1 1 1    8   12   20 o  151.575   3.9845 10018.01  507.610 11061.51  891.428  9517.28  617.503  157.115   6.3898  146.036   4.7621 11.07907 7.969086 
1 1 1    8   12   21 o  137.025   4.2984  8403.95  521.948  9183.93  754.523  7688.19  722.790  143.142   5.9363  130.908   6.2181 12.23439 8.596828 
1 1 1    8   12   22 o   20.227   2.2382  176.153   27.418  198.971   73.718  172.489   29.537   20.752   4.1458   19.702   1.6884 1.049532 4.476379 
1 1 1    8   12   23 o  123.300   3.9791  6789.45  435.645   0.0000   0.0000  6789.45  435.645  ?   ?   123.300   3.9791      ?      ? 
1 1 1    8   12   24 f  104.898   2.5492  4915.28  237.090  4933.37  345.098  4899.12  326.283  105.063   3.6992  104.732   3.5086 0.3303986 5.098437 
1 1 1    8   12   25 o  153.828   3.4672 10640.46  473.387 10649.82  679.628 10631.63  659.755  153.865   4.9745  153.790   4.8313 0.7449341E-01 6.934492 
1 1 1    8   12   26 o   63.587   2.2374  1783.53  124.221  1687.09  159.832  1930.63  197.408   61.474   2.9281   65.701   3.3838 -4.226772 4.474845 
1 1 1    8   12   27 o   68.232   2.7890  2097.05  167.382  2054.47  253.292  2130.07  223.015   67.555   4.2226   68.908   3.6448 -1.352760 5.578086 
1 1 1    8   12   28 o   51.118   1.8235  1187.15   81.017  1048.45  123.529  1291.85  107.324   48.415   2.8734   53.820   2.2458 -5.404499 3.646934 
1 1 1    8   12   29 o   36.575   2.0138  586.257   64.277  536.336   82.285  664.406  102.953   34.636   2.6755   38.515   3.0104 -3.878647 4.027527 
1 1 1    8   12   30 o   95.898   3.4989  4191.01  297.448  4206.11  433.519  4177.57  408.871   95.991   5.0862   95.805   4.8063 0.1856155 6.997861 
1 1 1    8   12   31 o   42.929   1.7196  847.192   62.830  732.489  100.579  920.596   80.460   40.429   2.8017   45.428   1.9947 -4.999077 3.439240 
1 1 1    8   12   32 o   47.928   1.7774  1025.22   74.684  1050.46  115.780  1007.22   97.736   48.401   2.6939   47.455   2.3194 0.9459915 3.554875 
1 1 1    8   12   33 o   17.050   3.2147  142.413   50.148  101.348   80.473  168.484   64.121   15.177   5.0777   18.924   3.9439 -3.747271 6.429388 
1 1 1    8   12   34 o   30.450   1.8184  425.489   47.394  377.282   75.451  456.905   60.909   28.943   2.9359   31.957   2.1465 -3.013973 3.636857 
1 1 1    8   12   35 o   18.070   2.3366  151.790   36.385  127.699   51.958  174.973   50.970   16.446   3.6531   19.695   2.9145 -3.249599 4.673252 
1 1 1    8   12   36 o   42.552   2.5824  838.735   95.001  778.346  149.312  879.809  123.141   41.087   4.0926   44.017   3.1506 -2.929508 5.164885 
1 1 1    8   12   37 o   24.712   2.4645  274.956   38.187  297.630   96.619  270.758   41.572   24.853   4.5457   24.570   1.9055 0.2826481 4.928939 
1 1 1    8   12   38 o   58.327   2.3773  1505.07  111.722  1706.50  212.756  1428.39  131.278   60.537   3.9580   56.117   2.6346 4.420029 4.754632 
1 1 1    8   12   39 o   28.163   1.9027  361.232   45.961  358.697   75.205  362.742   58.067   27.996   3.0253   28.331   2.3082 -0.3349266 3.805302 
1 1 1    8   13    0 o  132.295   6.1871  7835.71  723.173  7835.71  723.173   0.0000   0.0000  132.295   6.1871  132.295   6.1871 -0.000000 0.000000 
1 1 1    8   13    1 o  103.877   3.2592  4926.84  277.997  5153.66  338.871  4460.01  486.141  107.674   3.5444  100.080   5.4705 7.593742 6.518371 
1 1 1    8   13    2 o   53.180   2.1534  1246.48   95.212  1227.92  115.432  1285.98  168.406   52.574   2.4727   53.786   3.5262 -1.211506 4.306745 
1 1 1    8   13    3 o   59.840   2.6073  1603.70  137.507  1738.11  188.935  1452.33  200.510   62.532   3.4027   57.148   3.9514 5.383457 5.214576 
1 1 1    8   13    4 o  139.696   3.1471  8693.39  389.627  9316.18  551.130  8071.12  550.902  144.715   4.2890  134.678   4.6067 10.03720 6.294252 
1 1 1    8   13    5 o  124.832   3.4631  6837.56  365.767  7260.82  628.414  6620.70  449.812  127.666   5.5435  121.999   4.1523 5.666054 6.926209 
1 1 1    8   13    6 o   97.343   2.9439  4281.02  239.401  4016.89  409.331  4418.34  295.143   94.991   4.8530   99.696   3.3340 -4.704597 5.887877 
1 1 1    8   13    7 o   41.820   2.2214  779.224   81.651  641.231  113.632  926.525  117.403   37.979   3.3696   45.660   2.8957 -7.681389 4.442868 
1 1 1    8   13    8 o  200.877   5.2683 17937.21  889.511 17726.10  1091.17 18355.40  1535.77  199.343   6.1646  202.410   8.5449 -3.067551 10.53654 
1 1 1    8   13    9 o  114.264   3.8056  5808.74  386.120  5808.74  386.120   0.0000   0.0000  114.264   3.8056  ?   ?       ?      ? 
1 1 1    8   13   10 o   96.753   3.3238  4170.56  285.528  4096.61  402.552  4245.44  405.055   95.887   4.7280   97.618   4.6730 -1.730225 6.647634 
1 1 1    8   13   11 o   29.987   2.0397  431.312   48.912  488.039   60.119  320.242   84.122   33.144   2.0428   26.830   3.5310 6.313622 4.079347 
1 1 1    8   13   12 o   78.708   2.9699  2755.76  207.404  2827.53  300.510  2690.48  286.610   79.683   4.2472   77.733   4.1524 1.950005 5.939817 
1 1 1    8   13   13 f  124.526   5.8666  6927.56  648.686  6927.56  648.686   0.0000   0.0000  124.526   5.8666  ?   ?       ?      ? 
1 1 1    8   13   14 o   86.211   3.0935  3305.69  236.808  3305.69  236.808   0.0000   0.0000   86.211   3.0935  ?   ?       ?      ? 
1 1 1    8   13   15 o  131.195   3.0125  7681.40  350.339  7241.94  498.883  8108.99  492.096  127.470   4.4076  134.920   4.1076 -7.449379 6.024904 
1 1 1    8   13   16 o  123.091   2.8699  6793.78  311.198  5866.64  442.993  7697.09  437.263  114.715   4.3490  131.468   3.7457 -16.75309 5.739744 
1 1 1    8   13   17 o   82.398   2.8900  3020.08  211.447   0.0000   0.0000  3020.08  211.447  ?   ?    82.398   2.8900      ?      ? 
1 1 1    8   13   18 o   86.767   3.0826  3349.56  237.496   0.0000   0.0000  3349.56  237.496  ?   ?    86.767   3.0826      ?      ? 
1 1 1    8   13   19 o  118.157   3.8052  6218.57  399.227   0.0000   0.0000  6218.57  399.227  ?   ?   118.157   3.8052      ?      ? 
1 1 1    8   13   20 o  125.754   4.1863  7106.37  465.964  6760.15  675.621  7420.45  643.498  122.768   6.1977  128.739   5.6293 -5.970360 8.372601 
1 1 1    8   13   21 o   32.398   2.3257  520.152   51.081  387.212  111.832  555.200   57.421   29.451   4.2764   35.345   1.8296 -5.893862 4.651372 
1 1 1    8   13   22 o   43.836   1.6302  862.539   62.868  771.934   92.029  941.818   86.085   41.651   2.4884   46.021   2.1066 -4.370045 3.260329 
1 1 1    8   13   23 o   33.308   1.6670  500.384   47.879  464.388   75.990  524.082   61.656   32.291   2.6503   34.326   2.0229 -2.035271 3.334092 
1 1 1    8   13   24 o  158.242   4.6490 11603.05  602.441 10737.56  1061.87 12013.86  731.576  153.075   7.8123  163.409   5.0420 -10.33365 9.298057 
1 1 1    8   13   25 o   44.407   1.8672  872.111   71.934  847.481   91.778  911.341  115.828   43.618   2.3697   45.196   2.8862 -1.577480 3.734372 
1 1 1    8   13   26 o   41.702   1.5864  759.956   57.462  845.628   93.264  707.534   72.955   43.548   2.4119   39.857   2.0614 3.690746 3.172813 
1 1 1    8   13   27 o   20.442   2.4884  195.743   40.973  176.922   70.756  205.238   50.256   19.448   4.2187   21.436   2.6404 -1.987774 4.976842 
1 1 1    8   13   28 o   76.150   2.5520  2578.58  166.888  2500.86  209.372  2714.00  276.366   74.702   3.1565   77.599   4.0109 -2.896301 5.104011 
1 1 1    8   13   29 o   29.502   2.3870  386.349   62.139  446.577   93.904  339.430   82.881   31.525   3.3547   27.480   3.3967 4.044973 4.774049 
1 1 1    8   13   30 o   45.175   2.0979  903.203   82.334  859.910  104.943  972.515  132.786   43.825   2.6968   46.525   3.2143 -2.699379 4.195748 
1 1 1    8   13   31 o   95.965   2.4306  4140.39  206.736  4259.91  303.255  4036.60  282.577   97.227   3.5127   94.704   3.3603 2.523201 4.861151 
1 1 1    8   13   32 o   76.711   2.6181  2650.27  172.401  2604.88  216.870  2728.20  284.175   76.014   3.2131   77.408   4.1344 -1.394119 5.236151 
1 1 1    8   13   33 o   46.069   1.7489  956.638   69.422  928.891  111.782  974.059   88.574   45.466   2.7689   46.671   2.1373 -1.205513 3.497818 
1 1 1    8   13   34 o   41.442   2.4389  763.998   88.101  851.117  141.360  708.668  112.656   43.281   3.6783   39.603   3.2036 3.678131 4.877833 
1 1 1    8   13   35 o   72.703   2.9430  2409.09  189.228  2687.01  282.547  2183.06  254.815   76.476   4.1609   68.931   4.1632 7.544815 5.885990 
1 1 1    8   13   36 o   63.980   2.0268  1865.72  114.264  1781.85  170.093  1934.70  154.253   62.566   3.0617   65.394   2.6565 -2.827755 4.053521 
1 1 1    8   13   37 o   64.523   2.9190  2105.63  143.846  1569.53  263.463  2333.31  171.695   57.294   5.1788   71.751   2.6949 -14.45747 5.837993 
1 1 1    8   13   38 o   20.089   1.9083  167.959   29.223  214.411   62.308  154.859   33.089   21.620   3.2457   18.559   2.0079 3.061153 3.816576 
1 1 1    8   14    0 o  155.342   7.0533 10810.03  968.333 10810.03  968.333   0.0000   0.0000  155.342   7.0533  155.342   7.0533 -0.000000 0.000000 
1 1 1    8   14    1 o  209.531   5.8568 20180.74  1010.06 18162.76  1753.99 21181.98  1235.48  201.147   9.8204  217.915   6.3850 -16.76857 11.71362 
1 1 1    8   14    2 o  164.997   3.6954 12135.41  540.692 12853.14  764.673 11417.74  764.635  169.896   5.0688  160.099   5.3788 9.797348 7.390801 
1 1 1    8   14    3 o   91.265   2.7756  3646.99  212.303  3535.92  258.489  3877.24  372.162   89.188   3.2640   93.341   4.4903 -4.153847 5.551243 
1 1 1    8   14    4 o  136.318   3.7664  8210.29  432.799  8492.28  744.929  8066.59  531.754  138.001   6.0792  134.635   4.4480 3.366394 7.532707 
1 1 1    8   14    5 o  188.481   5.0302 15903.52  793.870 15774.51  1370.67 15968.65  973.841  187.705   8.2237  189.256   5.7950 -1.550308 10.06042 
1 1 1    8   14    6 f   39.609   1.6048  697.978   56.361  662.201   80.293  732.727   79.133   38.606   2.3423   40.612   2.1944 -2.005680 3.209642 
1 1 1    8   14    7 o  198.468   4.3216 17593.35  761.298 17069.67  1078.19 18114.04  1075.10  195.503   6.2109  201.433   6.0108 -5.929504 8.643199 
1 1 1    8   14    8 o   71.710   2.8217  2285.97  179.669  2285.97  179.669   0.0000   0.0000   71.710   2.8217  ?   ?       ?      ? 
1 1 1    8   14    9 o  122.723   3.3523  6546.60  349.595  6176.29  430.046  7268.16  600.300  117.786   4.1118  127.660   5.2958 -9.873528 6.704652 
1 1 1    8   14   10 o  154.124   4.8563 10629.41  664.571 10508.57  939.641 10750.36  940.050  153.241   6.9056  155.007   6.8299 -1.766220 9.712610 
1 1 1    8   14   11 o  144.446   4.0446  9410.59  487.743  9601.11  599.106  9036.14  839.924  146.783   4.5967  142.110   6.6563 4.673111 8.089202 
1 1 1    8   14   12 o   49.303   2.4148  1080.35  105.713  1080.35  105.713   0.0000   0.0000   49.303   2.4148  ?   ?       ?      ? 
1 1 1    8   14   13 o  142.017   6.5368  9026.90  824.313  9026.90  824.313   0.0000   0.0000  142.017   6.5368  ?   ?       ?      ? 
1 1 1    8   14   14 o  235.815   10.231 25227.66  2142.22   0.0000   0.0000 25227.66  2142.22  ?   ?   235.815   10.231      ?      ? 
1 1 1    8   14   15 o  158.847   4.9866 11324.70  703.340 11242.10  991.896 11408.24  997.474  158.263   7.0583  159.431   7.0460 -1.168152 9.973280 
1 1 1    8   14   16 o  223.191   6.8165 22353.45  1350.90   0.0000   0.0000 22353.45  1350.90  ?   ?   223.191   6.8165      ?      ? 
1 1 1    8   14   17 o  226.139   6.5536 24589.57  1191.87 19342.95  2061.95 27222.18  1460.60  205.866   11.280  246.413   6.6755 -40.54730 13.10727 
1 1 1    8   14   18 o   58.795   3.3108  1538.57  172.847   0.0000   0.0000  1538.57  172.847  ?   ?    58.795   3.3108      ?      ? 
1 1 1    8   14   19 o   58.060   1.8063  1499.63   92.672  1494.94  137.903  1503.49  125.141   57.972   2.6790   58.148   2.4237 -0.1755562 3.612654 
1 1 1    8   14   20 o  150.832   4.2420 10286.74  530.028  9989.66  928.687 10430.26  645.479  148.906   7.0238  152.757   4.7588 -3.851151 8.484073 
1 1 1    8   14   21 o   88.873   2.3369  3546.28  183.031  3207.19  266.751  3847.96  251.603   84.803   3.5425   92.943   3.0487 -8.139885 4.673717 
1 1 1    8   14   22 o   98.582   2.4784  4348.55  216.255  4163.83  314.470  4514.29  297.866   96.566   3.6675  100.598   3.3346 -4.031616 4.956829 
1 1 1    8   14   23 o  138.165   3.1726  8566.99  388.942  8495.74  559.431  8633.66  541.120  137.579   4.5794  138.752   4.3921 -1.172623 6.345179 
1 1 1    8   14   24 o   50.847   2.0756  1185.05   90.754  1319.37  119.021  998.488  140.271   54.420   2.4631   47.274   3.3416 7.146008 4.151280 
1 1 1    8   14   25 o   43.060   1.6353  812.885   61.919  925.224   96.099  733.141   80.967   45.557   2.3756   40.562   2.2480 4.995174 3.270651 
1 1 1    8   14   26 o   39.984   1.5988  718.971   56.271  638.052   81.790  791.695   77.537   37.816   2.4358   42.153   2.0716 -4.336475 3.197564 
1 1 1    8   14   27 o  119.328   4.2079  6564.17  443.194  5915.14  637.398  7171.65  616.659  113.334   6.3338  125.321   5.5416 -11.98711 8.415829 
1 1 1    8   14   28 o   56.708   3.9067  1450.17  196.716  1450.17  196.716   0.0000   0.0000   56.708   3.9067  ?   ?       ?      ? 
1 1 1    8   14   29 o   56.771   2.1783  1398.90  106.180  1274.78  131.826  1628.15  179.160   53.357   2.7824   60.186   3.3524 -6.828545 4.356694 
1 1 1    8   14   30 o   60.829   1.9222  1660.16  102.832  1634.01  155.893  1680.29  136.820   60.366   2.9084   61.292   2.5140 -0.9255714 3.844305 
1 1 1    8   14   31 o   70.464   2.0730  2238.86  128.772  2164.14  192.162  2299.77  173.489   69.336   3.1212   71.592   2.7291 -2.255714 4.146097 
1 1 1    8   14   32 o   12.623   3.1745   64.613   42.438   47.479   80.283   71.257   49.994   12.652   4.9404   12.594   3.9878 0.5804825E-01 6.349027 
1 1 1    8   14   33 o   19.902   2.8901  159.506   43.989  253.113   91.039  130.995   50.244   23.096   4.6007   16.707   3.4990 6.389362 5.780120 
1 1 1    8   14   34 o   28.348   1.9591  361.237   49.146  353.116   66.509  371.005   72.942   28.012   2.6740   28.684   2.8639 -0.6723843 3.918151 
1 1 1    8   14   35 o   38.059   1.6348  652.414   55.038  586.122   77.621  719.444   78.052   36.087   2.4224   40.030   2.1959 -3.942520 3.269534 
1 1 1    8   14   36 o   33.276   2.1984  463.455   56.949  594.561  117.650  423.336   65.081   35.918   3.6889   30.635   2.3925 5.282745 4.396847 
1 1 1    8   14   37 o   40.529   1.7895  734.869   63.795  808.056   98.699  682.353   83.606   42.208   2.6335   38.850   2.4236 3.358772 3.578986 
1 1 1    8   14   38 o   12.020   2.6111   67.311   29.121   62.532   53.374   69.336   34.748   11.965   4.1330   12.076   3.1922 -0.1106396 5.222196 
1 1 1    8   15    0 o   41.992   2.3820  799.659   87.250  780.996  127.219  816.232  119.888   41.484   3.5116   42.500   3.2193 -0.000000 0.000000 
1 1 1    8   15    1 o   89.928   3.2245  3595.82  257.478   0.0000   0.0000  3595.82  257.478  ?   ?    89.928   3.2245      ?      ? 
1 1 1    8   15    2 o   69.550   2.3492  2070.24  137.745  2405.91  242.716  1910.77  167.296   73.538   3.7171   65.563   2.8737 7.975197 4.698388 
1 1 1    8   15    3 o   50.127   2.4372  1116.61  108.481   0.0000   0.0000  1116.61  108.481  ?   ?    50.127   2.4372      ?      ? 
1 1 1    8   15    4 o   55.407   2.5010  1364.20  122.978  1317.67  170.589  1414.55  177.447   54.425   3.5300   56.390   3.5439 -1.964844 5.002010 
1 1 1    8   15    5 o  242.925   6.6086 27114.82  1328.17 24987.63  2298.08 28181.71  1627.51  234.973   11.014  250.878   7.3059 -15.90532 13.21720 
1 1 1    8   15    6 o  146.818   3.2766  9603.03  427.098  9809.67  605.630  9398.60  602.397  148.393   4.5963  145.242   4.6709 3.150497 6.553144 
1 1 1    8   15    7 f   53.048   2.3045  1338.85   98.876  1508.42  122.275  1018.49  168.068   58.262   2.3636   47.835   3.9569 10.42699 4.609056 
1 1 1    8   15    8 o  270.790   6.9931 32652.58  1595.64 31728.60  1955.97 34490.82  2758.89  265.794   8.2877  275.786   11.266 -9.991791 13.98615 
1 1 1    8   15    9 o  229.269   6.1424 23883.36  1173.27 24351.55  1438.76 22953.95  2027.10  233.202   6.9481  225.336   10.131 7.866333 12.28483 
1 1 1    8   15   10 o  159.368   4.9905 11328.21  706.212 11328.21  706.212   0.0000   0.0000  159.368   4.9905  ?   ?       ?      ? 
1 1 1    8   15   11 o   76.505   4.0637  2606.63  276.053  2606.63  276.053   0.0000   0.0000   76.505   4.0637  ?   ?       ?      ? 
1 1 1    8   15   12 o   40.046   2.3152  712.761   82.328  712.761   82.328   0.0000   0.0000   40.046   2.3152  ?   ?       ?      ? 
1 1 1    8   15   13 o  250.843   7.5723 28283.38  1686.62 28283.38  1686.62   0.0000   0.0000  250.843   7.5723  ?   ?       ?      ? 
1 1 1    8   15   14 o  129.321   4.2244  7454.43  485.085  7454.43  485.085   0.0000   0.0000  129.321   4.2244  ?   ?       ?      ? 
1 1 1    8   15   15 o  130.293   5.9798  7599.60  691.817   0.0000   0.0000  7599.60  691.817  ?   ?   130.293   5.9798      ?      ? 
1 1 1    8   15   16 o   98.806   3.4163  4367.47  298.026  3807.53  418.901  4941.38  424.093   92.347   5.1086  105.265   4.5373 -12.91769 6.832619 
1 1 1    8   15   17 o  112.025   3.0778  5403.76  293.508  4966.69  360.424  6264.21  505.711  105.586   3.8443  118.463   4.8077 -12.87744 6.155687 
1 1 1    8   15   18 o   86.517   2.5104  3325.15  167.823  3315.43  194.160  3353.84  333.721   86.341   2.5326   86.694   4.3352 -0.3536530 5.020722 
1 1 1    8   15   19 o   96.906   2.8971  4132.75  238.398  3999.97  294.440  4385.46  406.204   94.743   3.5000   99.068   4.6177 -4.325111 5.794193 
1 1 1    8   15   20 o   75.861   2.7540  2669.90  166.104  2335.97  303.866  2812.20  198.364   72.247   4.7367   79.475   2.8109 -7.228531 5.507983 
1 1 1    8   15   21 o  104.150   3.4306  4851.54  314.473  5780.90  458.305  4024.65  432.298  113.616   4.5429   94.685   5.1418 18.93121 6.861212 
1 1 1    8   15   22 o   55.323   1.7939  1364.83   87.484  1351.34  131.564  1375.52  117.131   55.066   2.6907   55.580   2.3734 -0.5136871 3.587889 
1 1 1    8   15   23 o  106.614   3.1694  5127.50  290.270  5203.58  368.343  5002.85  471.507  107.818   3.8475  105.410   5.0376 2.407585 6.338787 
1 1 1    8   15   24 o   41.571   1.7669  797.630   62.824  639.520   96.555  913.710   82.732   37.844   2.8734   45.298   2.0569 -7.454674 3.533730 
1 1 1    8   15   25 o  155.710   4.3049 10882.98  571.512 10380.43  708.014 11822.78  968.218  151.214   5.2731  160.207   6.8062 -8.992630 8.609896 
1 1 1    8   15   26 o   19.771   2.7845  181.076   47.102  202.388   69.125  162.603   64.356   20.887   3.8696   18.655   4.0049 2.232737 5.568929 
1 1 1    8   15   27 o   99.734   3.6574  4553.31  322.308  4181.87  465.090  4896.52  447.069   95.648   5.4762  103.821   4.8496 -8.173058 7.314841 
1 1 1    8   15   28 o   23.233   3.8094  243.441   78.588  243.441   78.588   0.0000   0.0000   23.233   3.8094  ?   ?       ?      ? 
1 1 1    8   15   29 o   84.932   3.1491  3480.54  209.427  2820.21  381.954  3764.40  250.427   78.301   5.4936   91.563   3.0802 -13.26241 6.298201 
1 1 1    8   15   30 o   22.307   2.7098  224.952   39.963  236.290   95.310  222.534   44.020   22.299   4.9433   22.315   2.2216 -0.1607704E-01 5.419538 
1 1 1    8   15   31 o   41.747   2.5536  775.144   93.731  893.732  145.500  691.018  122.548   44.411   3.6897   39.084   3.5312 5.326775 5.107166 
1 1 1    8   15   32 o   75.338   2.5473  2558.87  166.294  2507.50  212.219  2640.59  267.668   74.527   3.2069   76.149   3.9586 -1.622261 5.094614 
1 1 1    8   15   33 o   28.099   1.7533  358.520   41.815  369.241   52.441  339.804   69.291   28.731   2.0556   27.468   2.8410 1.262568 3.506652 
1 1 1    8   15   34 o   74.960   2.6307  2544.70  161.565  2623.16  292.614  2510.29  193.782   75.387   4.3714   74.534   2.9280 0.8520813 5.261358 
1 1 1    8   15   35 o   9.4459   2.6846   18.495   25.500   40.802   67.661   14.802   27.530   11.538   4.5269   7.3543   2.8870 4.183295 5.369147 
1 1 1    8   15   36 o   35.822   1.8264  585.110   56.839  558.819   89.001  603.219   73.863   35.060   2.8589   36.584   2.2738 -1.523800 3.652845 
1 1 1    8   15   37 o   17.791   1.8372  116.181   25.083  205.089   55.357   93.211   28.138   21.204   2.9402   14.379   2.2038 6.824626 3.674451 
1 1 1    8   16    0 o  214.309   6.5941 20669.92  1246.66 22286.44  1768.89 19074.61  1757.25  222.788   8.9749  205.830   9.6633 -0.000000 0.000000 
1 1 1    8   16    1 o  136.320   3.6994  8094.82  427.357  8922.29  737.288  7676.15  524.443  141.366   5.8736  131.275   4.4992 10.09172 7.398786 
1 1 1    8   16    2 o  217.277   5.7478 21260.51  1043.68 20961.08  1805.15 21410.86  1279.14  215.724   9.4239  218.829   6.5830 -3.105820 11.49550 
1 1 1    8   16    3 o  111.323   3.2606  5511.02  302.519  5551.23  529.347  5491.51  368.653  111.557   5.3439  111.088   3.7374 0.4684906 6.521129 
1 1 1    8   16    4 o  146.417   4.6246  9551.91  601.244   0.0000   0.0000  9551.91  601.244  ?   ?   146.417   4.6246      ?      ? 
1 1 1    8   16    5 o  126.372   4.1976  7176.71  466.454  6027.78  659.034  8330.06  660.298  116.114   6.3920  136.630   5.4426 -20.51588 8.395226 
1 1 1    8   16    6 o  182.542   5.0803 15326.12  765.873 16097.77  939.773 13800.15  1321.56  189.895   5.5735  175.188   8.4956 14.70679 10.16067 
1 1 1    8   16    7 o  205.280   5.5653 19191.36  949.821 19727.27  1165.03 18129.08  1640.24  210.042   6.2466  200.518   9.2124 9.524124 11.13050 
1 1 1    8   16    8 o  151.328   4.4130 10702.72  545.598 11575.46  669.973  8984.33  940.100  161.140   4.6824  141.516   7.4814 19.62424 8.825908 
1 1 1    8   16    9 o  137.754   4.4371  8456.25  542.732  8456.25  542.732   0.0000   0.0000  137.754   4.4371  ?   ?       ?      ? 
1 1 1    8   16   10 o  122.431   5.7049  6698.05  620.185  6698.05  620.185   0.0000   0.0000  122.431   5.7049  ?   ?       ?      ? 
1 1 1    8   16   11 o   69.725   2.4153  2175.77  141.593  2201.68  174.746  2126.25  241.606   70.361   2.7970   69.088   3.9384 1.273026 4.830529 
1 1 1    8   16   12 o  112.980   3.7867  5709.80  379.182  6104.89  536.191  5314.55  536.297  116.919   5.1647  109.041   5.5390 7.878380 7.573302 
1 1 1    8   16   13 o   74.672   2.5974  2576.08  159.935  2762.07  197.224  2218.86  273.327   78.803   2.8186   70.540   4.3638 8.262909 5.194894 
1 1 1    8   16   14 o  169.480   5.3176 12922.08  799.519 13553.01  1130.84 12291.50  1130.54  173.672   7.3331  165.289   7.7029 8.382202 10.63529 
1 1 1    8   16   15 o  167.274   5.2585 12576.26  780.605 12093.49  1103.67 13059.52  1104.22  164.022   7.5779  170.525   7.2926 -6.502975 10.51696 
1 1 1    8   16   17 o   57.273   2.2927  1498.33  106.022  1368.29  191.452  1555.84  127.329   55.398   3.8921   59.149   2.4243 -3.751503 4.585400 
1 1 1    8   16   18 o  140.965   4.2963  9403.88  489.987  7667.83  850.383 10266.71  599.510  130.329   7.3483  151.601   4.4536 -21.27173 8.592541 
1 1 1    8   16   19 o   16.481   1.6775  120.487   23.525   91.747   31.336  157.600   35.609   14.137   2.5918   18.825   2.1303 -4.687881 3.354921 
1 1 1    8   16   20 o  124.623   2.9065  6944.83  321.510  6993.93  461.595  6898.55  448.074  125.041   4.1574  124.206   4.0628 0.8346024 5.812943 
1 1 1    8   16   21 o   59.050   2.1614  1561.46  110.622  1583.24  142.342  1528.24  175.785   59.604   2.6895   58.495   3.3844 1.108810 4.322881 
1 1 1    8   16   22 o   59.300   2.1569  1554.86  111.613  1495.08  143.807  1645.42  177.000   57.904   2.7970   60.696   3.2842 -2.791824 4.313794 
1 1 1    8   16   23 f   60.623   2.2280  1590.43  110.020  1774.82  205.529  1516.37  130.253   62.932   3.6781   58.314   2.5155 4.617615 4.456015 
1 1 1    8   16   24 o   84.015   2.8294  3230.44  192.581  3032.00  347.820  3318.16  231.264   81.893   4.7833   86.137   3.0237 -4.243889 5.658820 
1 1 1    8   16   25 f   31.198   2.2974  408.907   61.402  296.339   77.182  602.971  101.340   25.703   3.3818   36.693   3.1104 -10.98969 4.594732 
1 1 1    8   16   26 o   53.104   2.5877  1267.00  121.785  1287.61  178.398  1249.02  166.661   53.489   3.7561   52.718   3.5603 0.7716675 5.175337 
1 1 1    8   16   27 o   48.374   2.0334  1005.68   83.365  915.586  101.699  1190.21  145.551   45.254   2.5309   51.493   3.1833 -6.238697 4.066800 
1 1 1    8   16   28 o   47.639   2.0906  943.469   79.148  1188.54  157.876  861.200   91.473   51.378   3.4606   43.900   2.3466 7.478092 4.181184 
1 1 1    8   16   29 o   74.504   3.9193  2511.44  259.284   0.0000   0.0000  2511.44  259.284  ?   ?    74.504   3.9193      ?      ? 
1 1 1    8   16   30 o   38.247   2.1296  640.750   71.242  559.400   91.606  765.249  113.326   35.271   2.9249   41.222   3.0961 -5.950962 4.259212 
1 1 1    8   16   31 o   12.870   2.3803   82.012   28.324   46.602   46.459  102.958   35.733   10.838   3.8475   14.901   2.8035 -4.062615 4.760582 
1 1 1    8   16   32 o   30.403   1.5316  413.588   41.132  471.703   59.223  359.432   57.170   32.479   2.0536   28.328   2.2728 4.150183 3.063136 
1 1 1    8   16   33 f   79.482   2.1845  2847.32  153.712  2983.90  228.199  2733.88  207.971   81.184   3.1656   77.780   3.0113 3.403877 4.369092 
1 1 1    8   16   34 o   19.549   2.7992  180.765   37.288  176.808   87.873  181.634   41.179   19.006   5.1005   20.092   2.3082 -1.086100 5.598498 
1 1 1    8   16   35 o   48.082   1.9185  1064.46   79.955  955.460  123.489  1143.14  104.916   45.806   3.0361   50.358   2.3463 -4.551701 3.837075 
1 1 1    8   16   36 o   34.033   1.8606  533.076   54.632  488.515   86.060  563.157   70.707   32.728   2.9614   35.337   2.2534 -2.609455 3.721249 
1 1 1    8   16   37 o   34.944   1.5695  552.343   48.145  542.948   73.483  559.410   63.728   34.637   2.3892   35.250   2.0361 -0.6128197 3.139087 
1 1 1    8   17    0 o   22.961   3.5770  250.713   67.656   0.0000   0.0000  250.713   67.656   22.961   3.5770   22.961   3.5770 -0.000000 0.000000 
1 1 1    8   17    1 f   70.985   2.8722  2264.99  178.446  1826.25  252.286  2704.25  252.435   64.021   4.4380   77.950   3.6471 -13.92950 5.744318 
1 1 1    8   17    2 o   60.792   2.2684  1640.23  115.775  1655.08  199.787  1632.72  142.060   60.980   3.6897   60.604   2.6399 0.3763695 4.536870 
1 1 1    8   17    3 f   86.158   2.2391  3302.21  171.267  3279.74  243.974  3324.04  240.480   85.868   3.1999   86.449   3.1328 -0.5815125 4.478111 
1 1 1    8   17    4 o  167.032   3.7061 12454.46  549.458 12110.30  779.201 12794.84  774.918  164.722   5.3274  169.342   5.1535 -4.620132 7.412148 
1 1 1    8   17    5 o  255.782   11.131 29720.49  2528.00 29720.49  2528.00   0.0000   0.0000  255.782   11.131  ?   ?       ?      ? 
1 1 1    8   17    6 o  112.745   5.3426  5674.06  534.847   0.0000   0.0000  5674.06  534.847  ?   ?   112.745   5.3426      ?      ? 
1 1 1    8   17    7 o  135.218   3.7704  8113.84  429.442  8009.46  527.822  8318.24  738.625  134.056   4.4342  136.381   6.0994 -2.325241 7.540865 
1 1 1    8   17    8 o  162.693   5.1203 11816.15  739.688 11816.15  739.688   0.0000   0.0000  162.693   5.1203  ?   ?       ?      ? 
1 1 1    8   17    9 o  146.250   6.6363  9587.46  861.803  9587.46  861.803   0.0000   0.0000  146.250   6.6363  ?   ?       ?      ? 
1 1 1    8   17   10 o   68.515   2.3641  2061.14  137.481  1996.71  169.723  2184.08  234.454   67.002   2.8528   70.028   3.7705 -3.026253 4.728109 
1 1 1    8   17   11 o   43.275   2.1182  859.194   76.124  914.102   94.208  755.898  129.214   45.347   2.3397   41.203   3.5318 4.143551 4.236456 
1 1 1    8   17   12 o   96.318   3.1088  4284.53  248.903  4610.34  309.542  3688.49  418.679  101.767   3.4255   90.869   5.1889 10.89808 6.217665 
1 1 1    8   17   13 o  142.596   4.5816  9119.37  578.987  9786.89  819.948  8455.53  817.681  147.851   6.2456  137.340   6.7050 10.51128 9.163257 
1 1 1    8   17   14 o   39.590   2.3679  715.869   80.654  896.461  112.329  523.683  115.878   44.894   2.8179   34.287   3.8062 10.60722 4.735778 
1 1 1    8   17   15 o  121.408   4.0179  6604.92  432.629  6971.34  611.720  6238.24  611.939  124.809   5.5198  118.008   5.8400 6.800652 8.035778 
1 1 1    8   17   16 o  166.132   5.2662 12461.85  775.779 11720.36  1097.17 13203.20  1097.07  161.105   7.6697  171.158   7.2186 -10.05231 10.53243 
1 1 1    8   17   17 o   73.291   2.8864  2391.36  187.841  2391.36  187.841   0.0000   0.0000   73.291   2.8864  ?   ?       ?      ? 
1 1 1    8   17   18 o  131.391   2.9821  7712.79  347.472  8256.95  497.033  7192.62  485.955  135.942   4.1176  126.839   4.3148 9.103035 5.964216 
1 1 1    8   17   19 o   34.037   1.6295  513.357   48.804  532.081   74.760  499.452   64.425   34.571   2.4354   33.504   2.1656 1.067059 3.258996 
1 1 1    8   17   20 o   15.642   1.7849   94.951   22.390   49.717   27.016  194.174   40.012   10.397   2.8441   20.888   2.1573 -10.49071 3.569765 
1 1 1    8   17   21 o   55.151   2.0704  1365.30   97.809  1389.73  123.670  1324.51  159.826   55.851   2.4937   54.452   3.3056 1.398357 4.140730 
1 1 1    8   17   22 o   60.013   1.7732  1597.65   94.237  1755.21  138.960  1463.48  128.228   62.739   2.4944   57.286   2.5209 5.453156 3.546378 
1 1 1    8   17   23 o  107.992   3.8077  5306.43  364.503  5042.33  520.932  5559.76  510.206  105.268   5.5731  110.716   5.1898 -5.448029 7.615350 
1 1 1    8   17   24 o   23.041   2.2779  229.338   42.673  217.490   50.404  259.320   80.182   22.067   2.5723   24.015   3.7602 -1.947851 4.555850 
1 1 1    8   17   25 o   54.376   3.6527  1329.56  176.363   0.0000   0.0000  1329.56  176.363  ?   ?    54.376   3.6527      ?      ? 
1 1 1    8   17   26 o   71.968   2.9826  2352.19  189.897  2183.56  273.171  2509.90  264.166   69.392   4.4335   74.545   3.9909 -5.153160 5.965161 
1 1 1    8   17   27 o   68.200   2.3058  2030.39  131.068  2264.99  234.480  1923.78  158.069   70.855   3.7269   65.545   2.7159 5.309593 4.611531 
1 1 1    8   17   28 o   60.399   1.9238  1641.52  102.207  1574.19  153.672  1694.93  136.869   59.243   2.9213   61.556   2.5041 -2.312931 3.847651 
1 1 1    8   17   29 o   16.644   2.6216  125.531   35.390  142.299   64.518  118.314   42.325   17.340   4.2284   15.949   3.1004 1.390868 5.243299 
1 1 1    8   17   30 o   24.862   3.2089  278.777   70.839  278.777   70.839   0.0000   0.0000   24.862   3.2089  ?   ?       ?      ? 
1 1 1    8   17   31 o   9.5826   2.2011   43.450   22.757 -26.6113   53.266   59.094   25.170   7.9112   3.5708   11.254   2.5746 -3.342699 4.402228 
1 1 1    8   17   32 o   51.755   1.8360  1193.67   83.453  1276.33  129.525  1135.00  109.121   53.236   2.7401   50.275   2.4444 2.961193 3.671961 
1 1 1    8   17   33 o   56.852   2.3297  1412.80  105.467  1605.39  205.108  1343.57  122.970   59.097   3.9087   54.606   2.5361 4.490677 4.659371 
1 1 1    8   17   34 o   56.376   1.8613  1412.91   92.170  1617.93  143.838  1270.07  120.058   59.751   2.7111   53.001   2.5511 6.750092 3.722614 
1 1 1    8   17   35 o   41.427   1.8575  766.569   66.691  830.900  108.405  727.395   84.593   42.725   2.8574   40.129   2.3741 2.596386 3.714998 
1 1 1    8   17   36 o   38.293   1.8242  665.245   61.040  665.616   95.100  664.985   79.600   38.229   2.8016   38.358   2.3371 -0.1292496 3.648431 
1 1 1    8   18    0 o  139.874   4.5700  8789.22  563.510  9466.06  797.567  8114.56  796.281  145.349   6.2055  134.398   6.7106 -0.000000 0.000000 
1 1 1    8   18    1 o  196.045   5.5728 17911.90  894.970 19112.35  1096.68 15518.44  1548.53  206.751   5.9737  185.339   9.4095 21.41231 11.14563 
1 1 1    8   18    2 o  119.218   3.7056  6689.08  358.726  7325.88  440.346  5432.60  618.540  128.262   3.8664  110.175   6.3227 18.08743 7.411169 
1 1 1    8   18    3 f  184.271   4.0446 15236.38  657.375 17307.23  931.896 13185.21  927.457  196.864   5.3311  171.678   6.0841 25.18643 8.089272 
1 1 1    8   18    4 o  223.632   6.9933 22817.28  1372.80 26739.64  1943.35 18910.38  1939.52  243.341   8.9939  203.922   10.711 39.41888 13.98655 
1 1 1    8   18    5 o   61.039   2.4412  1744.81  121.937  1917.16  150.709  1418.14  207.488   65.666   2.5847   56.413   4.1422 9.252728 4.882481 
1 1 1    8   18    6 o  126.700   5.9721  7182.77  671.880  7182.77  671.880   0.0000   0.0000  126.700   5.9721  ?   ?       ?      ? 
1 1 1    8   18    9 o   59.495   2.4795  1706.45  117.611  1939.86  144.561  1249.49  202.270   66.054   2.4647   52.937   4.3032 13.11779 4.959052 
1 1 1    8   18   10 f  213.375   5.6932 20493.08  1018.15 20465.43  1248.99 20547.85  1757.81  213.667   6.5832  213.084   9.2905 0.5827637 11.38645 
1 1 1    8   18   11 o  110.100   3.7416  5425.49  364.240  6035.04  517.484  4827.00  512.773  116.275   5.0122  103.924   5.5568 12.35087 7.483274 
1 1 1    8   18   12 o   94.580   3.3532  3992.30  281.464  4161.25  399.893  3826.42  396.233   96.571   4.6635   92.588   4.8196 3.982414 6.706469 
1 1 1    8   18   13 o  182.490   4.9534 15005.97  756.851 15075.42  928.838 14868.75  1305.61  183.505   5.7004  181.475   8.1023 2.029190 9.906714 
1 1 1    8   18   14 o   72.578   2.4483  2316.53  150.432  2249.92  185.251  2445.51  257.768   71.101   2.9343   74.056   3.9200 -2.955101 4.896566 
1 1 1    8   18   15 o   63.262   2.3286  1782.64  124.188  1782.31  153.227  1783.28  212.009   63.287   2.7267   63.238   3.7757 0.4928207E-01 4.657299 
1 1 1    8   18   16 o   54.946   2.0482  1314.12   97.753  1209.32  123.938  1486.64  159.014   52.124   2.6778   57.768   3.1000 -5.643360 4.096438 
1 1 1    8   18   17 o   73.206   2.4833  2384.91  153.301  2371.76  188.979  2410.22  262.162   72.967   2.9168   73.446   4.0199 -0.4784927 4.966621 
1 1 1    8   18   18 o  103.456   2.8881  4742.57  231.691  4691.42  268.108  4893.43  460.439  102.572   2.9437  104.340   4.9698 -1.767204 5.776177 
1 1 1    8   18   19 o   49.721   2.0089  1097.41   86.963  1078.08  111.980  1126.79  138.036   49.192   2.5637   50.251   3.0936 -1.059135 4.017815 
1 1 1    8   18   20 o   18.882   1.4043  161.292   22.255  167.195   27.602  150.325   37.622   19.391   1.6030   18.372   2.3061 1.019035 2.808566 
1 1 1    8   18   21 o   68.859   2.3529  2093.65  136.780  2033.00  167.928  2213.19  235.768   67.477   2.8027   70.241   3.7802 -2.763863 4.705841 
1 1 1    8   18   22 o   67.759   2.4262  2039.17  138.718  1998.69  170.573  2118.25  238.382   66.871   2.8727   68.647   3.9108 -1.775658 4.852488 
1 1 1    8   18   23 o   49.392   3.6005  1095.83  157.909   0.0000   0.0000  1095.83  157.909  ?   ?    49.392   3.6005      ?      ? 
1 1 1    8   18   24 o   51.160   2.4907  1165.79  112.552  1017.89  152.010  1345.26  167.455   47.586   3.5975   54.734   3.4456 -7.147518 4.981381 
1 1 1    8   18   25 o   46.803   2.2385  1022.22   79.861  905.458  156.316  1063.46   92.900   44.785   3.9308   48.820   2.1431 -4.034927 4.477049 
1 1 1    8   18   26 o   69.414   2.0177  2159.23  123.898  2161.03  183.320  2157.71  168.103   69.413   2.9743   69.416   2.7273 -0.2624512E-02 4.035412 
1 1 1    8   18   27 o   57.099   1.8132  1454.68   91.792  1537.05  134.339  1382.54  125.717   58.608   2.5814   55.590   2.5469 3.018089 3.626387 
1 1 1    8   18   28 o   21.892   1.8918  216.757   29.892  211.918   64.890  218.060   33.678   21.669   3.3725   22.115   1.7150 -0.4457951 3.783529 
1 1 1    8   18   29 o   68.460   2.9457  2108.39  179.068  2108.39  179.068   0.0000   0.0000   68.460   2.9457  ?   ?       ?      ? 
1 1 1    8   18   30 o   63.489   2.7952  1834.51  155.245  1848.05  241.346  1824.96  202.759   63.550   4.2770   63.428   3.6001 0.1226234 5.590462 
1 1 1    8   18   31 o   40.128   1.5944  725.200   55.942  700.421   86.206  743.225   73.525   39.498   2.4580   40.759   2.0316 -1.260849 3.188881 
1 1 1    8   18   32 o   9.2003   2.5943   25.991   22.433  -6.8831   73.716   29.346   23.550   10.131   4.4022   8.2698   2.7463 1.861051 5.188546 
1 1 1    8   18   33 o   48.078   1.7035  1037.77   72.381  1189.61  106.137  905.764   98.964   51.375   2.3266   44.781   2.4889 6.594471 3.407007 
1 1 1    8   18   34 o   43.576   1.8556  869.732   70.116  811.375  109.571  910.200   91.244   42.220   2.9228   44.932   2.2870 -2.712521 3.711183 
1 1 1    8   18   35 o   10.918   2.8265   45.264   32.091   47.834   65.426   44.450   36.825   11.706   4.4898   10.131   3.4347 1.574675 5.652903 
1 1 1    8   19    0 o  185.126   8.2257 15419.23  1346.07   0.0000   0.0000 15419.23  1346.07  185.126   8.2257  185.126   8.2257 -0.000000 0.000000 
1 1 1    8   19    1 f   81.029   2.1627  2921.21  155.569  2998.00  220.502  2845.10  219.517   82.091   3.0250   79.967   3.0915 2.124382 4.325326 
1 1 1    8   19    2 o   74.332   2.5798  2497.75  159.507  2571.88  195.725  2351.15  275.236   76.039   2.8988   72.624   4.2682 3.415894 5.159503 
1 1 1    8   19    3 o  194.419   6.0935 17114.18  1046.50 19121.16  1481.99 15118.07  1477.97  206.008   8.1017  182.829   9.1041 23.17970 12.18696 
1 1 1    8   19    4 f  161.148   4.5678 11899.20  609.116 12404.49  746.997 10896.56  1052.25  166.665   5.0476  155.631   7.6144 11.03462 9.135559 
1 1 1    8   19    5 o  243.356   7.4341 26630.41  1606.41 26630.41  1606.41   0.0000   0.0000  243.356   7.4341  ?   ?       ?      ? 
1 1 1    8   19    6 o  142.352   4.6090  9040.66  582.575  9040.66  582.575   0.0000   0.0000  142.352   4.6090  ?   ?       ?      ? 
1 1 1    8   19    7 o   88.505   4.6290  3494.20  363.782  3494.20  363.782   0.0000   0.0000   88.505   4.6290  ?   ?       ?      ? 
1 1 1    8   19    8 o   55.379   3.6064  1365.43  177.342   0.0000   0.0000  1365.43  177.342  ?   ?    55.379   3.6064      ?      ? 
1 1 1    8   19    9 o  197.430   8.6805 17594.93  1521.75   0.0000   0.0000 17594.93  1521.75  ?   ?   197.430   8.6805      ?      ? 
1 1 1    8   19   10 o  176.121   5.5346 14013.46  860.802 15753.39  1221.75 12298.32  1213.02  187.158   7.3517  165.083   8.2752 22.07495 11.06915 
1 1 1    8   19   11 o  101.565   3.5513  4625.81  317.789  5339.46  452.903  3933.70  446.019  109.354   4.6643   93.776   5.3565 15.57766 7.102637 
1 1 1    8   19   12 o   82.716   2.6929  3054.75  187.730  3064.81  231.779  3035.57  320.087   82.968   3.1461   82.463   4.3714 0.5048828 5.385859 
1 1 1    8   19   13 o   60.164   2.3485  1643.56  118.191  1711.03  146.289  1516.71  200.566   62.013   2.6567   58.315   3.8734 3.698189 4.696949 
1 1 1    8   19   14 o   13.881   1.9461   85.280   22.571  104.905   37.333   73.973   28.337   15.099   2.8898   12.662   2.6073 2.437253 3.892153 
1 1 1    8   19   15 o   21.938   1.6885  216.524   32.494  194.096   48.229  235.170   43.973   20.882   2.6010   22.995   2.1536 -2.112823 3.376929 
1 1 1    8   19   16 o   50.240   2.1095  1124.31   87.739  1122.72  106.329  1127.68  155.322   50.221   2.3844   50.258   3.4805 -0.3631210E-01 4.218928 
1 1 1    8   19   17 o   65.892   4.0389  1944.05  236.311  1944.05  236.311   0.0000   0.0000   65.892   4.0389  ?   ?       ?      ? 
1 1 1    8   19   18 o   76.486   2.9891  2609.90  203.003  2609.90  203.003   0.0000   0.0000   76.486   2.9891  ?   ?       ?      ? 
1 1 1    8   19   19 o   66.735   2.3333  1945.37  132.326  1841.91  162.908  2146.01  226.867   64.245   2.8558   69.226   3.6908 -4.981773 4.666585 
1 1 1    8   19   20 o   27.019   2.1872  319.766   48.792  344.511   88.264  308.877   58.552   27.723   3.5856   26.314   2.5059 1.408348 4.374488 
1 1 1    8   19   21 o   65.603   2.8005  1941.36  160.771  1537.05  222.908  2379.71  232.100   58.387   4.2996   72.819   3.5896 -14.43198 5.601047 
1 1 1    8   19   22 o   45.125   1.8762  790.174   69.125  624.660   80.635  1248.97  134.251   37.409   2.4276   52.841   2.8613 -15.43221 3.752343 
1 1 1    8   19   23 f   56.816   1.8985  1464.01   94.371  1263.36  139.177  1634.78  128.395   53.119   2.9508   60.512   2.3896 -7.393654 3.796977 
1 1 1    8   19   24 o   36.343   1.3653  589.177   43.987  630.667   62.453  548.333   61.964   37.618   1.8697   35.068   1.9900 2.550232 2.730517 
1 1 1    8   19   25 o   32.105   1.7632  441.018   49.071  560.458   80.771  371.141   61.780   35.394   2.5700   28.815   2.4146 6.578783 3.526358 
1 1 1    8   19   26 o   17.181   2.3770  134.996   32.266  136.272   60.452  134.488   38.155   17.021   4.0573   17.341   2.4779 -0.3205738 4.754079 
1 1 1    8   19   27 o   30.621   1.8181  421.628   48.181  426.442   61.806  414.170   76.925   30.879   2.2542   30.364   2.8531 0.5143623 3.636162 
1 1 1    8   19   28 o   37.877   2.7816  644.468   93.554  644.468   93.554   0.0000   0.0000   37.877   2.7816  ?   ?       ?      ? 
1 1 1    8   19   29 o   40.021   1.8005  721.645   62.615  704.593   98.670  733.141   81.019   39.578   2.8077   40.465   2.2549 -0.8872375 3.601033 
1 1 1    8   19   30 o   76.009   4.0240  2640.80  271.586   0.0000   0.0000  2640.80  271.586  ?   ?    76.009   4.0240      ?      ? 
1 1 1    8   19   31 o   38.443   2.4238  691.780   68.512  635.923  142.182  708.672   78.189   37.135   4.3119   39.750   2.2152 -2.614876 4.847680 
1 1 1    8   19   32 o   24.534   1.5886  271.029   34.591  277.141   48.581  264.745   49.264   24.820   2.2043   24.247   2.2882 0.5737514 3.177258 
1 1 1    8   19   33 o   36.971   1.8149  622.804   58.078  596.233   91.957  640.435   74.909   36.228   2.8586   37.713   2.2370 -1.485229 3.629831 
1 1 1    8   19   34 o   35.606   2.1767  565.945   61.151  609.691  119.157  550.304   71.249   36.292   3.6976   34.920   2.2978 1.371792 4.353435 
1 1 1    8   20    0 o  291.086   12.615 38476.05  3246.73   0.0000   0.0000 38476.05  3246.73  291.086   12.615  291.086   12.615 -0.000000 0.000000 
1 1 1    8   20    1 f  123.725   3.9740  7321.93  393.877  8162.22  482.143  5635.99  682.940  135.353   4.0116  112.098   6.8612 23.25538 7.947919 
1 1 1    8   20    2 o   92.985   3.0671  4008.53  233.243  4293.37  285.612  3438.24  404.134   98.224   3.2747   87.747   5.1869 10.47764 6.134161 
1 1 1    8   20    3 o  165.072   5.2280 12168.94  766.284 12168.94  766.284   0.0000   0.0000  165.072   5.2280  ?   ?       ?      ? 
1 1 1    8   20    4 o   66.304   3.9835  1958.51  234.527  1958.51  234.527   0.0000   0.0000   66.304   3.9835  ?   ?       ?      ? 
1 1 1    8   20    5 f  195.106   5.5810 17813.01  890.442 19087.01  1091.30 15275.34  1540.21  206.533   5.9507  183.678   9.4436 22.85481 11.16208 
1 1 1    8   20    6 o   79.639   3.0626  2821.98  216.572  2821.98  216.572   0.0000   0.0000   79.639   3.0626  ?   ?       ?      ? 
1 1 1    8   20    7 o   37.467   1.7562  616.573   57.173  589.314   72.930  660.036   92.090   36.410   2.2558   38.523   2.6922 -2.112671 3.512328 
1 1 1    8   20    9 o   84.854   4.5308  3215.03  341.376  3215.03  341.376   0.0000   0.0000   84.854   4.5308  ?   ?       ?      ? 
1 1 1    8   20   11 o   84.545   4.4459  3193.28  333.760   0.0000   0.0000  3193.28  333.760  ?   ?    84.545   4.4459      ?      ? 
1 1 1    8   20   12 o   39.881   2.1827  736.929   72.108  798.539   89.603  623.696  121.473   42.368   2.3818   37.393   3.6585 4.974979 4.365477 
1 1 1    8   20   13 o   27.147   2.4317  364.057   50.793  423.901   62.999  252.891   85.864   30.869   2.2984   23.425   4.2861 7.444004 4.863437 
1 1 1    8   20   14 o  128.993   3.8040  7648.29  407.103  7981.42  500.698  6998.48  699.289  133.547   4.2224  124.440   6.3287 9.107124 7.607930 
1 1 1    8   20   15 o   33.468   2.2021  531.155   59.976  594.349   74.332  413.259  101.528   36.539   2.2911   30.398   3.7615 6.140675 4.404269 
1 1 1    8   20   16 o  128.585   6.1174  7487.38  698.462  7487.38  698.462   0.0000   0.0000  128.585   6.1174  ?   ?       ?      ? 
1 1 1    8   20   17 o   48.527   2.5203  1049.33  108.598  1049.33  108.598   0.0000   0.0000   48.527   2.5203  ?   ?       ?      ? 
1 1 1    8   20   18 o   62.855   2.3220  1800.02  122.041  1870.95  150.975  1666.27  207.307   64.760   2.6255   60.949   3.8305 3.810413 4.643954 
1 1 1    8   20   19 o   57.807   2.2170  1426.23  108.763  1278.74  132.663  1728.62  189.950   53.504   2.7924   62.110   3.4442 -8.605629 4.433980 
1 1 1    8   20   20 o   30.438   1.6365  416.959   43.706  345.988   62.142  486.432   61.483   27.839   2.5139   33.037   2.0959 -5.197899 3.272962 
1 1 1    8   20   21 o   65.451   1.9073  1916.71  110.733  1852.56  158.362  1978.09  154.895   64.366   2.7708   66.536   2.6218 -2.169823 3.814617 
1 1 1    8   20   22 o   22.664   1.6833  225.530   30.875  238.659   57.651  220.250   36.561   23.093   2.8115   22.235   1.8518 0.8587246 3.366545 
1 1 1    8   20   23 o   43.302   1.3505  815.961   49.054  778.055   59.587  895.667   86.407   41.804   1.6053   44.801   2.1721 -2.996387 2.700901 
1 1 1    8   20   24 o   49.679   1.6750  1097.24   73.649  1227.29  108.278  985.267  100.471   52.410   2.3267   46.948   2.4101 5.462013 3.349961 
1 1 1    8   20   25 f   40.173   1.6391  720.578   58.433  756.770   83.825  686.367   81.499   41.156   2.2938   39.190   2.3420 1.966358 3.278205 
1 1 1    8   20   26 o   89.666   2.9143  3796.38  218.527  4154.19  275.466  3188.89  358.930   96.002   3.2315   83.331   4.8509 12.67104 5.828688 
1 1 1    8   20   27 o   27.010   2.0350  329.233   48.610  306.760   70.258  349.869   67.325   26.104   3.0312   27.916   2.7161 -1.811943 4.070021 
1 1 1    8   20   28 o   64.213   2.4582  1901.92  129.733  1964.07  157.848  1772.55  227.742   66.115   2.6888   62.312   4.1161 3.802826 4.916489 
1 1 1    8   20   29 o   5.5857   1.9308 -15.0427   16.092 -147.4927   69.908  -7.6318   16.536   6.6920   3.2983   4.4794   2.0084 2.212628 3.861642 
1 1 1    8   20   30 o   61.599   2.4487  1692.27  120.514  1804.68  229.769  1649.60  141.546   62.672   4.1289   60.527   2.6337 2.144657 4.897356 
1 1 1    8   20   31 o   12.978   3.0024   72.281   32.823   71.386   81.890   72.452   35.827   13.580   5.0640   12.377   3.2268 1.202961 6.004704 
1 1 1    8   20   32 o   24.183   2.4881  273.249   43.656  269.953   89.606  274.275   49.990   23.691   4.4223   24.676   2.2815 -0.9852161 4.976150 
1 1 1    8   20   33 f   29.133   2.1492  358.844   50.065  456.094   98.844  325.286   58.064   31.445   3.5401   26.821   2.4380 4.623579 4.298427 
1 1 1    8   20   34 o   10.358   2.2490   50.427   22.180   55.637   26.813   39.132   39.475   10.850   2.7727   9.8668   3.5418 0.9832850 4.498065 
1 1 1    8   21    0 o   59.349   3.9152  1587.13  204.264   0.0000   0.0000  1587.13  204.264   59.349   3.9152   59.349   3.9152 -0.000000 0.000000 
1 1 1    8   21    1 o   96.181   4.9063  4132.56  419.017  4132.56  419.017   0.0000   0.0000   96.181   4.9063  ?   ?       ?      ? 
1 1 1    8   21    2 o  107.462   3.7132  5145.43  354.312  5145.43  354.312   0.0000   0.0000  107.462   3.7132  ?   ?       ?      ? 
1 1 1    8   21    3 o  184.157   5.6087 16366.14  826.685 18238.01  1012.16 12615.26  1432.77  201.822   5.6480  166.491   9.6917 35.33119 11.21734 
1 1 1    8   21    4 o  183.204   5.9229 15369.12  944.109 18885.94  1337.67 11878.47  1332.69  204.736   7.3582  161.672   9.2834 43.06398 11.84587 
1 1 1    8   21    5 f  118.050   3.5787  6394.34  348.603  6705.33  427.168  5774.27  603.181  122.628   3.9230  113.471   5.9866 9.157478 7.157462 
1 1 1    8   21    6 o   20.050   2.8033  183.074   48.878  218.436   70.172  149.747   68.123   22.140   3.5694   17.960   4.3236 4.180273 5.606630 
1 1 1    8   21    7 o   12.170   2.8164   57.367   37.756   17.554   53.254   97.603   53.537   9.7711   3.9546   14.570   4.0113 -4.798525 5.632856 
1 1 1    8   21    8 o   83.096   3.1415  3075.26  231.797  3075.26  231.797   0.0000   0.0000   83.096   3.1415  ?   ?       ?      ? 
1 1 1    8   21    9 o  157.628   7.2018 11229.08  1007.99 11229.08  1007.99   0.0000   0.0000  157.628   7.2018  ?   ?       ?      ? 
1 1 1    8   21   10 o  164.042   4.7456 12536.84  640.065 13289.38  785.228 11046.73  1104.95  172.173   5.1363  155.911   7.9814 16.26154 9.491251 
1 1 1    8   21   11 o   34.361   2.1170  530.149   61.385  539.628   76.185  512.607  103.642   34.822   2.4640   33.900   3.4431 0.9216957 4.233963 
1 1 1    8   21   12 o   82.729   4.4118  3066.65  324.089   0.0000   0.0000  3066.65  324.089  ?   ?    82.729   4.4118      ?      ? 
1 1 1    8   21   13 o  116.644   3.9648  6139.97  410.342  6453.91  583.608  5833.02  577.069  119.631   5.4940  113.658   5.7180 5.973213 7.929690 
1 1 1    8   21   14 o  141.730   4.6306  9020.25  582.751  9020.25  582.751   0.0000   0.0000  141.730   4.6306  ?   ?       ?      ? 
1 1 1    8   21   16 o   99.670   3.0705  4474.27  257.143  4491.31  316.648  4441.26  440.652  100.153   3.5606   99.186   5.0033 0.9673233 6.140964 
1 1 1    8   21   17 o   34.975   2.0145  533.660   60.025  503.638   74.088  591.014  102.403   33.602   2.4831   36.347   3.1729 -2.744907 4.029005 
1 1 1    8   21   18 o   64.605   2.8760  1891.61  162.886  1542.22  229.335  2247.28  231.390   58.463   4.4178   70.746   3.6835 -12.28298 5.751914 
1 1 1    8   21   19 o   54.220   2.1684  1248.34   99.215  1114.29  120.156  1535.57  175.889   49.932   2.7101   58.507   3.3857 -8.575268 4.336720 
1 1 1    8   21   20 o   31.011   1.8574  384.556   38.369  363.875   41.626  501.416   98.948   28.592   1.6396   33.430   3.3334 -4.838039 3.714797 
1 1 1    8   21   21 o   50.173   1.5954  1117.58   70.522  1077.86   93.353  1170.39  107.631   49.153   2.1389   51.192   2.3678 -2.038574 3.190842 
1 1 1    8   21   22 o   74.851   1.8782  2477.03  123.751  2294.98  162.581  2727.79  190.808   71.641   2.5558   78.060   2.7528 -6.419357 3.756347 
1 1 1    8   21   23 o   56.259   1.8087  1417.49   90.237  1385.47  130.042  1447.23  125.319   55.633   2.6325   56.885   2.4810 -1.252663 3.617394 
1 1 1    8   21   24 o   31.544   1.3913  440.975   37.598  432.991   47.118  454.969   62.381   31.173   1.7022   31.916   2.2012 -0.7427177 2.782623 
1 1 1    8   21   25 o   18.755   1.8310  168.173   25.687  178.050   30.266  142.734   48.575   19.983   1.7057   17.528   3.2404 2.455330 3.661942 
1 1 1    8   21   26 o   28.815   1.8179  372.326   45.308  372.481   72.793  372.228   57.887   28.787   2.8478   28.843   2.2603 -0.5576897E-01 3.635787 
1 1 1    8   21   27 o   62.406   2.3551  1762.15  126.541  1765.30  160.620  1756.97  205.457   62.621   2.8887   62.192   3.7205 0.4294891 4.710275 
1 1 1    8   21   28 o   64.755   2.6073  1949.45  133.763  1811.20  249.423  2005.27  158.481   62.737   4.4774   66.773   2.6729 -4.036137 5.214551 
1 1 1    8   21   29 o   47.307   1.7379  1006.22   72.929  997.693  105.291  1014.08  101.111   47.100   2.5176   47.514   2.3966 -0.4137421 3.475895 
1 1 1    8   21   30 o   19.113   2.2884  140.772   27.351  215.667   75.314  129.394   29.355   21.238   4.1424   16.987   1.9462 4.251465 4.576844 
1 1 1    8   21   31 o   79.008   4.2277  2909.49  296.595   0.0000   0.0000  2909.49  296.595  ?   ?    79.008   4.2277      ?      ? 
1 1 1    8   21   32 o   23.120   2.0245  249.077   39.314  224.198   65.457  263.116   49.170   22.092   3.3369   24.147   2.2932 -2.055336 4.048905 
1 1 1    8   21   33 f   24.751   1.8237  271.777   38.759  254.766   48.327  302.449   64.890   23.747   2.2919   25.756   2.8374 -2.008692 3.647423 
1 1 1    8   22    2 o  152.842   4.9571 10544.33  671.766 11206.29  950.753  9884.41  949.290  157.710   6.7893  147.974   7.2248 9.736420 9.914253 
1 1 1    8   22    3 o   87.707   3.2979  3445.93  255.897  3802.35  363.316  3095.03  360.487   92.245   4.4356   83.168   4.8814 9.077377 6.595705 
1 1 1    8   22    4 o   51.735   2.2123  1185.76   95.765  1173.03  116.939  1211.69  166.872   51.344   2.5650   52.126   3.6053 -0.7821808 4.424632 
1 1 1    8   22    5 o  130.106   4.3681  7653.28  500.253  8839.16  709.845  6483.17  705.108  140.297   5.6981  119.915   6.6221 20.38187 8.736179 
1 1 1    8   22    6 o  229.777   7.2325 24380.06  1471.28 26508.62  2083.40 22262.48  2078.03  240.172   9.7694  219.383   10.668 20.78871 14.46501 
1 1 1    8   22    7 o   37.582   1.9987  616.549   61.349  598.200   73.027  660.560  113.096   36.671   2.2427   38.492   3.3090 -1.820641 3.997360 
1 1 1    8   22    8 o   77.696   3.0542  2703.36  209.928  3002.32  299.501  2414.63  294.332   81.950   4.1159   73.442   4.5134 8.508286 6.108307 
1 1 1    8   22    9 o  100.504   5.0964  4539.25  454.811  4539.25  454.811   0.0000   0.0000  100.504   5.0964  ?   ?       ?      ? 
1 1 1    8   22   10 o   62.541   2.7456  1749.50  152.253  1879.18  217.722  1625.40  212.991   64.821   3.7827   60.262   3.9805 4.559227 5.491191 
1 1 1    8   22   11 o   22.600   2.4311  269.620   36.703  299.266   41.960  173.049   75.732   25.940   1.8217   19.260   4.5081 6.680408 4.862261 
1 1 1    8   22   12 o   52.271   2.2399  1228.70   98.174  1247.93  120.962  1191.60  168.049   52.922   2.5741   51.619   3.6664 1.302986 4.479770 
1 1 1    8   22   13 o   86.162   3.2329  3315.99  247.339  3315.99  247.339   0.0000   0.0000   86.162   3.2329  ?   ?       ?      ? 
1 1 1    8   22   14 o   18.790   2.3595  157.343   39.367  157.343   39.367   0.0000   0.0000   18.790   2.3595  ?   ?       ?      ? 
1 1 1    8   22   15 o  107.691   3.9720  5326.66  375.395  5813.76  510.512  4753.21  553.919  113.339   5.0727  102.043   6.1133 11.29602 7.943900 
1 1 1    8   22   16 o   62.479   2.2477  1693.56  119.090  1576.81  145.833  1927.28  206.332   59.409   2.7645   65.549   3.5450 -6.139851 4.495492 
1 1 1    8   22   17 o   37.690   2.1035  637.914   60.924  640.195   70.423  631.127  121.467   37.899   2.0927   37.481   3.6497 0.4179268 4.207070 
1 1 1    8   22   18 o   19.888   2.8435  185.754   47.009  195.279   58.363  168.159   79.320   20.876   3.1485   18.900   4.7360 1.975386 5.687072 
1 1 1    8   22   19 o   57.676   2.0280  1388.82   89.275  1301.88  101.360  1689.57  188.523   54.030   2.1127   61.322   3.4623 -7.291824 4.055975 
1 1 1    8   22   20 o   29.733   2.0406  377.046   42.335  365.947   46.761  427.488   99.687   28.657   1.8377   30.808   3.6441 -2.150755 4.081229 
1 1 1    8   22   21 o   39.211   1.4509  676.868   49.929  630.743   64.975  743.379   78.023   37.611   1.9456   40.812   2.1531 -3.200668 2.901869 
1 1 1    8   22   22 f   54.904   1.6672  1355.74   80.177  1405.25  106.205  1290.12  122.258   56.110   2.1317   53.698   2.5641 2.411713 3.334474 
1 1 1    8   22   23 o   24.780   1.8085  273.314   38.186  269.107   47.551  280.954   64.080   24.542   2.1821   25.017   2.8847 -0.4753590 3.617019 
1 1 1    8   22   24 o   21.897   1.8651  223.914   33.245  239.659   40.574  191.754   57.989   23.166   1.9725   20.628   3.1660 2.538530 3.730175 
1 1 1    8   22   25 o   86.917   2.0401  3402.55  154.985  3427.82  202.572  3366.88  240.685   87.408   2.6100   86.427   3.1363 0.9806824 4.080255 
1 1 1    8   22   26 o   23.609   2.4869  261.569   41.380  265.716   46.956  247.151   87.554   24.368   2.1701   22.850   4.4754 1.518097 4.973820 
1 1 1    8   22   27 o   69.661   2.7807  2185.25  172.002   0.0000   0.0000  2185.25  172.002  ?   ?    69.661   2.7807      ?      ? 
1 1 1    8   22   28 o   13.982   2.7125   85.943   28.943   98.239   67.997   83.222   31.985   14.621   4.6530   13.343   2.7894 1.277997 5.425035 
1 1 1    8   22   29 o   71.745   2.0829  2329.55  132.444  2501.47  194.436  2180.74  180.903   74.202   2.9510   69.288   2.9404 4.914490 4.165869 
1 1 1    8   22   30 o   44.793   1.7477  910.958   69.080  811.510   98.984  1005.39   96.454   42.346   2.6325   47.240   2.2995 -4.894043 3.495353 
1 1 1    8   22   31 o   18.448   2.9998  159.421   39.387  164.404   93.545  158.348   43.423   18.209   5.3989   18.687   2.6169 -0.4779186 5.999683 
1 1 1    8   22   32 o   60.593   4.4380  1737.23  238.781  1737.23  238.781   0.0000   0.0000   60.593   4.4380  ?   ?       ?      ? 
1 1 1    8   23    0 o   9.3558   5.1131   54.627   60.561   0.0000   0.0000   54.627   60.561   9.3558   5.1131   9.3558   5.1131 -0.000000 0.000000 
1 1 1    8   23    1 o   49.635   3.7208  1100.03  163.989   0.0000   0.0000  1100.03  163.989  ?   ?    49.635   3.7208      ?      ? 
1 1 1    8   23    2 o   87.385   4.6637  3421.37  361.873   0.0000   0.0000  3421.37  361.873  ?   ?    87.385   4.6637      ?      ? 
1 1 1    8   23    3 o   19.259   4.4977  172.761   75.523   0.0000   0.0000  172.761   75.523  ?   ?    19.259   4.4977      ?      ? 
1 1 1    8   23    4 o   81.135   3.1909  2965.37  227.739  3447.25  323.465  2491.70  320.698   87.763   4.1508   74.506   4.8475 13.25714 6.381786 
1 1 1    8   23    5 o   35.315   2.0076  529.245   59.547  479.740   71.860  637.735  106.380   32.823   2.4656   37.807   3.1689 -4.983925 4.015119 
1 1 1    8   23    6 o  112.651   3.6189  6019.41  329.549  6573.29  403.073  4902.68  572.337  121.241   3.7441  104.061   6.1941 17.18050 7.237786 
1 1 1    8   23    7 o   30.658   2.2509  440.403   56.340  480.577   69.353  362.435   96.616   32.852   2.3775   28.463   3.8228 4.388840 4.501789 
1 1 1    8   23    8 o   67.936   2.4664  2074.94  139.568  2099.62  170.687  2025.16  242.443   68.627   2.8011   67.246   4.0603 1.380836 4.932759 
1 1 1    8   23    9 o   55.254   2.6414  1365.52  129.572  1376.10  185.079  1355.35  181.461   55.461   3.7582   55.046   3.7125 0.4147720 5.282724 
1 1 1    8   23   10 o   39.287   3.4937  690.028  121.874  690.028  121.874   0.0000   0.0000   39.287   3.4937  ?   ?       ?      ? 
1 1 1    8   23   11 o   45.456   3.5733  924.892  144.227  924.892  144.227   0.0000   0.0000   45.456   3.5733  ?   ?       ?      ? 
1 1 1    8   23   12 o  142.686   4.6708  9181.06  591.782  9181.06  591.782   0.0000   0.0000  142.686   4.6708  ?   ?       ?      ? 
1 1 1    8   23   13 o   66.207   2.7864  1969.18  163.798  1937.88  230.401  2001.17  232.911   65.673   3.9510   66.741   3.9301 -1.067924 5.572851 
1 1 1    8   23   14 o   66.876   2.4405  1988.25  135.880  1956.91  164.983  2054.33  239.574   66.174   2.8078   67.577   3.9926 -1.402634 4.881036 
1 1 1    8   23   15 o   21.803   2.3907  211.202   33.841  208.284   37.119  225.569   82.355   21.624   1.9332   21.982   4.3731 -0.3586006 4.781387 
1 1 1    8   23   16 o   55.240   2.5105  1374.51  122.606  1323.54  179.964  1418.66  167.488   54.247   3.7362   56.233   3.3544 -1.985653 5.021024 
1 1 1    8   23   17 o   22.845   2.5301  251.556   37.955  259.376   42.223  218.629   86.638   24.125   1.9711   21.564   4.6606 2.560257 5.060264 
1 1 1    8   23   18 o   56.099   2.3019  1459.86   97.139  1504.61  112.010  1324.10  195.103   58.067   2.1724   54.132   4.0591 3.935490 4.603865 
1 1 1    8   23   19 o   34.705   2.1280  541.235   56.247  542.375   64.720  537.714  113.704   34.868   2.0904   34.541   3.7073 0.3271866 4.256020 
1 1 1    8   23   20 o   91.147   2.7208  3715.22  193.044  3674.03  223.954  3834.30  380.806   90.551   2.7854   91.743   4.6746 -1.192551 5.441502 
1 1 1    8   23   21 o   98.233   2.8874  4179.07  216.157  4007.08  246.427  4752.98  450.153   94.511   2.9364  101.955   4.9724 -7.443649 5.774724 
1 1 1    8   23   22 o   71.345   2.2794  2283.49  129.401  2270.74  152.224  2316.72  245.694   71.220   2.4071   71.471   3.8715 -0.2503815 4.558817 
1 1 1    8   23   23 f   48.857   1.6368  1081.93   69.749  1155.67   92.433  984.420  106.292   50.858   2.0468   46.857   2.5547 4.001690 3.273551 
1 1 1    8   23   24 o   40.898   1.5220  759.351   53.597  799.424   69.006  698.414   85.094   42.320   1.8364   39.476   2.4276 2.843079 3.043911 
1 1 1    8   23   25 o   12.135   1.9692   68.924   20.771   65.798   29.800   71.877   28.966   11.858   2.8627   12.412   2.7047 -0.5536566 3.938308 
1 1 1    8   23   26 o   21.924   2.8962  216.806   56.380   0.0000   0.0000  216.806   56.380  ?   ?    21.924   2.8962      ?      ? 
1 1 1    8   23   27 o   37.634   1.6278  635.809   54.387  623.871   76.055  648.302   77.805   37.273   2.2980   37.995   2.3062 -0.7212868 3.255658 
1 1 1    8   23   28 o   49.785   1.6343  1116.41   72.196  1172.71  102.856  1061.73  101.361   51.035   2.2697   48.535   2.3520 2.499947 3.268565 
1 1 1    8   23   29 o   4.4460   1.6411 -45.1478   12.500 -47.0858   45.071 -44.9863   13.010   6.4641   3.0438   2.4279   1.2283 4.036219 3.282246 
1 1 1    8   23   30 o   31.478   1.9016  456.785   51.883  412.398   80.276  488.627   67.992   30.057   3.0078   32.899   2.3275 -2.841431 3.803170 
1 1 1    8   23   31 o   23.543   1.9402  253.356   37.773  255.355   45.896  249.159   66.498   23.795   2.1722   23.291   3.2155 0.5049553 3.880426 
1 1 1    8   24    0 o  124.866   6.0207  7036.40  663.998   0.0000   0.0000  7036.40  663.998  124.866   6.0207  124.866   6.0207 -0.000000 0.000000 
1 1 1    8   24    1 o  116.439   4.0256  6125.33  415.977  6360.38  588.437  5890.53  588.123  118.710   5.5825  114.167   5.8015 4.543343 8.051190 
1 1 1    8   24    2 o   64.923   2.8692  1890.35  165.037  1744.56  233.205  2036.63  233.590   62.390   4.2095   67.456   3.8999 -5.065403 5.738402 
1 1 1    8   24    3 o   55.921   3.7618  1398.95  186.791   0.0000   0.0000  1398.95  186.791  ?   ?    55.921   3.7618      ?      ? 
1 1 1    8   24    4 o   97.269   5.0050  4257.97  432.282   0.0000   0.0000  4257.97  432.282  ?   ?    97.269   5.0050      ?      ? 
1 1 1    8   24    5 o   58.038   3.8285  1507.70  197.300   0.0000   0.0000  1507.70  197.300  ?   ?    58.038   3.8285      ?      ? 
1 1 1    8   24    6 o   68.543   2.9031  2106.98  176.407  2260.19  251.059  1957.57  247.926   71.025   3.9809   66.061   4.2266 4.963737 5.806175 
1 1 1    8   24    7 o   34.041   2.5367  521.745   76.196  477.427  110.860  561.428  104.901   32.644   3.8245   35.438   3.3336 -2.793922 5.073494 
1 1 1    8   24    8 o   91.489   2.9023  3761.95  221.558  3768.46  270.769  3748.76  385.414   91.787   3.3223   91.190   4.7599 0.5968475 5.804625 
1 1 1    8   24    9 o   79.173   3.0268  2801.61  212.788  2801.61  212.788   0.0000   0.0000   79.173   3.0268  ?   ?       ?      ? 
1 1 1    8   24   10 o   56.253   2.6207  1412.30  130.904  1412.30  130.904   0.0000   0.0000   56.253   2.6207  ?   ?       ?      ? 
1 1 1    8   24   11 o   73.986   4.2897  2466.61  281.814  2466.61  281.814   0.0000   0.0000   73.986   4.2897  ?   ?       ?      ? 
1 1 1    8   24   12 o   44.377   2.4411  883.336   96.139  882.263  133.797  884.483  138.234   44.356   3.3971   44.397   3.5065 -0.4134369E-01 4.882188 
1 1 1    8   24   13 o   83.587   3.2426  3161.47  240.650  3151.32  342.074  3171.40  338.614   83.443   4.6168   83.730   4.5545 -0.2867889 6.485234 
1 1 1    8   24   14 o   15.448   2.7545  122.537   41.559  166.776   50.503   29.747   73.142   19.303   2.9466   11.594   4.6547 7.708968 5.508964 
1 1 1    8   24   15 o  105.162   3.1932  4996.08  280.929  4970.57  343.768  5047.37  487.430  105.107   3.6834  105.217   5.2173 -0.1101532 6.386489 
1 1 1    8   24   16 o   25.062   1.5102  277.686   31.627  272.843   38.512  287.717   55.425   24.749   1.7525   25.374   2.4600 -0.6249695 3.020376 
1 1 1    8   24   17 o   61.834   2.5711  1819.52  126.833  1974.32  153.423  1485.34  225.420   66.440   2.6006   57.227   4.4361 9.212353 5.142214 
1 1 1    8   24   18 o   46.972   2.3559  1026.50   90.362  1087.65  110.201  901.028  157.865   49.312   2.5168   44.633   3.9833 4.678093 4.711792 
1 1 1    8   24   19 o   46.291   2.4657  1071.74   85.854  1203.21  101.956  751.304  159.177   51.909   2.2120   40.673   4.4075 11.23608 4.931415 
1 1 1    8   24   20 o   58.539   2.1617  1531.08  112.367  1531.08  112.367   0.0000   0.0000   58.539   2.1617  ?   ?       ?      ? 
1 1 1    8   24   21 o   49.921   2.1553  1114.11   95.536  1114.11   95.536   0.0000   0.0000   49.921   2.1553  ?   ?       ?      ? 
1 1 1    8   24   22 o   38.608   2.0530  641.007   61.593  611.750   70.815  731.898  124.816   36.988   2.1561   40.227   3.4944 -3.238487 4.106045 
1 1 1    8   24   23 o   25.657   1.7588  295.248   39.965  295.661   58.686  294.890   54.576   25.665   2.5752   25.650   2.3962 0.1467514E-01 3.517616 
1 1 1    8   24   24 o   38.574   2.1942  706.082   68.465  581.739  119.132  767.402   83.660   35.761   3.7518   41.388   2.2765 -5.627411 4.388408 
1 1 1    8   24   25 o   62.160   1.9694  1673.95   89.682  1624.14  100.759  1863.85  196.749   60.274   1.8826   64.046   3.4597 -3.772076 3.938724 
1 1 1    8   24   26 o   26.885   1.5387  317.873   36.341  266.776   47.826  387.684   55.903   24.376   2.2096   29.395   2.1418 -5.019028 3.077301 
1 1 1    8   24   27 o   21.170   1.4931  186.346   26.795  153.525   32.500  256.013   47.350   18.494   1.9791   23.846   2.2362 -5.352089 2.986206 
1 1 1    8   24   28 o   29.167   1.6796  394.782   41.950  499.533   58.364  282.828   60.337   33.358   1.9704   24.976   2.7207 8.382137 3.359280 
1 1 1    8   24   29 o   17.414   2.2396  136.801   31.173  130.068   37.113  152.930   57.442   16.957   2.4649   17.871   3.7399 -0.9146595 4.479130 
1 1 1    8   24   30 o   48.664   2.1220  1070.71   88.148  1038.45  109.750  1129.35  147.963   47.828   2.5843   49.500   3.3664 -1.671494 4.243924 
1 1 1    8   25    0 o   25.067   4.3387  304.349   87.894   0.0000   0.0000  304.349   87.894   25.067   4.3387   25.067   4.3387 -0.000000 0.000000 
1 1 1    8   25    1 o  126.348   6.1013  7273.28  684.507   0.0000   0.0000  7273.28  684.507  ?   ?   126.348   6.1013      ?      ? 
1 1 1    8   25    2 o  111.060   3.9428  5615.92  386.681  6285.73  547.247  4948.04  546.454  117.840   5.2300  104.279   5.9016 13.56129 7.885585 
1 1 1    8   25    3 o   15.006   3.1283  103.044   45.149  123.621   62.417   80.464   65.386   16.284   4.2658   13.729   4.5769 2.554502 6.256597 
1 1 1    8   25    4 o   36.151   2.5515  585.730   81.896  577.348  114.851  594.401  116.810   35.888   3.6041   36.413   3.6127 -0.5252991 5.103080 
1 1 1    8   25    5 o   64.772   3.8437  1883.50  221.067   0.0000   0.0000  1883.50  221.067  ?   ?    64.772   3.8437      ?      ? 
1 1 1    8   25    6 o   50.123   3.6784  1127.16  163.709   0.0000   0.0000  1127.16  163.709  ?   ?    50.123   3.6784      ?      ? 
1 1 1    8   25    8 o   23.258   3.6748  242.915   75.891  242.915   75.891   0.0000   0.0000   23.258   3.6748  ?   ?       ?      ? 
1 1 1    8   25    9 o   34.570   2.5111  536.307   77.009  540.374  111.496  532.597  106.491   34.687   3.6199   34.452   3.4811 0.2356834 5.022138 
1 1 1    8   25   10 o   45.088   2.5662  913.547  102.063  1056.44  147.024  780.637  141.795   48.523   3.4124   41.653   3.8338 6.869541 5.132452 
1 1 1    8   25   11 o   80.254   3.0916  2905.83  220.077  2731.14  304.814  3096.05  318.082   77.724   4.4167   82.784   4.3272 -5.059532 6.183182 
1 1 1    8   25   12 o   82.303   4.5861  3068.45  335.153  3068.45  335.153   0.0000   0.0000   82.303   4.5861  ?   ?       ?      ? 
1 1 1    8   25   13 f   55.517   2.7328  1389.62  134.710  1369.52  190.219  1409.84  190.800   55.110   3.8873   55.925   3.8423 -0.8153000 5.465691 
1 1 1    8   25   14 o   20.087   1.3596  165.859   21.810  150.012   25.249  212.448   43.291   18.358   1.5489   21.816   2.2348 -3.458052 2.719105 
1 1 1    8   25   15 o  102.653   3.0187  4779.38  236.970  4786.46  273.331  4757.95  475.503  103.326   2.9792  101.980   5.2511 1.346184 6.037368 
1 1 1    8   25   16 o   46.627   1.9837  922.923   68.506  884.047   77.073  1069.21  149.509   44.523   1.9496   48.730   3.4553 -4.207561 3.967314 
1 1 1    8   25   17 o   36.143   2.3210  658.785   55.925  704.626   62.678  479.775  123.859   39.765   1.7752   32.522   4.2891 7.242504 4.641926 
1 1 1    8   25   18 o   38.621   2.1320  698.302   54.707  713.743   60.382  627.548  129.255   40.019   1.6993   37.223   3.9107 2.796459 4.263909 
1 1 1    8   25   19 o   59.479   2.7236  1587.92  143.846  1587.92  143.846   0.0000   0.0000   59.479   2.7236  ?   ?       ?      ? 
1 1 1    8   25   20 o   17.756   3.4166  149.488   56.191  183.926   79.269  114.705   79.665   19.660   4.6192   15.853   5.0355 3.806638 6.833277 
1 1 1    8   25   21 o   48.118   2.0515  1043.85   85.910  1051.90  111.267  1031.97  135.185   48.414   2.5883   47.822   3.1836 0.5919800 4.102948 
1 1 1    8   25   22 o   7.8560   2.4794 -10.5122   27.724 -11.4449   30.750  -6.4604   64.090   6.2159   2.7663   9.4961   4.1155 -3.280149 4.958803 
1 1 1    8   25   23 o   17.413   1.9767  136.202   30.473  141.250   45.163  131.984   41.287   17.701   2.8734   17.124   2.7153 0.5765190 3.953394 
1 1 1    8   25   24 o   57.053   2.3590  1499.49  107.459  1529.20  127.598  1427.02  199.286   58.328   2.4637   55.778   4.0237 2.549591 4.718055 
1 1 1    8   25   25 o   78.119   1.9804  2758.99  135.523  2738.92  177.480  2787.05  209.889   77.900   2.5658   78.337   3.0174 -0.4370651 3.960825 
1 1 1    8   25   26 o   19.485   1.3832  159.245   21.401  146.902   24.760  195.700   42.552   18.130   1.5380   20.841   2.2994 -2.710861 2.766399 
1 1 1    8   25   27 o   28.516   1.3651  361.211   31.562  355.691   37.504  374.611   58.430   28.210   1.4973   28.823   2.2831 -0.6129150 2.730236 
1 1 1    8   25   28 o   43.193   2.3861  843.105   91.513  843.105   91.513   0.0000   0.0000   43.193   2.3861  ?   ?       ?      ? 
1 1 1    8   25   29 o   69.331   4.6009  2287.22  283.242  2287.22  283.242   0.0000   0.0000   69.331   4.6009  ?   ?       ?      ? 
1 1 1    8   26    0 f   30.282   3.9423  429.881  101.039   0.0000   0.0000  429.881  101.039   30.282   3.9423   30.282   3.9423 -0.000000 0.000000 
1 1 1    8   26    1 o   82.464   3.2654  3083.25  238.051  2753.96  336.410  3413.50  336.900   77.961   4.8596   86.966   4.3628 -9.005043 6.530704 
1 1 1    8   26    2 o  104.693   3.8379  5025.02  352.752  5876.83  499.228  4175.67  498.507  113.841   4.9387   95.545   5.8759 18.29578 7.675793 
1 1 1    8   26    3 o  107.137   3.8488  5235.92  365.406  4860.08  516.581  5612.28  516.942  103.185   5.6382  111.090   5.2406 -7.904999 7.697602 
1 1 1    8   26    4 o   9.2129   2.6410   2.1622   35.710 -32.1067   47.998   44.648   53.443   7.2772   3.3257   11.149   4.1036 -3.871458 5.282029 
1 1 1    8   26    5 o   19.479   4.2108  177.570   70.707  177.570   70.707   0.0000   0.0000   19.479   4.2108  ?   ?       ?      ? 
1 1 1    8   26    6 o   51.691   3.7716  1201.89  173.111  1201.89  173.111   0.0000   0.0000   51.691   3.7716  ?   ?       ?      ? 
1 1 1    8   26    7 o   81.649   3.2126  3017.30  232.842  3113.78  330.424  2922.13  328.164   82.966   4.4853   80.333   4.6006 2.632568 6.425176 
1 1 1    8   26    8 f   21.375   3.9514  212.151   72.234   0.0000   0.0000  212.151   72.234  ?   ?    21.375   3.9514      ?      ? 
1 1 1    8   26    9 o   97.591   5.0827  4336.37  440.444   0.0000   0.0000  4336.37  440.444  ?   ?    97.591   5.0827      ?      ? 
1 1 1    8   26   10 o   9.7342   4.1815  -3.2842   65.012   0.0000   0.0000  -3.2842   65.012  ?   ?    9.7342   4.1815      ?      ? 
1 1 1    8   26   11 o   53.425   2.7161  1289.56  128.613  1364.97  180.811  1212.33  182.982   55.039   3.6997   51.811   3.9774 3.227753 5.432112 
1 1 1    8   26   12 o   59.397   3.9334  1592.84  207.453  1592.84  207.453   0.0000   0.0000   59.397   3.9334  ?   ?       ?      ? 
1 1 1    8   26   13 o   58.570   2.8318  1555.91  146.303  1345.54  205.766  1771.00  208.061   54.486   4.2531   62.655   3.7398 -8.168930 5.663513 
1 1 1    8   26   14 o   34.536   2.1036  536.354   49.714  537.060   54.998  533.197  116.243   34.714   1.7842   34.358   3.8102 0.3560486 4.207291 
1 1 1    8   26   15 o   45.514   2.2398  961.418   75.138  987.780   85.831  874.952  155.447   47.050   2.0545   43.979   3.9806 3.071278 4.479546 
1 1 1    8   26   16 o   62.844   2.4376  1856.64  112.709  1922.15  128.983  1645.06  231.795   65.581   2.2150   60.107   4.3431 5.473862 4.875280 
1 1 1    8   26   17 o   15.592   3.4402  113.988   46.351  113.988   46.351   0.0000   0.0000   15.592   3.4402  ?   ?       ?      ? 
1 1 1    8   26   18 o   93.499   3.5532  3955.74  294.997  3955.74  294.997   0.0000   0.0000   93.499   3.5532  ?   ?       ?      ? 
1 1 1    8   26   19 o   14.124   2.1502   91.070   27.022  129.826   39.681   57.556   36.901   17.007   2.6276   11.241   3.4041 5.766772 4.300305 
1 1 1    8   26   20 o   44.795   2.3173  922.625   84.308  947.671  101.465  866.769  151.523   45.963   2.4861   43.627   3.9115 2.335621 4.634696 
1 1 1    8   26   21 o   88.131   3.4257  3594.98  267.941  3489.35  380.575  3698.79  377.297   86.777   4.9391   89.486   4.7484 -2.708344 6.851419 
1 1 1    8   26   22 o   25.069   2.1579  257.710   36.957  244.114   40.393  327.592   91.575   23.362   1.9472   26.776   3.8517 -3.414064 4.315893 
1 1 1    8   26   23 o   14.318   2.9059   87.669   32.541   82.475   36.063  110.431   75.495   13.226   3.1211   15.409   4.9027 -2.183393 5.811882 
1 1 1    8   26   24 o   27.605   1.6661  338.677   40.500  307.179   53.245  381.919   62.386   26.114   2.2963   29.096   2.4147 -2.981932 3.332238 
1 1 1    8   26   25 o   11.460   2.8446   44.813   28.172   38.338   30.731   78.900   70.510   9.4004   3.1379   13.520   4.7457 -4.119495 5.689295 
1 1 1    8   26   26 o   23.722   1.8679  252.545   39.344  252.545   39.344   0.0000   0.0000   23.722   1.8679  ?   ?       ?      ? 
1 1 1    8   26   27 o   44.720   2.7124  908.976  107.703  908.976  107.703   0.0000   0.0000   44.720   2.7124  ?   ?       ?      ? 
1 1 1    8   27    0 o   40.582   3.7905  755.059  133.849   0.0000   0.0000  755.059  133.849   40.582   3.7905   40.582   3.7905 -0.000000 0.000000 
1 1 1    8   27    1 o   54.670   2.7590  1350.10  133.322  1200.59  188.109  1501.00  188.986   51.578   4.1074   57.762   3.6847 -6.184841 5.517907 
1 1 1    8   27    2 o   36.425   2.6046  598.576   83.940  651.731  118.174  544.448  119.251   38.085   3.4945   34.764   3.8632 3.321449 5.209198 
1 1 1    8   27    3 o   57.532   3.9257  1492.23  200.546  1492.23  200.546   0.0000   0.0000   57.532   3.9257  ?   ?       ?      ? 
1 1 1    8   27    4 o   65.678   4.1196  1948.43  240.247  1948.43  240.247   0.0000   0.0000   65.678   4.1196  ?   ?       ?      ? 
1 1 1    8   27    5 o   12.806   3.0826   68.132   41.820   60.369   56.305   77.684   62.456   12.183   4.2428   13.429   4.4730 -1.245455 6.165159 
1 1 1    8   27    6 o   16.400   3.2592  125.040   49.626  142.286   71.288  108.825   69.124   17.392   4.5602   15.407   4.6576 1.985348 6.518318 
1 1 1    8   27    7 f   14.812   3.0898  104.565   46.453  141.887   58.417   40.375   76.610   17.402   3.8795   12.221   4.8100 5.181140 6.179523 
1 1 1    8   27    8 o   95.308   3.5729  4145.67  302.332  4077.47  428.084  4213.55  427.043   94.501   5.1016   96.116   5.0037 -1.614464 7.145875 
1 1 1    8   27    9 o   96.419   5.0760  4246.26  434.582   0.0000   0.0000  4246.26  434.582  ?   ?    96.419   5.0760      ?      ? 
1 1 1    8   27   10 o   60.310   4.0378  1645.76  216.230   0.0000   0.0000  1645.76  216.230  ?   ?    60.310   4.0378      ?      ? 
1 1 1    8   27   11 o   29.455   4.0246  392.651  105.262   0.0000   0.0000  392.651  105.262  ?   ?    29.455   4.0246      ?      ? 
1 1 1    8   27   12 o   41.333   2.6650  770.864   97.736  730.094  136.688  813.515  139.804   40.205   3.8289   42.462   3.7080 -2.257305 5.330036 
1 1 1    8   27   13 o   27.670   2.6485  342.979   65.071  342.979   65.071   0.0000   0.0000   27.670   2.6485  ?   ?       ?      ? 
1 1 1    8   27   14 o   49.953   2.6908  1131.30  119.285  1146.24  166.702  1115.63  170.762   50.311   3.7316   49.595   3.8776 0.7153053 5.381524 
1 1 1    8   27   15 o   51.347   3.8799  1197.03  176.898  1197.03  176.898   0.0000   0.0000   51.347   3.8799  ?   ?       ?      ? 
1 1 1    8   27   16 o   24.076   3.7117  262.748   79.348  262.748   79.348   0.0000   0.0000   24.076   3.7117  ?   ?       ?      ? 
1 1 1    8   27   17 o   32.865   1.7091  477.163   48.758  453.177   62.017  515.985   78.899   31.826   2.1945   33.905   2.6208 -2.078537 3.418243 
1 1 1    8   27   18 o   9.0740   2.3151   34.199   17.858   38.929   18.552 -25.4321   65.877   9.1463   2.2897   9.0018   4.0244 0.1444302 4.630121 
1 1 1    8   27   19 o   15.028   3.0669   99.072   39.796   89.634   46.743  123.934   75.865   13.807   3.7263   16.249   4.8721 -2.442282 6.133716 
1 1 1    8   27   20 o   27.284   2.4678  339.911   55.171  342.577   66.522  334.035   98.749   27.581   2.7163   26.988   4.1208 0.5933151 4.935513 
1 1 1    8   27   21 o   44.096   2.7374  1004.27   91.377  1176.32  110.924  641.011  161.182   51.144   2.4426   37.047   4.8998 14.09756 5.474877 
1 1 1    8   27   22 o   20.464   2.9552  204.890   49.425  218.216   60.283  177.561   86.326   21.895   3.1007   19.032   5.0317 2.863916 5.910349 
1 1 1    8   27   23 o   42.923   2.1565  925.934   71.802  1067.24   87.556  635.740  125.473   48.751   2.0226   37.095   3.8093 11.65567 4.313013 
1 1 1    8   27   24 o   38.906   2.1875  714.816   56.288  727.808   62.049  654.436  133.764   40.308   1.7336   37.503   4.0169 2.805702 4.375048 
1 1 1    8   27   25 o   30.409   1.7169  391.618   41.988  359.223   48.953  481.786   81.670   28.278   1.9496   32.540   2.8266 -4.261534 3.433748 
1 1 1    8   27   26 o   30.003   1.7949  413.890   41.651  420.073   48.491  396.493   81.335   30.597   1.7849   29.410   3.1146 1.187374 3.589788 
1 1 1    8   28    0 o   75.009   4.4465  2551.22  293.769   0.0000   0.0000  2551.22  293.769   75.009   4.4465   75.009   4.4465 -0.000000 0.000000 
1 1 1    8   28    1 o   34.505   3.6945  536.620  113.191  536.620  113.191   0.0000   0.0000   34.505   3.6945  ?   ?       ?      ? 
1 1 1    8   28    2 o   51.379   3.8316  1191.30  174.801  1191.30  174.801   0.0000   0.0000   51.379   3.8316  ?   ?       ?      ? 
1 1 1    8   28    3 o   89.773   3.4749  3687.90  275.506  4118.81  389.773  3257.65  389.477   95.174   4.6122   84.372   5.1987 10.80147 6.949776 
1 1 1    8   28    4 o   67.989   2.9848  2095.44  180.054  1999.09  254.182  2192.49  255.090   66.389   4.3118   69.588   4.1283 -3.198502 5.969514 
1 1 1    8   28    5 o   76.670   3.1703  2671.81  215.711  2557.31  303.540  2788.63  306.606   74.980   4.5592   78.360   4.4066 -3.379547 6.340657 
1 1 1    8   28    6 o   54.241   2.7873  1329.58  134.010  1224.87  186.910  1440.35  192.240   52.019   4.0466   56.464   3.8343 -4.445690 5.574646 
1 1 1    8   28    7 o   13.316   2.6623   77.217   42.946  149.056   53.437 -53.8135   72.169   17.898   3.4878   8.7335   4.0232 9.164445 5.324515 
1 1 1    8   28    8 o   94.527   5.0492  4086.68  423.806   0.0000   0.0000  4086.68  423.806  ?   ?    94.527   5.0492      ?      ? 
1 1 1    8   28    9 o   74.898   4.4290  2551.07  294.554   0.0000   0.0000  2551.07  294.554  ?   ?    74.898   4.4290      ?      ? 
1 1 1    8   28   10 o   18.059   3.2598  146.256   55.523   74.201   74.282  237.476   83.579   13.632   4.8623   22.486   4.3433 -8.853996 6.519649 
1 1 1    8   28   11 o   35.944   2.7079  586.596   86.281  602.933  119.719  568.938  124.458   36.492   3.6947   35.397   3.9598 1.094761 5.415803 
1 1 1    8   28   12 o   33.689   3.9263  515.561  117.453   0.0000   0.0000  515.561  117.453  ?   ?    33.689   3.9263      ?      ? 
1 1 1    8   28   13 o   14.278   2.3135   91.244   29.330   91.244   29.330   0.0000   0.0000   14.278   2.3135  ?   ?       ?      ? 
1 1 1    8   28   14 o   10.820   2.6699   54.619   25.494   54.619   25.494   0.0000   0.0000   10.820   2.6699  ?   ?       ?      ? 
1 1 1    8   28   15 o   22.105   2.4988  211.253   36.397  203.924   39.908  247.495   88.745   21.354   2.1048   22.857   4.5327 -1.503462 4.997502 
1 1 1    8   28   16 o   47.319   2.2648  1006.19   85.587  999.570  100.907  1023.18  161.572   47.218   2.4067   47.419   3.8373 -0.2007484 4.529592 
1 1 1    8   28   17 o   25.850   2.2775  278.353   42.879  262.035   47.792  345.707   97.096   24.186   2.2254   27.514   3.9743 -3.328176 4.554914 
1 1 1    8   28   18 o   28.268   2.2725  351.266   47.679  342.747   53.928  381.767  102.044   27.655   2.1961   28.881   3.9792 -1.225668 4.544994 
1 1 1    8   28   19 o   17.666   2.6835  117.751   31.917  102.834   34.648  201.361   82.029   14.878   2.7231   20.455   4.6249 -5.576793 5.367022 
1 1 1    8   28   20 o   27.574   2.5347  351.742   57.256  357.005   69.197  340.317  101.961   28.081   2.7752   27.068   4.2422 1.012657 5.069317 
1 1 1    8   28   21 o   10.807   2.5344   46.335   24.902   64.320   52.076   41.004   28.353   12.083   4.0845   9.5316   3.0015 2.551870 5.068742 
1 1 1    8   28   22 o   39.809   2.3246  713.883   77.679  690.782   94.810  761.056  135.482   39.029   2.7358   40.589   3.7591 -1.560452 4.649256 
1 1 1    8   28   23 o   31.472   2.7568  450.155   77.039  450.155   77.039   0.0000   0.0000   31.472   2.7568  ?   ?       ?      ? 
1 1 1    8   28   24 o   47.997   2.6652  1067.23  111.702  1085.07  174.921  1054.95  145.152   48.146   4.0916   47.848   3.4165 0.2981567 5.330447 
1 1 1    8   29    1 o   17.289   4.5678  141.009   71.172   0.0000   0.0000  141.009   71.172  ?   ?    17.289   4.5678      ?      ? 
1 1 1    8   29    2 o   29.008   2.7117  380.894   69.603  341.618   97.596  421.546   99.292   27.462   4.0024   30.555   3.6597 -3.093769 5.423338 
1 1 1    8   29    3 o   74.096   3.1507  2500.63  207.174  2399.55  292.358  2602.59  293.624   72.557   4.5379   75.635   4.3721 -3.077873 6.301352 
1 1 1    8   29    4 o   55.867   2.8413  1415.46  140.475  1267.62  196.023  1571.53  201.409   52.820   4.1795   58.914   3.8501 -6.093899 5.682595 
1 1 1    8   29    5 o   35.404   3.0578  608.793   87.023  810.082  119.548  381.908  126.922   42.419   3.1740   28.390   5.2274 14.02823 6.115524 
1 1 1    8   29    6 o   32.574   3.4333  593.760   85.386  1017.30  117.975  127.812  123.740   47.602   2.7911   17.547   6.2737 30.05505 6.866604 
1 1 1    8   29    7 o   63.394   4.1949  1830.62  236.132   0.0000   0.0000  1830.62  236.132  ?   ?    63.394   4.1949      ?      ? 
1 1 1    8   29    8 o   59.785   3.7189  1619.87  197.419   0.0000   0.0000  1619.87  197.419  ?   ?    59.785   3.7189      ?      ? 
1 1 1    8   29    9 o   18.310   3.4264  155.341   57.290  114.250   76.754  207.034   86.087   15.774   4.9338   20.846   4.7559 -5.072276 6.852810 
1 1 1    8   29   10 f   14.410   3.1498   70.913   50.637  -1.9903   66.514  171.413   78.095   9.8501   4.2303   18.970   4.6680 -9.120268 6.299654 
1 1 1    8   29   11 o   34.078   3.8031  527.361  115.081  527.361  115.081   0.0000   0.0000   34.078   3.8031  ?   ?       ?      ? 
1 1 1    8   29   12 o   26.035   2.0338  303.002   47.018  303.002   47.018   0.0000   0.0000   26.035   2.0338  ?   ?       ?      ? 
1 1 1    8   29   13 o   35.121   2.1883  538.446   58.700  521.815   67.125  592.501  121.017   34.142   2.2141   36.100   3.7753 -1.957909 4.376668 
1 1 1    8   29   14 o   34.476   2.3226  520.855   66.430  492.462   79.759  585.161  120.033   33.092   2.7144   35.860   3.7696 -2.768482 4.645232 
1 1 1    8   29   16 o   35.243   2.3913  600.343   61.843  633.706   71.165  497.435  124.985   37.610   2.1310   32.875   4.2816 4.734631 4.782570 
1 1 1    8   29   17 o   30.715   1.8484  446.457   47.487  509.144   60.811  348.489   76.021   33.708   2.0317   27.721   3.0884 5.987200 3.696787 
1 1 1    8   29   18 o   37.536   2.3424  672.115   65.821  700.270   76.081  588.336  131.239   39.470   2.1708   35.602   4.1514 3.868187 4.684750 
1 1 1    8   29   19 o   46.259   2.3296  991.766   85.603  1008.74  101.298  949.352  160.104   47.280   2.4129   45.239   3.9857 2.040859 4.659211 
1 1 1    8   29   20 o   5.8806   1.9890  -3.0240   12.509  -0.0340   12.761 -76.5558   63.284   4.3831   1.8669   7.3780   3.5128 -2.994849 3.978097 
1 1 1    8   29   21 o   9.8268   3.7192   33.724   44.521   33.724   44.521   0.0000   0.0000   9.8268   3.7192  ?   ?       ?      ? 
1 1 1    8   29   22 o   35.946   3.7628  599.520  120.103  599.520  120.103   0.0000   0.0000   35.946   3.7628  ?   ?       ?      ? 
1 1 1    8   29   23 o   25.891   3.7757  311.990   86.802  311.990   86.802   0.0000   0.0000   25.891   3.7757  ?   ?       ?      ? 
1 1 1    8   30    0 o   10.567   5.6852   72.671   73.774   0.0000   0.0000   72.671   73.774   10.567   5.6852   10.567   5.6852 -0.000000 0.000000 
1 1 1    8   30    1 o   61.100   2.9550  1705.54  159.198  1464.46  223.168  1955.33  227.164   56.591   4.4412   65.610   3.8993 -9.019180 5.910055 
1 1 1    8   30    2 o   29.898   4.1373  407.194  109.836   0.0000   0.0000  407.194  109.836  ?   ?    29.898   4.1373      ?      ? 
1 1 1    8   30    3 o   63.460   4.2252  1836.61  238.089   0.0000   0.0000  1836.61  238.089  ?   ?    63.460   4.2252      ?      ? 
1 1 1    8   30    4 o   19.087   5.0720  174.030   87.427   0.0000   0.0000  174.030   87.427  ?   ?    19.087   5.0720      ?      ? 
1 1 1    8   30    5 o   75.110   3.1920  2584.97  212.454  2383.82  298.671  2791.01  302.273   72.072   4.6671   78.149   4.3561 -6.077049 6.384096 
1 1 1    8   30    6 o   33.825   4.0396  521.045  121.331   0.0000   0.0000  521.045  121.331  ?   ?    33.825   4.0396      ?      ? 
1 1 1    8   30    7 o   31.533   2.7859  449.177   77.703  404.712  104.937  503.153  115.616   29.814   3.9640   33.252   3.9157 -3.438747 5.571879 
1 1 1    8   30    8 o   48.308   2.7968  1062.93  119.268  918.597  165.812  1217.66  171.683   44.844   4.1642   51.772   3.7346 -6.928600 5.593555 
1 1 1    8   30    9 o   35.488   3.8826  573.332  122.345  573.332  122.345   0.0000   0.0000   35.488   3.8826  ?   ?       ?      ? 
1 1 1    8   30   10 o   29.004   3.9754  383.625  102.382  383.625  102.382   0.0000   0.0000   29.004   3.9754  ?   ?       ?      ? 
1 1 1    8   30   11 o   39.509   2.3887  718.621   76.172  735.808   91.197  678.968  138.523   40.476   2.5375   38.541   4.0477 1.934940 4.777328 
1 1 1    8   30   12 o   30.112   2.5705  431.123   61.374  457.980   73.489  369.205  111.583   31.914   2.5933   28.310   4.4389 3.603817 5.140956 
1 1 1    8   30   13 o   15.500   3.0765  120.862   43.784  140.830   51.930   71.767   81.427   17.307   3.4995   13.693   5.0608 3.613377 6.152926 
1 1 1    8   30   14 o   22.687   2.9306  259.337   50.491  282.246   59.725  201.952   94.526   25.018   2.6886   20.356   5.2083 4.661726 5.861284 
1 1 1    8   30   15 o   26.164   2.5468  306.578   54.045  296.515   64.044  331.469  100.729   25.593   2.8182   26.736   4.2430 -1.142450 5.093658 
1 1 1    8   30   16 o   40.039   3.7047  738.937  131.711  738.937  131.711   0.0000   0.0000   40.039   3.7047  ?   ?       ?      ? 
1 1 1    8   30   17 o   32.191   2.5130  494.549   64.543  522.568   77.509  431.175  116.567   33.997   2.5676   30.384   4.3206 3.613325 5.025970 
1 1 1    8   30   18 o   14.339   2.7830   92.090   28.129   92.233   30.081   91.096   79.388   14.297   2.3696   14.381   5.0363 -0.8437729E-01 5.565904 
1 1 1    8   30   19 o   29.327   2.4403  412.631   51.672  426.341   58.767  365.919  108.478   30.767   2.1511   27.886   4.3809 2.880943 4.880543 
1 1 1    8   30   20 o   12.746   4.4246   71.069   61.211   71.069   61.211   0.0000   0.0000   12.746   4.4246  ?   ?       ?      ? 
1 1 1    8   30   21 o   11.597   4.2502   53.591   57.240   53.591   57.240   0.0000   0.0000   11.597   4.2502  ?   ?       ?      ? 
1 1 1    8   31    0 o   23.629   5.3933  287.940   98.594   0.0000   0.0000  287.940   98.594   23.629   5.3933   23.629   5.3933 -0.000000 0.000000 
1 1 1    8   31    1 o   18.451   3.5736  162.803   60.331  171.803   85.144  153.727   85.499   18.935   4.9928   17.967   5.1141 0.9675827 7.147161 
1 1 1    8   31    2 o   22.922   3.3979  251.094   67.039  209.281   93.968  294.436   95.669   20.856   5.1135   24.989   4.4760 -4.132977 6.795769 
1 1 1    8   31    3 f   60.075   4.7262  2048.50  181.185  3619.99  256.682  487.931  255.789   89.504   3.2297   30.646   8.8836 58.85805 9.452489 
1 1 1    8   31    4 f   63.098   2.9925  1826.83  167.157  1960.64  234.489  1688.57  238.350   65.542   4.0292   60.654   4.4256 4.887844 5.985000 
1 1 1    8   31    5 o   23.273   4.8641  258.917   97.280   0.0000   0.0000  258.917   97.280  ?   ?    23.273   4.8641      ?      ? 
1 1 1    8   31    6 o   25.517   2.6981  292.911   61.133   0.0000   0.0000  292.911   61.133  ?   ?    25.517   2.6981      ?      ? 
1 1 1    8   31    7 o   25.570   3.8960  298.565   88.459  298.565   88.459   0.0000   0.0000   25.570   3.8960  ?   ?       ?      ? 
1 1 1    8   31    8 o   42.229   3.8093  813.976  142.838  813.976  142.838   0.0000   0.0000   42.229   3.8093  ?   ?       ?      ? 
1 1 1    8   31    9 o   30.640   2.8359  433.083   76.464  459.040  103.628  402.059  113.291   31.731   3.6780   29.550   4.3177 2.180668 5.671855 
1 1 1    8   31   10 o   30.458   2.6782  447.896   62.108  474.760   72.745  375.649  119.295   32.485   2.5219   28.430   4.7256 4.054710 5.356408 
1 1 1    8   31   11 o   6.0300   2.1441 -24.9172   14.918 -23.9060   15.282 -45.4112   68.798   3.4507   1.6646   8.6093   3.9519 -5.158666 4.288175 
1 1 1    8   31   12 o   52.753   2.5862  1353.82  106.446  1459.34  126.993  1104.56  195.183   56.876   2.5146   48.630   4.5201 8.246399 5.172492 
1 1 1    8   31   13 o   21.481   2.9040  305.062   40.494  350.016   44.581   93.065   96.813   27.953   1.7962   15.009   5.5233 12.94358 5.808050 
1 1 1    8   31   14 o   32.539   2.5206  499.810   65.491  519.002   78.254  454.941  119.652   33.871   2.6019   31.208   4.3179 2.663826 5.041254 
1 1 1    8   31   15 o   13.267   3.0888   82.300   41.570   95.817   49.224   48.685   77.626   14.158   3.8250   12.377   4.8511 1.780764 6.177676 
1 1 1    8   31   16 o   43.129   2.4588  870.136   86.506  893.357  104.574  819.808  153.958   44.379   2.6538   41.880   4.1401 2.498653 4.917594 
1 1 1    8   31   17 o   15.969   4.8133  123.487   73.903  123.487   73.903   0.0000   0.0000   15.969   4.8133  ?   ?       ?      ? 
1 1 1    8   32    0 o   20.246   5.9838  228.735   93.535   0.0000   0.0000  228.735   93.535   20.246   5.9838   20.246   5.9838 -0.000000 0.000000 
1 1 1    8   32    1 o   24.634   3.3071  287.950   70.451  336.378   99.534  239.330   99.731   27.056   4.1431   22.213   5.1557 4.843370 6.614128 
1 1 1    8   32    2 o   52.309   3.2174  1316.12  138.499  1874.77  196.914  769.202  194.837   64.200   3.4543   40.417   5.4290 23.78247 6.434732 
1 1 1    8   32    3 o   41.570   2.8445  793.448  104.774  729.707  147.072  859.133  149.298   39.827   4.1588   43.312   3.8820 -3.485302 5.689063 
1 1 1    8   32    4 o   13.461   4.9806   69.488   78.910   0.0000   0.0000   69.488   78.910  ?   ?    13.461   4.9806      ?      ? 
1 1 1    8   32    5 o   35.563   3.8293  579.964  120.924  579.964  120.924   0.0000   0.0000   35.563   3.8293  ?   ?       ?      ? 
1 1 1    8   32    6 o   12.146   4.3563   59.650   59.706   59.650   59.706   0.0000   0.0000   12.146   4.3563  ?   ?       ?      ? 
1 1 1    8   32    7 o   20.359   5.1522  203.404   93.217   0.0000   0.0000  203.404   93.217  ?   ?    20.359   5.1522      ?      ? 
1 1 1    8   32    8 o   13.237   4.9672   66.300   79.033   0.0000   0.0000   66.300   79.033  ?   ?    13.237   4.9672      ?      ? 
1 1 1    8   32    9 o   25.911   2.2982  277.836   41.191  262.012   45.167  356.024  100.402   24.144   2.1069   27.679   4.0852 -3.535179 4.596478 
1 1 1    8   32   10 o   53.557   2.5566  1362.41  107.177  1416.69  126.615  1225.19  201.302   55.979   2.5473   51.135   4.4335 4.844162 5.113153 
1 1 1    8   32   11 o   54.002   2.7104  1427.66  114.801  1544.97  137.634  1159.41  208.118   58.421   2.6532   49.583   4.7271 8.837769 5.420773 
1 1 1    8   32   12 o   8.2778   2.5690  -3.9063   33.808   11.572   38.648 -54.3522   69.772   8.1444   3.3413   8.4113   3.9032 -0.2669954 5.137990 
1 1 1    8   32   13 o   14.391   3.0790   95.924   49.871  158.846   64.528   2.5934   78.590   18.118   4.1059   10.663   4.5893 7.455327 6.157907 
1 1 1    8   32   14 o   12.692   3.3621   60.996   51.830   79.155   70.104   39.103   76.974   13.474   4.7319   11.910   4.7774 1.564329 6.724196 
1 1 1    8   32   15 o   10.352   3.0451   14.402   47.309   38.294   62.956 -16.5936   71.706   11.121   4.3657   9.5826   4.2464 1.538344 6.090211 
1 1 1    8   32   16 o   19.263   4.5251  182.388   76.082  182.388   76.082   0.0000   0.0000   19.263   4.5251  ?   ?       ?      ? 
1 1 1    8   33    0 o   44.513   4.1756  923.529  161.705   0.0000   0.0000  923.529  161.705   44.513   4.1756   44.513   4.1756 -0.000000 0.000000 
1 1 1    8   33    1 o   27.405   3.2684  361.588   76.518  430.795  107.991  291.808  108.437   30.471   3.9913   24.339   5.1767 6.132238 6.536714 
1 1 1    8   33    2 o   11.822   3.1828   32.688   51.474   94.250   71.345 -34.1501   74.339   14.356   4.7806   9.2888   4.2032 5.067114 6.365620 
1 1 1    8   33    4 o   12.608   4.7651   58.492   73.014   58.492   73.014   0.0000   0.0000   12.608   4.7651  ?   ?       ?      ? 
1 1 1    8   33    5 o   50.852   2.9166  1202.57  131.680  1215.42  185.440  1189.51  187.017   51.150   4.0830   50.555   4.1661 0.5942421 5.833252 
1 1 1    8   33    6 o   31.231   2.9855  454.749   82.730  454.995  114.860  454.484  119.260   31.270   4.1367   31.193   4.3058 0.7721901E-01 5.970999 
1 1 1    8   33    7 o   52.716   2.9565  1301.81  137.433  1461.81  193.631  1139.37  195.096   56.171   3.8822   49.262   4.4601 6.908089 5.913078 
1 1 1    8   33    8 f   34.512   2.4349  559.958   60.757  569.711   68.817  525.482  129.380   35.567   2.1790   33.456   4.3552 2.111095 4.869871 
1 1 1    8   33    9 o   40.201   2.3426  706.491   78.216  647.152   93.554  844.275  142.558   37.724   2.7929   42.679   3.7618 -4.954487 4.685238 
1 1 1    8   33   10 o   26.319   4.9425  339.318  111.264   0.0000   0.0000  339.318  111.264  ?   ?    26.319   4.9425      ?      ? 
1 1 1    8   33   11 o   47.452   4.2314  1056.12  178.291   0.0000   0.0000  1056.12  178.291  ?   ?    47.452   4.2314      ?      ? 
1 1 1    8   33   12 o   14.005   3.5363   82.569   58.407  120.050   76.608   30.540   90.260   15.769   4.9286   12.241   5.0724 3.528439 7.072505 
1 1 1    8   33   13 o   10.726   3.0719   4.9406   49.755 -54.9641   68.236   72.950   72.706   8.2466   3.8379   13.205   4.7975 -4.958369 6.143733 
1 1 1    8   34    1 o   28.401   4.4183  379.850  111.421  379.850  111.421   0.0000   0.0000   28.401   4.4183  ?   ?       ?      ? 
1 1 1    8   34    2 o   25.585   4.8414  319.939  105.958   0.0000   0.0000  319.939  105.958  ?   ?    25.585   4.8414      ?      ? 
1 1 1    8   34    3 o   33.924   2.9911  540.682   89.812  580.804  126.024  499.276  128.026   35.292   4.0216   32.556   4.4288 2.736176 5.982247 
1 1 1    8   34    4 o   48.749   2.9407  1112.10  127.207  1061.18  178.919  1164.15  180.894   47.574   4.2355   49.924   4.0807 -2.349941 5.881439 
1 1 1    8   34    5 o   52.433   2.9702  1289.12  138.199  1331.64  194.755  1245.99  196.138   53.364   4.1101   51.503   4.2888 1.860336 5.940326 
1 1 1    8   34    6 o   9.5391   2.9476  -8.8711   47.729   8.8567   64.217 -30.7515   71.342   9.9427   4.2094   9.1355   4.1272 0.8072252 5.895131 
1 1 1    8   34    7 o   29.139   3.0849  401.388   79.621  417.524  110.491  383.957  114.838   29.823   4.1724   28.455   4.5450 1.367571 6.169823 
1 1 1    8   34    8 o   40.457   2.9667  769.597  106.566  776.252  151.759  763.124  149.676   40.623   4.2072   40.291   4.1837 0.3323517 5.933318 
1 1 1    8   34    9 o   42.832   2.9624  864.353  111.933  984.071  159.787  749.000  156.847   45.899   3.9206   39.765   4.4421 6.134064 5.924824 
1 1 1    9    0    1 o  619.372   18.286 171980.30 10036.95 171980.30 10036.95   0.0000   0.0000  619.372   18.286  619.372   18.286 -0.000000 0.000000 
1 1 1    9    0    2 o  110.007   5.0364  5409.32  489.608   0.0000   0.0000  5409.32  489.608  110.007   5.0364  110.007   5.0364 -0.000000 0.000000 
1 1 1    9    0    3 o   96.434   3.2103  4162.55  273.037  4429.61  385.941  3894.97  386.323   99.578   4.3842   93.291   4.6907 -0.000000 0.000000 
1 1 1    9    0    4 o  231.938   9.8740 24061.54  2025.15   0.0000   0.0000 24061.54  2025.15  231.938   9.8740  231.938   9.8740 -0.000000 0.000000 
1 1 1    9    0    5 o  323.262   9.6662 46869.20  2758.93 43935.61  3901.65 49802.97  3901.77  312.986   14.104  333.538   13.222 -0.000000 0.000000 
1 1 1    9    0    6 o  382.458   9.9578 66029.35  3161.61 67109.45  3872.35 63869.79  5475.52  387.773   11.268  377.142   16.421 -0.000000 0.000000 
1 1 1    9    0    7 o  596.672   25.225 161219.50 13310.26   0.0000   0.0000 161219.50 13310.26  596.672   25.225  596.672   25.225 -0.000000 0.000000 
1 1 1    9    0    8 o  588.094   24.904 156850.59 12951.68 156850.59 12951.68   0.0000   0.0000  588.094   24.904  588.094   24.904 -0.000000 0.000000 
1 1 1    9    0    9 o   35.569   2.7113  571.543   84.488  571.543   84.488   0.0000   0.0000   35.569   2.7113   35.569   2.7113 -0.000000 0.000000 
1 1 1    9    0   10 o   88.388   4.2629  3494.41  332.797   0.0000   0.0000  3494.41  332.797   88.388   4.2629   88.388   4.2629 -0.000000 0.000000 
1 1 1    9    0   11 o  424.228   17.898 81036.07  6714.58   0.0000   0.0000 81036.07  6714.58  424.228   17.898  424.228   17.898 -0.000000 0.000000 
1 1 1    9    0   12 o  361.660   15.302 58882.39  4894.12 58882.39  4894.12   0.0000   0.0000  361.660   15.302  361.660   15.302 -0.000000 0.000000 
1 1 1    9    0   13 o   91.283   3.1019  3727.78  250.071  3797.61  354.809  3658.86  352.509   92.142   4.3589   90.423   4.4144 -0.000000 0.000000 
1 1 1    9    0   14 o  296.880   12.603 39630.68  3308.72   0.0000   0.0000 39630.68  3308.72  296.880   12.603  296.880   12.603 -0.000000 0.000000 
1 1 1    9    0   16 o   59.951   2.3892  1611.15  126.093  1723.34  180.535  1504.30  176.190   62.021   3.2995   57.882   3.4563 -0.000000 0.000000 
1 1 1    9    0   17 f   82.548   2.9035  3051.02  211.406  3232.44  301.620  2875.83  296.397   84.993   4.0171   80.103   4.1934 -0.000000 0.000000 
1 1 1    9    0   18 o   72.901   2.7224  2390.94  174.343  2179.16  249.162  2594.10  244.034   69.661   4.0597   76.141   3.6283 -0.000000 0.000000 
1 1 1    9    0   19 o   66.697   2.2888  2048.48  127.104  2185.44  158.947  1805.57  211.682   70.000   2.5650   63.395   3.7915 -0.000000 0.000000 
1 1 1    9    0   20 o  131.591   3.7132  8012.53  402.508  8566.80  497.647  6963.98  684.476  138.626   4.0507  124.555   6.2243 -0.000000 0.000000 
1 1 1    9    0   21 o  154.886   7.0795 10772.83  969.016 10772.83  969.016   0.0000   0.0000  154.886   7.0795  154.886   7.0795 -0.000000 0.000000 
1 1 1    9    0   22 o   67.559   2.7150  2037.84  162.270  2037.84  162.270   0.0000   0.0000   67.559   2.7150   67.559   2.7150 -0.000000 0.000000 
1 1 1    9    0   23 o   76.142   2.8983  2587.54  195.311  2587.54  195.311   0.0000   0.0000   76.142   2.8983   76.142   2.8983 -0.000000 0.000000 
1 1 1    9    0   24 o   36.832   1.8385  605.600   58.246  582.472   74.636  641.628   93.151   35.979   2.3595   37.685   2.8201 -0.000000 0.000000 
1 1 1    9    0   25 o   18.464   2.2487  159.228   31.781  111.822   41.188  228.989   49.964   14.679   3.6518   22.248   2.6251 -0.000000 0.000000 
1 1 1    9    0   26 o   57.593   2.0943  1445.35  103.966  1309.68  131.187  1674.44  170.474   54.070   2.7486   61.117   3.1606 -0.000000 0.000000 
1 1 1    9    0   27 o  177.165   7.8036 14198.24  1222.19   0.0000   0.0000 14198.24  1222.19  177.165   7.8036  177.165   7.8036 -0.000000 0.000000 
1 1 1    9    0   28 o  135.574   4.4003  8292.70  527.018  8362.76  756.010  8226.46  735.063  136.112   6.2858  135.036   6.1596 -0.000000 0.000000 
1 1 1    9    0   29 o   30.927   1.6137  431.369   43.707  406.065   60.389  459.207   63.340   29.956   2.3016   31.897   2.2625 -0.000000 0.000000 
1 1 1    9    0   30 o  127.209   3.6171  7324.40  385.311  7393.71  475.632  7192.05  657.206  128.406   4.1816  126.012   5.9031 -0.000000 0.000000 
1 1 1    9    0   31 o  166.522   5.2881 12504.94  780.122 12504.94  780.122   0.0000   0.0000  166.522   5.2881  166.522   5.2881 -0.000000 0.000000 
1 1 1    9    0   32 o   37.879   1.9265  657.560   61.574  682.594   78.217  616.765   99.847   38.962   2.2787   36.797   3.1068 -0.000000 0.000000 
1 1 1    9    0   33 o   7.2288   3.5260   34.340   26.678   34.340   26.678   0.0000   0.0000   7.2288   3.5260   7.2288   3.5260 -0.000000 0.000000 
1 1 1    9    0   34 o   26.379   2.3013  316.863   52.958  316.863   52.958   0.0000   0.0000   26.379   2.3013   26.379   2.3013 -0.000000 0.000000 
1 1 1    9    0   35 o   16.189   2.6390  154.761   30.774  200.750   39.482   83.570   49.123   20.894   2.1826   11.484   4.8056 -0.000000 0.000000 
1 1 1    9    0   36 o   21.306   2.0868  206.124   36.469  177.972   46.028  253.607   59.776   19.364   2.8603   23.249   3.0394 -0.000000 0.000000 
1 1 1    9    0   37 o   47.133   2.3729  1011.78   98.032  969.514  139.611  1052.90  137.686   46.112   3.4543   48.153   3.2543 -0.000000 0.000000 
1 1 1    9    0   38 o   73.878   4.0664  2486.59  264.909   0.0000   0.0000  2486.59  264.909   73.878   4.0664   73.878   4.0664 -0.000000 0.000000 
1 1 1    9    0   39 f   58.320   2.7425  1572.46  139.296  1447.03  205.087  1679.88  189.789   55.963   4.1808   60.676   3.5504 -0.000000 0.000000 
1 1 1    9    0   40 o   48.746   2.6526  1097.20  111.912  1086.26  170.962  1105.40  148.037   48.382   4.0445   49.110   3.4334 -0.000000 0.000000 
1 1 1    9    0   41 o   12.283   3.7287   96.459   40.359  104.537   68.884   92.236   49.802   12.447   5.7053   12.118   4.8023 -0.000000 0.000000 
1 1 1    9    1    0 o   97.418   3.2540  4257.40  278.604  4733.41  393.877  3780.76  394.136  102.963   4.3256   91.874   4.8625 -0.000000 0.000000 
1 1 1    9    1    1 o   73.333   1.6479  2355.18  105.714  2209.69  136.475  2573.41  167.150   70.541   2.1788   76.124   2.4729 -5.582298 3.295815 
1 1 1    9    1    2 o  413.362   10.610 76664.16  3667.67 76354.34  6353.05 76819.02  4491.79  412.070   17.363  414.654   12.200 -2.584076 21.22048 
1 1 1    9    1    3 o  211.349   5.4792 19861.08  969.775 19943.89  1679.86 19819.69  1187.67  211.591   8.9411  211.107   6.3359 0.4833679 10.95840 
1 1 1    9    1    4 o  503.269   15.075 114804.50  6715.88 104662.20  9497.87 124946.10  9497.52  480.573   22.258  525.964   20.336 -45.39093 30.14906 
1 1 1    9    1    5 o  120.320   2.5062  6518.94  260.236  6030.10  411.743  6844.11  335.814  116.504   3.9802  124.136   3.0466 -7.631676 5.012340 
1 1 1    9    1    6 o  308.085   6.4609 42305.66  1766.56 40777.89  2498.60 43832.69  2498.00  302.501   9.3022  313.668   8.9689 -11.16702 12.92171 
1 1 1    9    1    7 o  165.976   4.4430 12357.83  614.391 11947.40  1064.72 12562.72  752.271  163.837   7.3188  168.114   5.0395 -4.277313 8.886004 
1 1 1    9    1    8 o  379.804   9.7361 64580.95  3096.20 65003.28  5363.74 64369.90  3791.71  380.107   15.892  379.501   11.252 0.6059875 19.47215 
1 1 1    9    1    9 o  167.465   5.1397 12535.67  759.617 14145.56  1075.48 10933.06  1073.05  178.267   6.7943  156.664   7.7137 21.60286 10.27932 
1 1 1    9    1   10 o  194.176   4.1378 16771.84  713.402 16949.63  1009.39 16594.38  1008.42  195.206   5.8234  193.146   5.8799 2.060074 8.275615 
1 1 1    9    1   11 o  280.157   7.4180 35678.03  1722.97 36870.59  2110.50 33294.96  2983.41  287.627   8.2636  272.686   12.321 14.94028 14.83600 
1 1 1    9    1   12 o  295.142   12.485 39135.36  3271.82 39135.36  3271.82   0.0000   0.0000  295.142   12.485  ?   ?       ?      ? 
1 1 1    9    1   13 o  329.898   8.5899 49169.64  2364.46 49676.73  2896.20 48156.18  4094.42  333.168   9.7899  326.629   14.117 6.539154 17.17970 
1 1 1    9    1   14 o  110.883   3.5847  5479.63  352.211  5079.38  498.402  5878.91  497.800  106.822   5.2545  114.943   4.8774 -8.120956 7.169299 
1 1 1    9    1   15 o  119.264   3.8059  6340.03  402.604  6004.15  569.692  6675.15  569.045  116.096   5.5264  122.432   5.2344 -6.336647 7.611790 
1 1 1    9    1   16 o  130.070   3.5758  7578.02  388.272  7665.89  475.717  7402.69  671.990  131.274   4.0812  128.866   5.8727 2.408188 7.151579 
1 1 1    9    1   17 o  107.061   3.0552  5151.22  273.192  5248.65  335.533  4959.61  470.550  108.630   3.4786  105.491   5.0235 3.138214 6.110300 
1 1 1    9    1   18 o  114.964   3.1447  5801.47  304.978  6156.54  527.185  5622.87  373.894  117.516   5.0522  112.411   3.7459 5.104881 6.289383 
1 1 1    9    1   19 o  106.185   2.3199  5008.79  213.870  4984.52  274.676  5046.17  340.834  105.879   2.9216  106.490   3.6045 -0.6113281 4.639885 
1 1 1    9    1   20 o  203.123   6.2649 18452.39  1129.95 18452.39  1129.95   0.0000   0.0000  203.123   6.2649  ?   ?       ?      ? 
1 1 1    9    1   21 o   86.248   2.2023  3309.54  168.618  3403.91  239.030  3216.06  237.898   87.474   3.0774   85.022   3.1512 2.452026 4.404613 
1 1 1    9    1   22 o   38.477   2.0764  679.814   64.385  606.835  115.911  712.378   77.428   36.919   3.5358   40.036   2.1780 -3.116669 4.152822 
1 1 1    9    1   23 o  135.794   3.4852  7735.09  401.609  9951.83  705.967  6674.46  488.325  149.250   5.3270  122.338   4.4953 26.91183 6.970322 
1 1 1    9    1   24 o  104.128   2.1303  4735.60  193.942  5318.82  308.312  4353.71  249.485  109.323   3.1761   98.932   2.8400 10.39079 4.260673 
1 1 1    9    1   25 o   66.912   1.5333  1990.07   91.086  2041.80  129.661  1939.68  127.986   67.770   2.1547   66.053   2.1822 1.717590 3.066669 
1 1 1    9    1   26 o  113.186   3.3051  5875.55  278.256  5463.61  572.273  6003.09  318.433  110.282   5.8440  116.089   3.0892 -5.807098 6.610259 
1 1 1    9    1   27 f  103.198   3.0406  4776.00  264.992  4797.38  328.069  4735.87  449.484  103.661   3.5642  102.735   4.9273 0.9262848 6.081298 
1 1 1    9    1   28 o   34.342   1.4852  524.742   45.260  550.248   64.490  499.986   63.535   35.165   2.0654   33.518   2.1348 1.647102 2.970336 
1 1 1    9    1   29 f  110.679   2.1560  5470.95  211.876  5448.37  300.609  5493.24  298.675  110.448   3.0652  110.909   3.0328 -0.4607925 4.312009 
1 1 1    9    1   30 o   23.575   1.2208  248.007   25.483  233.805   36.704  261.224   35.408   22.919   1.8036   24.231   1.6457 -1.311844 2.441570 
1 1 1    9    1   31 o   34.817   1.2490  541.151   38.509  505.460   55.145  575.122   53.799   33.689   1.8434   35.945   1.6856 -2.255760 2.497904 
1 1 1    9    1   32 o   46.571   1.3470  972.682   55.272  843.880   78.814  1097.33   77.535   43.505   2.0402   49.637   1.7592 -6.131924 2.693928 
1 1 1    9    1   33 o   26.561   1.3896  310.761   32.343  292.656   41.959  337.268   50.769   25.626   1.8440   27.496   2.0795 -1.869841 2.779290 
1 1 1    9    1   34 o   35.998   4.5334  589.386  144.904   0.0000   0.0000  589.386  144.904  ?   ?    35.998   4.5334      ?      ? 
1 1 1    9    1   35 o   54.565   1.5891  1331.33   75.204  1334.08  119.999  1329.55   96.506   54.568   2.4766   54.563   1.9919 0.5344391E-02 3.178267 
1 1 1    9    1   36 o   66.441   1.8082  2011.11  103.338  1845.82  164.339  2119.21  132.901   64.053   2.8895   68.829   2.1745 -4.776604 3.616301 
1 1 1    9    1   37 o   40.473   1.4150  729.460   49.295  744.391   80.612  720.542   62.302   40.769   2.2268   40.178   1.7464 0.5910873 2.829931 
1 1 1    9    1   38 o   20.407   1.6476  187.114   29.808  174.506   41.991  199.922   42.322   19.706   2.3997   21.107   2.2581 -1.400776 3.295134 
1 1 1    9    1   39 o   42.095   1.6920  801.611   62.903  776.183   93.060  823.003   85.355   41.440   2.5291   42.751   2.2485 -1.311069 3.384084 
1 1 1    9    1   40 o   55.073   1.7996  1371.46   87.939  1307.78  121.769  1440.86  127.132   53.736   2.5520   56.410   2.5381 -2.673988 3.599284 
1 1 1    9    1   41 o   57.201   1.5011  1474.34   76.231  1510.27  108.434  1439.23  107.192   57.896   2.1093   56.507   2.1364 1.388832 3.002186 
1 1 1    9    2    0 o  266.346   6.8667 31599.34  1527.71 31429.76  1871.28 31938.26  2645.44  265.534   7.9527  267.158   11.196 -0.000000 0.000000 
1 1 1    9    2    1 o  297.071   7.2005 39388.92  1643.41 39424.67  1897.73 39281.71  3286.32  297.668   7.1799  296.474   12.484 1.193939 14.40106 
1 1 1    9    2    2 o  135.587   2.9795  8168.22  358.696  8098.41  507.483  8237.91  507.062  135.008   4.2333  136.166   4.1938 -1.158768 5.958906 
1 1 1    9    2    3 o  244.538   6.3771 26818.32  1300.65 26112.37  2253.08 27171.17  1592.86  241.962   10.487  247.114   7.2593 -5.152298 12.75428 
1 1 1    9    2    4 f  441.884   11.043 86155.20  4114.39 92083.09  7127.46 83192.65  5038.68  452.450   17.741  431.318   13.156 21.13214 22.08693 
1 1 1    9    2    5 o  320.860   6.7094 45900.37  1910.29 47833.48  2702.14 43968.90  2700.99  327.642   9.2880  314.078   9.6850 13.56390 13.41889 
1 1 1    9    2    6 o  257.478   6.3363 29762.29  1248.48 29088.17  2498.89 29986.53  1441.25  255.290   11.024  259.667   6.2508 -4.376663 12.67264 
1 1 1    9    2    7 o  228.107   5.7424 22752.90  1105.09 24515.56  1916.21 21874.50  1352.70  234.501   9.2026  221.712   6.8711 12.78847 11.48481 
1 1 1    9    2    8 o  298.957   7.7096 40009.92  1926.18 39714.26  3338.99 40157.39  2358.11  297.801   12.627  300.113   8.8490 -2.312317 15.41911 
1 1 1    9    2    9 o  298.618   8.8888 39943.25  2356.82 40411.75  3335.38 39476.05  3330.73  300.381   12.505  296.856   12.636 3.525177 17.77769 
1 1 1    9    2   10 o  308.875   7.4580 42486.59  2045.47   0.0000   0.0000 42486.59  2045.47  ?   ?   308.875   7.4580      ?      ? 
1 1 1    9    2   11 o  294.048   7.7193 39079.73  1887.36 37411.38  3272.57 39911.17  2310.27  288.924   12.756  299.171   8.6968 -10.24622 15.43870 
1 1 1    9    2   12 o  197.430   5.1946 17395.64  858.545 17428.63  1052.23 17329.93  1484.97  197.851   5.9895  197.008   8.4888 0.8423157 10.38914 
1 1 1    9    2   13 o  130.732   3.5838  7654.12  390.876  7457.54  676.958  7752.44  478.744  129.415   5.8910  132.049   4.0830 -2.634003 7.167647 
1 1 1    9    2   14 o  187.191   5.6944 15665.95  945.489 14839.04  1337.12 16492.86  1337.13  182.216   8.2641  192.166   7.8363 -9.949829 11.38874 
1 1 1    9    2   15 o  354.710   9.5526 58246.68  2798.89 60669.02  3428.88 53410.04  4845.15  367.403   10.510  342.017   15.954 25.38693 19.10515 
1 1 1    9    2   16 o  399.499   10.541 73247.58  3507.23 74249.53  4296.15 71245.59  6072.75  405.492   11.932  393.506   17.380 11.98560 21.08162 
1 1 1    9    2   17 o  145.322   3.1947  9408.90  411.936  9846.56  583.800  8974.91  581.340  148.699   4.4215  141.946   4.6124 6.753021 6.389340 
1 1 1    9    2   18 o  215.533   5.6581 20838.07  1021.27 20836.78  1251.94 20840.65  1765.68  215.893   6.5307  215.173   9.2414 0.7204590 11.31610 
1 1 1    9    2   19 o  100.022   2.4021  4457.83  212.991  4278.63  305.933  4626.37  296.708   98.062   3.5135  101.983   3.2765 -3.921631 4.804219 
1 1 1    9    2   20 o  168.095   4.0888 12294.91  537.879 11944.05  622.881 13323.72  1066.61  163.738   4.2842  172.451   6.9655 -8.712158 8.177594 
1 1 1    9    2   21 o  246.697   6.0764 27172.14  1158.85 26891.25  1339.59 28007.48  2310.15  245.120   6.1547  248.273   10.479 -3.152267 12.15290 
1 1 1    9    2   22 o  181.530   4.7542 14799.33  723.790 14840.57  889.198 14718.34  1246.00  182.210   5.4959  180.851   7.7591 1.359207 9.508368 
1 1 1    9    2   23 o   94.997   2.7622  3935.95  224.343  3726.02  278.330  4325.28  379.041   91.493   3.4260   98.501   4.3337 -7.007545 5.524380 
1 1 1    9    2   24 o   94.490   2.8160  4029.97  225.087  4155.02  281.142  3806.70  375.658   96.616   3.2771   92.364   4.5804 4.251991 5.632048 
1 1 1    9    2   25 o  249.025   4.8371 27873.60  1049.47 27741.60  1357.91 28069.39  1653.81  248.613   6.1512  249.438   7.4668 -0.8256226 9.674251 
1 1 1    9    2   26 o   38.297   1.6728  634.207   53.206  703.513   95.821  603.313   63.974   39.755   2.7144   36.838   1.9558 2.916885 3.345614 
1 1 1    9    2   27 o  136.357   3.1230  8326.96  378.094  8484.64  537.861  8172.93  531.605  137.637   4.4010  135.077   4.4322 2.560364 6.246070 
1 1 1    9    2   28 o  127.111   2.8991  7237.43  327.197  7328.85  463.490  7146.61  461.966  127.916   4.0806  126.305   4.1191 1.610901 5.798167 
1 1 1    9    2   29 o   70.047   1.7774  2198.45  108.360  2245.66  140.828  2129.93  169.655   71.004   2.2337   69.090   2.7654 1.913857 3.554851 
1 1 1    9    2   30 o   22.659   1.2223  230.483   24.367  200.152   35.104  258.687   33.851   21.203   1.8645   24.114   1.5809 -2.911270 2.444553 
1 1 1    9    2   31 f   18.267   1.3462  147.591   20.158  151.371   36.546  145.938   24.166   18.422   2.2341   18.112   1.5027 0.3109131 2.692466 
1 1 1    9    2   32 o   93.876   2.3415  3961.97  194.801  3680.85  275.457  4243.22  275.523   90.503   3.4277   97.249   3.1907 -6.746262 4.682956 
1 1 1    9    2   33 o   25.369   1.3931  283.981   31.205  258.534   41.541  316.935   47.273   24.080   1.9428   26.658   1.9971 -2.578201 2.786175 
1 1 1    9    2   34 o   28.493   1.4860  368.805   35.308  343.038   60.406  382.176   43.515   27.696   2.4563   29.290   1.6731 -1.593943 2.971966 
1 1 1    9    2   35 o   38.621   1.4497  647.761   48.262  742.577   80.417  594.388   60.335   40.747   2.2226   36.495   1.8619 4.251770 2.899426 
1 1 1    9    2   36 o   45.961   1.4768  935.169   59.187  992.416   94.120  897.722   76.123   47.087   2.2511   44.835   1.9121 2.251995 2.953602 
1 1 1    9    2   37 o   24.775   1.3495  269.617   27.850  287.721   49.438  261.202   33.707   25.348   2.1965   24.202   1.5685 1.145458 2.699051 
1 1 1    9    2   38 o   21.436   1.2989  204.814   24.516  210.633   37.389  200.425   32.471   21.694   1.9410   21.179   1.7267 0.5144577 2.597847 
1 1 1    9    2   39 o   22.277   1.5171  222.001   29.928  205.418   40.612  241.708   44.273   21.372   2.1400   23.182   2.1508 -1.809614 3.034110 
1 1 1    9    2   40 o   4.0310   1.3489 -13.5267   9.9535 -13.0763   11.153 -15.2890   22.063   3.1684   1.4987   4.8936   2.2432 -1.725242 2.697769 
1 1 1    9    2   41 o   42.533   2.0424  774.952   64.953  734.505   73.278  923.227  140.303   40.392   2.0431   44.673   3.5370 -4.280567 4.084722 
1 1 1    9    3    0 o  108.174   3.5170  5233.27  335.871  5501.04  475.833  4967.37  474.156  110.969   4.8502  105.379   5.0945 -0.000000 0.000000 
1 1 1    9    3    1 o   68.672   1.7711  2099.10  107.640  1904.30  152.351  2293.26  152.100   65.483   2.6202   71.862   2.3837 -6.378845 3.542228 
1 1 1    9    3    2 o  272.687   5.7181 33103.47  1384.51 33280.53  1958.35 32926.54  1957.63  273.418   8.0664  271.956   8.1067 1.461700 11.43617 
1 1 1    9    3    3 o  430.275   18.061 83317.61  6900.27   0.0000   0.0000 83317.61  6900.27  ?   ?   430.275   18.061      ?      ? 
1 1 1    9    3    4 o  394.591   7.5530 69679.38  2588.18 68382.26  4093.09 70543.55  3340.89  391.318   11.780  397.865   9.4567 -6.546692 15.10604 
1 1 1    9    3    5 o  170.783   3.3433 12949.91  496.729 13020.81  786.536 12902.87  640.658  171.156   5.1754  170.411   4.2339 0.7444305 6.686604 
1 1 1    9    3    6 o  184.367   4.5417 15075.78  643.328 15208.01  1290.69 15032.07  742.079  184.815   7.8650  183.918   4.5440 0.8970795 9.083313 
1 1 1    9    3    7 o  267.765   7.9485 31935.97  1889.83   0.0000   0.0000 31935.97  1889.83  ?   ?   267.765   7.9485      ?      ? 
1 1 1    9    3    8 o  221.680   6.6445 21926.76  1307.56 22548.88  1852.38 21308.95  1845.96  224.827   9.2789  218.532   9.5131 6.295425 13.28898 
1 1 1    9    3    9 o  424.074   11.547 83509.56  4023.19 74165.86  6972.89 88172.33  4925.78  404.451   19.416  443.697   12.503 -39.24600 23.09329 
1 1 1    9    3   10 o  164.170   3.2417 11969.43  462.810 12029.69  733.535 11929.58  596.528  164.494   5.0221  163.846   4.1002 0.6483612 6.483315 
1 1 1    9    3   11 o  391.618   8.2028 68675.27  2851.82 67120.63  4034.39 70227.92  4031.78  387.149   11.736  396.087   11.464 -8.938019 16.40562 
1 1 1    9    3   12 o  272.319   5.2153 33084.36  1234.88 33011.69  1954.33 33132.65  1593.23  271.945   8.0934  272.692   6.5799 -0.7474365 10.43067 
1 1 1    9    3   13 o  278.706   8.2919 34690.66  2052.04   0.0000   0.0000 34690.66  2052.04  ?   ?   278.706   8.2919      ?      ? 
1 1 1    9    3   14 o  225.735   5.8460 22696.31  1106.46 23030.67  1916.09 22529.04  1355.25  226.727   9.5176  224.743   6.7912 1.983353 11.69209 
1 1 1    9    3   15 o  125.790   3.3430  6872.25  354.181  7574.89  619.239  6530.63  431.781  130.408   5.3477  121.172   4.0131 9.236191 6.686008 
1 1 1    9    3   16 o  131.271   3.5286  7570.18  391.125  7348.04  480.161  8008.22  674.278  128.507   4.2080  134.035   5.6655 -5.528015 7.057243 
1 1 1    9    3   17 o   80.132   2.0541  2854.41  146.147  2834.66  205.316  2874.70  208.077   79.852   2.8957   80.413   2.9142 -0.5613251 4.108215 
1 1 1    9    3   18 o   54.258   1.9492  1262.26   91.385  1509.66  151.943  1122.04  114.387   58.271   2.9366   50.245   2.5639 8.026192 3.898334 
1 1 1    9    3   19 o  194.830   5.2587 17033.16  853.708 17054.79  1041.76 16988.93  1489.65  195.356   6.0056  194.304   8.6341 1.051727 10.51735 
1 1 1    9    3   20 o   38.380   1.1971  654.165   40.749  697.481   58.208  612.535   57.064   39.626   1.6543   37.133   1.7307 2.492226 2.394166 
1 1 1    9    3   21 o   61.045   1.6819  1668.13   88.902  1711.72  114.560  1602.13  140.957   62.063   2.0788   60.026   2.6446 2.036995 3.363819 
1 1 1    9    3   22 o  170.257   3.3946 12956.52  502.576 13031.96  649.283 12843.75  793.800  170.969   4.2769  169.545   5.2728 1.423386 6.789288 
1 1 1    9    3   23 f   27.652   2.4079  422.201   38.009  247.420   90.978  459.159   41.835   23.153   4.5875   32.152   1.4654 -8.998709 4.815896 
1 1 1    9    3   24 o  211.585   4.1019 19842.79  756.699 21073.98  1204.03 19039.03  972.831  216.812   6.2541  206.358   5.3092 10.45445 8.203794 
1 1 1    9    3   25 o   71.483   2.7091  2413.85  157.140  2670.22  193.479  1917.00  269.350   77.462   2.8129   65.504   4.6309 11.95849 5.418278 
1 1 1    9    3   26 o  117.536   2.7367  6168.73  285.475  6083.00  408.425  6250.61  399.178  116.725   3.9406  118.346   3.7986 -1.620590 5.473394 
1 1 1    9    3   27 o  108.851   2.3280  5277.95  220.315  5336.46  349.882  5239.51  283.599  109.294   3.6053  108.409   2.9462 0.8855438 4.655954 
1 1 1    9    3   28 f   49.585   1.9760  1103.08   82.909  1119.61  103.141  1072.90  139.378   50.145   2.3164   49.024   3.2019 1.121334 3.951910 
1 1 1    9    3   29 o   24.027   2.3882  272.620   47.435  208.548   72.270  321.112   62.873   21.224   3.9811   26.830   2.6391 -5.606552 4.776410 
1 1 1    9    3   30 o   77.536   2.0986  2696.63  143.965  2562.22  209.260  2817.42  198.371   75.668   3.1145   79.404   2.8135 -3.736450 4.197134 
1 1 1    9    3   31 o   61.495   1.6540  1681.38   89.251  1648.88  117.043  1726.54  137.961   60.809   2.1677   62.180   2.4987 -1.371178 3.307932 
1 1 1    9    3   32 o   24.524   1.3741  268.040   29.738  267.600   39.892  268.590   44.616   24.507   1.8332   24.542   2.0474 -0.3450584E-01 2.748178 
1 1 1    9    3   33 o   18.938   1.4971  162.789   24.652  177.232   32.685  143.734   37.544   19.941   1.8460   17.936   2.3574 2.005156 2.994178 
1 1 1    9    3   34 o   38.337   1.2941  655.316   43.890  654.023   64.877  656.407   59.599   38.295   1.9079   38.379   1.7489 -0.8343506E-01 2.588194 
1 1 1    9    3   35 o   62.751   1.7765  1785.47   94.757  1690.92  156.501  1840.20  119.062   61.333   2.8737   64.170   2.0896 -2.836590 3.553074 
1 1 1    9    3   36 o  141.151   2.9373  9062.40  360.674  9262.46  572.599  8930.81  464.378  142.061   4.5393  140.241   3.7292 1.819916 5.874694 
1 1 1    9    3   37 o   53.428   1.4440  1276.81   68.433  1281.59   99.121  1272.45   94.595   53.515   2.0860   53.341   1.9972 0.1735153 2.887912 
1 1 1    9    3   38 o   29.302   1.6759  386.652   42.860  381.980   66.838  389.916   55.856   29.117   2.5852   29.486   2.1334 -0.3698292 3.351790 
1 1 1    9    3   39 o   27.691   1.4922  344.278   36.633  337.549   50.233  351.922   53.538   27.409   2.0640   27.972   2.1556 -0.5624180 2.984368 
1 1 1    9    3   40 o   62.507   1.5572  1758.67   86.237  1927.30  124.229  1601.82  119.807   65.422   2.1385   59.592   2.2642 5.830200 3.114445 
1 1 1    9    3   41 o   23.024   2.3255  221.800   41.567  200.788   47.388  291.921   86.568   21.039   2.5366   25.008   3.8984 -3.969416 4.651048 
1 1 1    9    4    0 o  368.470   15.515 60899.26  5055.72   0.0000   0.0000 60899.26  5055.72  368.470   15.515  368.470   15.515 -0.000000 0.000000 
1 1 1    9    4    1 o  424.362   10.913 80803.94  3874.03 80914.38  4745.43 80583.26  6707.98  425.505   12.560  423.220   17.850 2.285828 21.82606 
1 1 1    9    4    2 o  148.321   3.9471  9714.40  492.224  9579.63  603.537  9982.10  850.620  146.826   4.6293  149.817   6.3942 -2.991470 7.894114 
1 1 1    9    4    3 o  232.329   5.7363 24186.44  1019.84 23723.06  2043.46 24340.13  1176.88  230.672   9.9767  233.986   5.6645 -3.313538 11.47259 
1 1 1    9    4    4 o  253.944   4.8237 28557.92  1067.77 29360.98  1689.14 28023.45  1378.03  256.858   7.4061  251.029   6.1823 5.828674 9.647310 
1 1 1    9    4    5 o  412.665   7.7075 75057.52  2781.15 81352.14  4398.44 70864.45  3589.87  426.748   11.608  398.581   10.143 28.16751 15.41497 
1 1 1    9    4    6 o  492.753   12.580 108111.50  5218.51 105169.20  6391.83 113993.50  9037.33  484.001   14.873  501.506   20.295 -17.50565 25.16087 
1 1 1    9    4    7 o  269.988   8.0748 32597.60  1935.51 32012.38  2740.45 33180.08  2734.02  267.551   11.535  272.426   11.302 -4.875336 16.14951 
1 1 1    9    4    8 o  173.302   7.4596 13375.90  1147.90   0.0000   0.0000 13375.90  1147.90  ?   ?   173.302   7.4596      ?      ? 
1 1 1    9    4    9 o  140.458   3.3082  8321.03  363.781  9726.60  733.466  7862.46  418.941  147.886   5.5856  133.030   3.5466 14.85594 6.616434 
1 1 1    9    4   10 o  225.184   5.4613 22429.66  946.463 22908.67  1899.35 22271.42  1091.65  226.585   9.4403  223.783   5.4938 2.802658 10.92253 
1 1 1    9    4   11 o  144.419   3.7260  9035.25  453.764 10045.90  792.736  8542.75  553.390  150.227   5.9429  138.610   4.4963 11.61679 7.452098 
1 1 1    9    4   12 o   94.690   2.8526  4108.08  222.107  3651.59  385.392  4335.10  271.781   90.604   4.7904   98.775   3.0987 -8.171143 5.705259 
1 1 1    9    4   13 o  178.132   7.6650 14163.14  1212.38   0.0000   0.0000 14163.14  1212.38  ?   ?   178.132   7.6650      ?      ? 
1 1 1    9    4   14 o  115.735   2.6137  5956.24  268.565  5898.97  381.789  6012.34  377.858  115.183   3.7329  116.288   3.6594 -1.104904 5.227421 
1 1 1    9    4   15 o   39.742   1.4226  699.521   50.101  764.536   72.872  641.242   68.994   41.488   1.9781   37.995   2.0450 3.492878 2.845186 
1 1 1    9    4   16 o  201.494   5.0165 18237.20  774.589 17974.21  1549.47 18324.82  894.363  200.168   8.7177  202.819   4.9662 -2.650879 10.03299 
1 1 1    9    4   17 o  187.182   3.4377 15410.39  541.950 16253.00  938.648 14989.03  663.763  190.865   5.5385  183.499   4.0737 7.366272 6.875329 
1 1 1    9    4   18 o   73.285   2.4410  2358.48  150.820  2486.17  260.670  2294.23  184.913   74.735   3.9281   71.835   2.8990 2.900558 4.882010 
1 1 1    9    4   19 f  181.230   3.6986 14991.89  574.629 16172.20  741.044 13211.85  910.042  190.518   4.3805  171.941   5.9607 18.57715 7.397198 
1 1 1    9    4   20 o  158.346   4.1207 11309.86  496.506 11410.70  571.938 11001.42  1000.28  160.064   4.0241  156.628   7.1923 3.436020 8.241491 
1 1 1    9    4   21 f  128.008   3.6189  7632.26  347.478  7934.36  401.030  6722.25  696.020  133.516   3.3827  122.500   6.3988 11.01581 7.237895 
1 1 1    9    4   22 o   38.643   1.2509  664.615   42.809  720.436   60.555  608.844   60.528   40.269   1.6935   37.017   1.8415 3.252163 2.501802 
1 1 1    9    4   23 o   80.479   2.9058  2880.81  207.651   0.0000   0.0000  2880.81  207.651  ?   ?    80.479   2.9058      ?      ? 
1 1 1    9    4   24 o  194.503   6.0185 17112.31  1039.42 17199.98  1476.17 17026.10  1463.83  194.991   8.5258  194.015   8.4971 0.9759979 12.03701 
1 1 1    9    4   25 f   6.5690   1.7666 -14.9992   16.693   38.647   28.840 -42.0255   20.470   9.4460   3.0329   3.6920   1.8127 5.754078 3.533290 
1 1 1    9    4   26 o   41.169   1.4844  753.235   54.243  724.708   75.705  783.331   77.759   40.368   2.1120   41.970   2.0865 -1.601845 2.968866 
1 1 1    9    4   27 o  126.281   2.6208  7082.48  286.539  7336.28  463.050  6924.98  364.766  128.012   4.0737  124.550   3.2983 3.462189 5.241535 
1 1 1    9    4   28 o  126.205   2.8586  7125.25  319.312  7946.53  460.712  6366.03  442.962  133.235   3.8943  119.176   4.1859 14.05963 5.717291 
1 1 1    9    4   29 o   45.823   1.5284  935.092   62.167  967.328   88.613  903.847   87.239   46.601   2.1415   45.044   2.1812 1.557804 3.056707 
1 1 1    9    4   30 o  104.494   2.2953  4878.32  210.010  4816.23  274.264  4966.33  326.523  103.766   2.9766  105.223   3.4948 -1.456696 4.590629 
1 1 1    9    4   31 o   42.346   1.4358  798.292   53.609  791.661   71.555  806.776   80.936   42.155   1.9117   42.537   2.1429 -0.3818398 2.871644 
1 1 1    9    4   32 o   23.791   1.3033  256.846   26.585  272.169   34.074  233.008   42.501   24.727   1.5519   22.855   2.0943 1.872389 2.606612 
1 1 1    9    4   33 o   77.271   1.8960  2655.99  125.948  2742.12  207.165  2605.48  158.631   78.181   2.9842   76.361   2.3395 1.819954 3.791965 
1 1 1    9    4   34 o   32.467   1.4387  467.036   41.271  437.591   55.121  504.604   62.262   31.316   1.9823   33.619   2.0857 -2.303392 2.877431 
1 1 1    9    4   35 o   38.063   1.8910  602.283   51.495  733.789  119.157  572.082   57.103   40.317   3.3285   35.809   1.7959 4.507957 3.782085 
1 1 1    9    4   36 f   70.729   1.8253  2251.48  112.827  2279.85  147.628  2211.63  174.951   71.338   2.3306   70.120   2.8099 1.217781 3.650612 
1 1 1    9    4   37 f   40.071   1.4866  711.006   52.451  662.335   69.002  777.620   80.725   38.477   2.0196   41.665   2.1820 -3.187927 2.973182 
1 1 1    9    4   38 o   39.394   1.6747  678.150   57.626  876.865   89.861  539.350   75.102   44.173   2.2910   34.615   2.4434 9.557823 3.349488 
1 1 1    9    4   39 o   33.086   1.7754  472.112   48.487  437.075   57.744  555.875   89.284   31.188   2.0851   34.984   2.8742 -3.796120 3.550895 
1 1 1    9    4   40 o   37.441   1.9659  630.058   57.273  622.252   66.431  652.661  113.036   37.204   2.0109   37.678   3.3787 -0.4738998 3.931814 
1 1 1    9    4   41 o   33.692   2.0591  511.554   57.518  499.390   69.507  537.980  102.447   33.227   2.3559   34.156   3.3779 -0.9285126 4.118293 
1 1 1    9    5    0 o   81.062   2.8569  2941.79  204.323  2881.94  292.480  2998.84  285.556   80.237   4.1302   81.888   3.9481 -0.000000 0.000000 
1 1 1    9    5    1 o  245.692   6.3817 26895.33  1312.98 26898.06  1608.89 26889.88  2271.85  245.853   7.3700  245.530   10.421 0.3230896 12.76336 
1 1 1    9    5    2 o  507.572   21.399 116653.40  9644.35   0.0000   0.0000 116653.40  9644.35  ?   ?   507.572   21.399      ?      ? 
1 1 1    9    5    3 o  170.166   4.4249 12762.73  633.558 12523.93  776.582 13237.99  1095.56  167.853   5.2104  172.480   7.1534 -4.626358 8.849874 
1 1 1    9    5    4 o  368.877   6.9826 60484.28  2244.30 61764.49  3549.12 59631.26  2897.07  371.961   10.746  365.793   8.9195 6.167603 13.96527 
1 1 1    9    5    5 o  317.735   6.0441 44796.65  1673.93 45985.69  2647.43 44004.67  2160.64  321.126   9.2846  314.344   7.7409 6.782013 12.08825 
1 1 1    9    5    6 o  389.776   10.244 69022.65  3319.18 70587.49  4064.80 65891.30  5749.99  397.296   11.522  382.255   16.941 15.04135 20.48774 
1 1 1    9    5    7 o  108.188   3.5346  5203.40  339.530  5280.78  482.618  5127.56  477.755  108.985   4.9871  107.392   5.0101 1.593460 7.069148 
1 1 1    9    5    8 o  239.629   6.4972 26182.96  1285.67 24019.61  2232.53 27256.41  1572.61  231.838   10.845  247.421   7.1581 -15.58310 12.99430 
1 1 1    9    5    9 o   72.533   2.4671  2546.80  128.958  1979.36  263.870  2724.86  147.813   66.734   4.4530   78.332   2.1251 -11.59804 4.934146 
1 1 1    9    5   10 o  238.700   6.2462 25501.79  1244.27 25200.29  2160.76 25651.37  1521.93  237.431   10.249  239.968   7.1426 -2.537292 12.49239 
1 1 1    9    5   11 o  281.421   6.7566 35106.01  1464.84 36078.49  2937.48 34784.13  1689.96  283.471   11.670  279.370   6.8126 4.101715 13.51319 
1 1 1    9    5   12 o  217.868   5.3413 21125.23  1033.30   0.0000   0.0000 21125.23  1033.30  ?   ?   217.868   5.3413      ?      ? 
1 1 1    9    5   13 o   80.871   2.8233  2905.90  202.736   0.0000   0.0000  2905.90  202.736  ?   ?    80.871   2.8233      ?      ? 
1 1 1    9    5   14 o  238.338   6.4400 25922.68  1269.36 24126.64  2205.65 26812.12  1552.16  231.628   10.724  245.049   7.1334 -13.42163 12.87992 
1 1 1    9    5   15 o  202.347   4.3395 18264.43  779.322 18950.37  1103.81 17582.65  1100.45  206.152   6.0301  198.542   6.2421 7.609467 8.679048 
1 1 1    9    5   16 o  103.295   2.4092  4754.36  220.535  4460.05  314.277  5039.88  309.545  100.133   3.5347  106.458   3.2746 -6.324547 4.818419 
1 1 1    9    5   17 o  180.468   3.9162 14532.91  627.477 14341.51  889.944 14722.13  884.850  179.278   5.5905  181.658   5.4857 -2.380371 7.832387 
1 1 1    9    5   18 o  164.822   5.1216 12171.57  749.482 12127.23  1066.20 12214.89  1053.77  164.514   7.2988  165.130   7.1867 -0.6165619 10.24312 
1 1 1    9    5   19 o   57.274   1.9487  1411.75   95.849  1288.39  119.046  1639.11  161.612   53.839   2.4902   60.710   2.9980 -6.871490 3.897303 
1 1 1    9    5   20 o  122.404   3.4019  6654.30  350.867  6591.50  431.740  6776.44  602.132  121.647   3.9970  123.161   5.5060 -1.513924 6.803796 
1 1 1    9    5   21 o   77.473   2.8647  2679.86  196.592  2576.32  284.621  2774.33  271.864   76.027   4.2161   78.918   3.8796 -2.891281 5.729492 
1 1 1    9    5   22 o  145.861   3.9045  9413.57  480.284  9205.07  589.830  9823.85  827.392  143.640   4.6245  148.083   6.2925 -4.442612 7.809058 
1 1 1    9    5   23 o  113.032   3.8321  5742.38  382.242  5117.78  548.177  6333.48  533.275  106.966   5.7715  119.099   5.0427 -12.13298 7.664138 
1 1 1    9    5   24 o   24.758   2.0959  270.019   40.215  278.487   80.058  267.161   46.508   25.001   3.6064   24.515   2.1365 0.4854031 4.191724 
1 1 1    9    5   25 o   72.220   1.9327  2319.48  123.841  2361.00  179.366  2281.65  171.195   72.834   2.7734   71.605   2.6925 1.229263 3.865465 
1 1 1    9    5   26 o  142.495   3.1591  9084.77  399.644  9083.29  570.578  9086.21  559.937  142.473   4.5102  142.517   4.4247 -0.4389954E-01 6.318232 
1 1 1    9    5   27 o  110.085   2.3903  5421.28  229.960  5463.70  300.440  5361.26  357.335  110.665   3.0575  109.505   3.6750 1.160385 4.780566 
1 1 1    9    5   28 o   54.738   1.9549  1340.51   85.130  1346.20  100.314  1325.88  160.929   54.999   2.0541   54.477   3.3268 0.5220604 3.909889 
1 1 1    9    5   29 o   90.270   2.7243  3793.38  188.980  3942.81  220.641  3381.87  366.139   93.993   2.6437   86.547   4.7644 7.445747 5.448699 
1 1 1    9    5   30 o   51.152   1.6472  1166.17   74.683  1183.51  109.284  1150.97  102.297   51.502   2.3897   50.802   2.2677 0.7002640 3.294438 
1 1 1    9    5   31 o   45.045   1.9437  934.000   68.053  964.857   79.757  851.392  130.498   46.535   1.9302   43.555   3.3743 2.980083 3.887324 
1 1 1    9    5   32 o   51.183   1.5455  1167.10   69.628  1153.99   92.340  1184.36  106.007   50.867   2.0444   51.499   2.3182 -0.6316109 3.090908 
1 1 1    9    5   33 o   26.735   1.4422  323.034   33.707  349.280   45.115  289.870   50.713   27.993   1.8150   25.476   2.2418 2.517859 2.884465 
1 1 1    9    5   34 o   43.062   1.6191  828.837   61.887  840.902   88.991  817.538   86.121   43.362   2.3113   42.761   2.2682 0.6009102 3.238283 
1 1 1    9    5   35 o   13.449   2.6209   68.502   28.640  124.107   60.165   52.210   32.567   16.204   4.1602   10.694   3.1889 5.509433 5.241837 
1 1 1    9    5   36 o   33.418   1.7097  504.670   49.987  474.891   76.242  527.122   66.202   32.515   2.6407   34.321   2.1723 -1.805801 3.419409 
1 1 1    9    5   37 o   30.128   2.0594  409.674   54.798  410.509   73.847  408.652   81.747   30.188   2.7550   30.068   3.0618 0.1193161 4.118802 
1 1 1    9    5   38 o   35.967   1.4198  580.187   45.326  598.437   64.075  561.907   64.127   36.539   1.9749   35.395   2.0404 1.144089 2.839624 
1 1 1    9    5   39 o   63.854   2.3409  1860.81  127.767  1848.04  160.242  1883.09  211.699   63.810   2.8281   63.898   3.7312 -0.8817291E-01 4.681877 
1 1 1    9    5   40 o   31.356   2.5415  445.298   70.760  445.298   70.760   0.0000   0.0000   31.356   2.5415  ?   ?       ?      ? 
1 1 1    9    6    0 o  208.808   6.3388 19500.63  1170.33 19615.77  1660.04 19386.86  1650.19  209.424   8.9644  208.192   8.9644 -0.000000 0.000000 
1 1 1    9    6    1 o  219.334   6.6284 21456.77  1290.37 20813.80  1829.78 22092.85  1819.96  216.048   9.5382  222.620   9.2069 -6.572418 13.25681 
1 1 1    9    6    2 o  262.853   11.127 30862.49  2596.97 30862.49  2596.97   0.0000   0.0000  262.853   11.127  ?   ?       ?      ? 
1 1 1    9    6    3 o  146.936   3.8737  9547.98  478.374  9440.50  586.678  9761.21  826.338  145.744   4.5334  148.128   6.2826 -2.383240 7.747406 
1 1 1    9    6    4 o  247.639   6.3287 27060.08  1317.15 28217.17  2285.38 26484.57  1611.76  251.398   10.238  243.879   7.4429 7.518967 12.65743 
1 1 1    9    6    5 o  324.141   6.8106 46892.78  1959.87 47901.38  2771.48 45883.91  2771.86  327.646   9.5263  320.637   9.7358 7.009735 13.62117 
1 1 1    9    6    6 o   59.712   1.9702  1571.14   99.780  1625.64  169.567  1542.28  123.407   60.494   3.1568   58.930   2.3584 1.564194 3.940476 
1 1 1    9    6    7 o  242.811   7.2242 26251.38  1557.56   0.0000   0.0000 26251.38  1557.56  ?   ?   242.811   7.2242      ?      ? 
1 1 1    9    6    8 o  292.518   7.5462 38327.38  1843.18 37925.68  3198.06 38527.18  2255.47  291.055   12.374  293.981   8.6404 -2.926422 15.09250 
1 1 1    9    6    9 o  334.989   6.4185 50170.88  1868.35 49608.46  2955.20 50545.38  2411.45  333.243   9.9871  336.735   8.0650 -3.492462 12.83693 
1 1 1    9    6   10 o  169.053   4.3106 12847.42  555.048 12489.52  1117.25 12964.69  639.554  167.343   7.5190  170.762   4.2179 -3.419266 8.621245 
1 1 1    9    6   11 o   64.128   2.4505  1826.73  139.536   0.0000   0.0000  1826.73  139.536  ?   ?    64.128   2.4505      ?      ? 
1 1 1    9    6   12 o   77.319   2.7852  2656.08  191.216   0.0000   0.0000  2656.08  191.216  ?   ?    77.319   2.7852      ?      ? 
1 1 1    9    6   13 o  282.908   7.0143 34924.64  1679.71 39141.66  2913.38 32824.88  2055.79  294.967   11.123  270.848   8.5481 24.11935 14.02855 
1 1 1    9    6   14 o  210.514   6.4361 19870.40  1202.43 20604.47  1700.10 19135.67  1700.88  214.443   8.9285  206.584   9.2724 7.858643 12.87223 
1 1 1    9    6   15 o  244.789   10.435 26992.10  2268.07   0.0000   0.0000 26992.10  2268.07  ?   ?   244.789   10.435      ?      ? 
1 1 1    9    6   16 o  157.310   4.1828 10959.28  549.965 11310.93  962.404 10788.77  670.167  159.026   6.8156  155.595   4.8507 3.431244 8.365512 
1 1 1    9    6   17 o  243.506   7.4473 26819.05  1609.58 26044.88  2282.84 27584.40  2269.79  239.933   10.715  247.079   10.346 -7.145813 14.89466 
1 1 1    9    6   18 o  183.792   7.9459 15169.98  1296.74   0.0000   0.0000 15169.98  1296.74  ?   ?   183.792   7.9459      ?      ? 
1 1 1    9    6   19 o  147.730   4.7206  9792.25  617.820  9178.47  882.587 10382.00  865.132  143.130   6.9445  152.330   6.3961 -9.199783 9.441177 
1 1 1    9    6   20 o  104.846   3.0075  4895.37  267.508  4885.44  332.313  4913.65  450.891  104.755   3.5726  104.937   4.8390 -0.1816483 6.014950 
1 1 1    9    6   21 o  157.917   5.0888 11234.74  711.307 10389.50  1017.12 12043.82  995.121  151.997   7.5362  163.836   6.8404 -11.83838 10.17767 
1 1 1    9    6   22 o   45.104   1.3892  901.788   55.513  873.499   75.555  934.975   81.835   44.338   1.9191   45.870   2.0092 -1.531944 2.778455 
1 1 1    9    6   23 o   63.920   2.3227  1814.69  118.902  1827.89  223.411  1809.48  140.445   64.046   3.9285   63.794   2.4794 0.2524300 4.645467 
1 1 1    9    6   24 f   84.397   3.1084  3185.28  231.858  3120.92  342.960  3239.46  314.657   83.586   4.6209   85.208   4.1588 -1.622055 6.216802 
1 1 1    9    6   25 o  287.682   5.6531 37428.58  1418.21 36885.86  1834.85 38233.96  2235.19  285.665   7.2337  289.700   8.6892 -4.034973 11.30615 
1 1 1    9    6   26 o  157.419   3.2185 11112.52  441.887 11170.18  574.406 11028.92  691.641  158.052   4.0929  156.786   4.9681 1.266617 6.436915 
1 1 1    9    6   27 o   30.210   1.3079  406.679   34.463  410.099   44.830  401.737   53.888   30.370   1.6624   30.049   2.0197 0.3216000 2.615829 
1 1 1    9    6   28 f   89.889   2.7182  3608.46  207.484  3581.67  257.770  3657.75  349.659   89.532   3.2424   90.245   4.3635 -0.7132263 5.436306 
1 1 1    9    6   29 o  107.535   3.0019  5294.26  249.945  5392.42  291.295  5020.26  486.681  109.830   2.9869  105.240   5.2081 4.590553 6.003844 
1 1 1    9    6   30 o   16.430   1.5934  120.679   22.667  119.079   36.198  121.712   29.072   16.331   2.4962   16.528   1.9809 -0.1966171 3.186713 
1 1 1    9    6   31 o   66.326   1.7352  1950.21  101.468  1851.10  134.375  2081.69  154.772   64.396   2.3500   68.256   2.5537 -3.859871 3.470419 
1 1 1    9    6   32 o   65.206   1.7174  1894.38   98.597  1859.08  130.656  1941.08  150.266   64.527   2.2804   65.885   2.5686 -1.357841 3.434747 
1 1 1    9    6   33 o   39.101   1.4582  680.578   50.319  668.135   67.266  696.388   75.822   38.706   1.9572   39.496   2.1620 -0.7902679 2.916333 
1 1 1    9    6   34 f   35.518   1.5888  564.136   50.026  564.753   72.860  563.586   68.808   35.529   2.3095   35.507   2.1824 0.2219772E-01 3.177539 
1 1 1    9    6   35 o   50.536   1.8151  1147.22   80.730  1130.91  122.066  1159.90  107.631   50.181   2.7395   50.891   2.3818 -0.7099953 3.630106 
1 1 1    9    6   36 o   82.504   2.7678  3074.23  186.772  3169.34  339.415  3032.92  223.684   83.010   4.6048   81.998   3.0722 1.012436 5.535588 
1 1 1    9    6   37 o   51.451   2.5622  1194.46  116.121  1293.44  178.170  1121.38  153.105   53.233   3.7694   49.669   3.4715 3.564030 5.124405 
1 1 1    9    6   38 o   46.881   1.7492  992.196   72.600  983.119  106.558  1000.06   99.182   46.650   2.5725   47.111   2.3709 -0.4613419 3.498419 
1 1 1    9    6   39 f   53.219   2.1814  1274.60  103.083  1274.60  103.083   0.0000   0.0000   53.219   2.1814  ?   ?       ?      ? 
1 1 1    9    6   40 o   21.556   1.5876  209.943   30.271  205.250   44.513  213.979   41.289   21.315   2.3518   21.797   2.1333 -0.4818039 3.175198 
1 1 1    9    7    0 o   18.240   2.7234  157.292   41.213   0.0000   0.0000  157.292   41.213   18.240   2.7234   18.240   2.7234 -0.000000 0.000000 
1 1 1    9    7    1 o  244.502   6.4639 26982.31  1313.25 25737.74  2278.48 27601.43  1607.03  240.025   10.691  248.979   7.2690 -8.953979 12.92784 
1 1 1    9    7    2 o  112.876   3.1471  5666.83  298.042  5675.21  366.000  5650.36  513.501  113.020   3.6471  112.731   5.1299 0.2881317 6.294213 
1 1 1    9    7    3 o  138.964   3.7365  8525.09  436.874  8396.90  535.922  8779.02  754.264  137.451   4.3910  140.476   6.0469 -3.025009 7.473073 
1 1 1    9    7    4 o  366.551   7.7564 60056.85  2524.48 60435.63  3569.50 59677.80  3570.79  367.716   10.932  365.387   11.006 2.329285 15.51273 
1 1 1    9    7    5 o  180.761   5.5154 14556.83  885.176 14604.91  1244.49 14507.60  1259.29  181.068   7.7404  180.455   7.8591 0.6135712 11.03087 
1 1 1    9    7    6 o  175.731   4.5395 13519.11  671.302 13069.01  820.320 14431.63  1168.03  171.434   5.3889  180.029   7.3068 -8.595062 9.079061 
1 1 1    9    7    7 o  328.290   6.2676 48038.56  1790.33 48150.21  2830.68 47964.13  2311.34  328.466   9.7054  328.114   7.9333 0.3524170 12.53528 
1 1 1    9    7    8 o  123.171   3.7163  7038.57  372.490  5985.83  649.807  7553.80  454.593  115.968   6.3105  130.375   3.9269 -14.40688 7.432508 
1 1 1    9    7    9 o  121.717   3.4006  6620.59  344.712  6500.08  600.281  6679.88  421.058  120.847   5.5941  122.587   3.8682 -1.740273 6.801285 
1 1 1    9    7   10 o  278.945   7.1556 34846.41  1672.52 34827.25  2888.49 34856.07  2051.39  278.493   11.681  279.397   8.2688 -0.9036255 14.31128 
1 1 1    9    7   11 o  120.132   3.9292  6416.21  419.126   0.0000   0.0000  6416.21  419.126  ?   ?   120.132   3.9292      ?      ? 
1 1 1    9    7   12 o  155.922   4.1939 10835.13  546.669 10827.29  948.952 10839.02  668.793  155.784   6.8602  156.060   4.8263 -0.2763062 8.387804 
1 1 1    9    7   13 o  307.302   7.9849 42589.47  2051.25 42375.18  3552.66 42696.64  2512.34  305.970   13.076  308.635   9.1674 -2.665070 15.96983 
1 1 1    9    7   14 o  107.889   5.1156  5184.47  490.071  5184.47  490.071   0.0000   0.0000  107.889   5.1156  ?   ?       ?      ? 
1 1 1    9    7   15 o  178.495   4.9170 14470.64  725.421 13636.87  1266.57 14877.67  884.948  174.353   8.1811  182.636   5.4569 -8.282516 9.834052 
1 1 1    9    7   16 o  181.634   4.9519 14915.26  745.454 14330.91  1301.67 15200.45  909.343  178.693   8.2037  184.575   5.5484 -5.881348 9.903807 
1 1 1    9    7   17 o   89.748   4.5096  3588.64  359.377  3588.64  359.377   0.0000   0.0000   89.748   4.5096  ?   ?       ?      ? 
1 1 1    9    7   19 o  152.177   4.8071 10384.92  649.054 10104.75  927.846 10653.39  908.268  150.132   6.9601  154.223   6.6326 -4.090408 9.614271 
1 1 1    9    7   20 o  149.088   3.3481  9927.31  442.754  9566.34  632.691 10273.72  619.806  146.408   4.8668  151.767   4.5993 -5.358597 6.696209 
1 1 1    9    7   21 o   86.291   2.1380  3303.30  163.554  3563.79  238.241  3071.10  224.933   89.501   2.9978   83.081   3.0491 6.419678 4.275951 
1 1 1    9    7   22 o  167.768   4.5195 12672.92  637.458 12816.55  786.822 12398.59  1087.44  169.402   5.2308  166.134   7.3716 3.268753 9.038958 
1 1 1    9    7   23 o   65.003   2.2122  1803.91  117.077  2072.94  220.316  1698.05  138.206   68.213   3.6374   61.793   2.5189 6.420330 4.424405 
1 1 1    9    7   24 o  107.725   2.5646  5170.52  245.055  5216.72  355.453  5128.67  338.302  108.174   3.7006  107.275   3.5516 0.8992844 5.129158 
1 1 1    9    7   25 o  105.808   3.6620  5031.21  342.882  4856.00  500.662  5185.98  470.555  104.019   5.4206  107.596   4.9252 -3.577065 7.323970 
1 1 1    9    7   26 o   89.451   2.7408  3559.31  210.072  3505.80  263.558  3652.51  347.862   88.618   3.3494   90.285   4.3392 -1.667183 5.481520 
1 1 1    9    7   27 o   88.167   2.7264  3455.34  206.182  3389.68  258.821  3569.37  341.088   87.115   3.3460   89.219   4.3055 -2.103714 5.452779 
1 1 1    9    7   28 o   78.208   2.5613  2766.51  171.099  2842.62  216.125  2638.71  280.055   79.764   3.0515   76.653   4.1146 3.111618 5.122667 
1 1 1    9    7   29 o   61.571   2.1400  1689.35  116.994  1689.35  116.994   0.0000   0.0000   61.571   2.1400  ?   ?       ?      ? 
1 1 1    9    7   30 o   43.775   1.8084  855.954   62.167  856.021   72.623  855.768  120.256   43.840   1.8656   43.710   3.0985 0.1298218 3.616769 
1 1 1    9    7   31 o  101.124   2.2833  4600.42  201.992  4655.67  264.893  4523.66  312.229  101.949   2.9262  100.300   3.5058 1.648926 4.566544 
1 1 1    9    7   32 o   18.921   1.4778  157.979   24.691  141.945   32.934  178.557   37.310   17.837   2.0794   20.005   2.1004 -2.167534 2.955592 
1 1 1    9    7   33 o   28.053   1.4486  347.653   35.894  306.319   48.218  399.026   53.755   26.200   2.0726   29.906   2.0243 -3.706505 2.897173 
1 1 1    9    7   34 o   36.641   2.1460  614.316   61.431  582.523  117.992  626.138   71.953   35.858   3.7059   37.424   2.1653 -1.566109 4.292069 
1 1 1    9    7   35 o   26.451   2.0612  277.357   36.934  376.252   93.867  259.241   40.175   28.804   3.6700   24.097   1.8776 4.707569 4.122462 
1 1 1    9    7   36 o   11.235   2.6522   53.792   32.610   23.271   50.723   75.295   42.575   9.7583   3.8905   12.711   3.6056 -2.952532 5.304413 
1 1 1    9    7   37 o   97.379   2.4875  4309.64  214.877  4511.20  312.208  4128.23  296.190   99.528   3.5328   95.230   3.5028 4.298042 4.974905 
1 1 1    9    7   38 o   68.138   2.6210  2199.75  149.492  2346.64  187.117  1940.55  248.560   71.843   2.9332   64.434   4.3444 7.408707 5.241923 
1 1 1    9    7   39 o   56.679   2.8785  1462.03  144.868  1462.03  144.868   0.0000   0.0000   56.679   2.8785  ?   ?       ?      ? 
1 1 1    9    7   40 o   37.217   2.1428  645.517   68.854  698.006   90.025  571.538  106.877   39.223   2.5848   35.211   3.4184 4.012348 4.285626 
1 1 1    9    8    1 o  313.773   7.9959 43856.39  2105.01 44541.92  3640.93 43512.19  2579.90  315.245   13.007  312.300   9.3035 2.944885 15.99181 
1 1 1    9    8    2 o  199.904   5.4084 18104.51  895.263 18682.11  1094.75 16938.36  1555.53  204.925   6.0164  194.884   8.9891 10.04120 10.81672 
1 1 1    9    8    3 o  252.772   7.6451 28459.43  1715.93 28459.43  1715.93   0.0000   0.0000  252.772   7.6451  ?   ?       ?      ? 
1 1 1    9    8    4 o  168.645   5.0910 12645.04  762.365 12645.04  762.365   0.0000   0.0000  168.645   5.0910  ?   ?       ?      ? 
1 1 1    9    8    5 o  208.161   5.4029 19284.71  939.890 19256.03  1148.92 19342.73  1634.23  208.039   6.2196  208.282   8.8364 -0.2430420 10.80579 
1 1 1    9    8    6 o  211.188   5.6773 20061.32  996.684 20416.78  1218.32 19342.07  1733.04  214.187   6.4060  208.189   9.3749 5.998795 11.35452 
1 1 1    9    8    7 o   46.693   1.5387  968.866   63.734  983.295   88.619  953.407   91.727   47.054   2.1210   46.332   2.2296 0.7214050 3.077326 
1 1 1    9    8    8 o  187.725   4.6969 15523.80  679.541 16064.61  1365.12 15345.65  783.515  189.707   8.1040  185.742   4.7506 3.964508 9.393826 
1 1 1    9    8    9 o  139.525   3.5268  8651.97  436.935   0.0000   0.0000  8651.97  436.935  ?   ?   139.525   3.5268      ?      ? 
1 1 1    9    8   10 o  217.941   5.6588 20992.62  1040.79 21909.89  1790.52 20524.52  1279.08  221.312   9.1115  214.570   6.7134 6.742203 11.31763 
1 1 1    9    8   11 o  267.522   7.0329 32746.18  1560.57 30214.38  2689.56 34031.18  1916.09  259.053   11.692  275.992   7.8187 -16.93872 14.06580 
1 1 1    9    8   12 o   70.854   2.3703  2228.39  140.382  2241.54  244.211  2221.91  171.560   70.995   3.8740   70.713   2.7323 0.2813797 4.740570 
1 1 1    9    8   13 o  245.400   10.609 27097.09  2311.81   0.0000   0.0000 27097.09  2311.81  ?   ?   245.400   10.609      ?      ? 
1 1 1    9    8   14 o  140.914   6.2692  8867.39  784.432   0.0000   0.0000  8867.39  784.432  ?   ?   140.914   6.2692      ?      ? 
1 1 1    9    8   15 o  121.819   4.0042  6637.37  432.083  6197.37  616.862  7061.19  605.413  117.820   5.8964  125.818   5.4191 -7.997635 8.008344 
1 1 1    9    8   16 f  129.423   4.1677  7480.70  478.841  7453.19  683.970  7507.14  670.595  129.181   5.9628  129.665   5.8244 -0.4843903 8.335424 
1 1 1    9    8   17 o  182.920   5.5147 15035.72  892.503 16671.02  1273.44 13456.95  1251.24  192.796   7.4386  173.044   8.1433 19.75253 11.02934 
1 1 1    9    8   18 o   75.128   4.0865  2513.88  272.609  2513.88  272.609   0.0000   0.0000   75.128   4.0865  ?   ?       ?      ? 
1 1 1    9    8   19 o  188.962   5.8155 16082.63  975.680 16247.60  1391.65 15923.15  1368.29  189.905   8.2529  188.018   8.1958 1.886795 11.63108 
1 1 1    9    8   20 o   97.390   3.3366  4228.38  288.406  4388.61  415.005  4078.71  401.088   99.173   4.7127   95.607   4.7246 3.566803 6.673223 
1 1 1    9    8   21 o   15.133   1.8232   98.171   23.408  134.074   38.287   76.741   29.580   17.366   2.4829   12.900   2.6704 4.466286 3.646382 
1 1 1    9    8   22 o  125.744   4.0994  7076.82  457.244  7045.29  660.863  7105.79  633.298  125.452   5.9327  126.036   5.6589 -0.5842667 8.198730 
1 1 1    9    8   23 o   46.452   2.1758  987.467   78.432  904.700  151.130  1017.98   91.756   45.051   3.7780   47.853   2.1595 -2.801964 4.351647 
1 1 1    9    8   24 o  144.143   3.2778  9296.48  419.144  9121.53  602.343  9460.72  583.619  142.802   4.7503  145.484   4.5178 -2.682541 6.555631 
1 1 1    9    8   25 o   65.541   2.8167  1954.19  160.654  1689.65  241.932  2162.85  214.867   61.452   4.4338   69.630   3.4753 -8.178375 5.633445 
1 1 1    9    8   26 o  137.451   3.7854  8381.89  432.274  8887.99  769.487  8148.53  522.516  140.096   6.1857  134.806   4.3652 5.289474 7.570878 
1 1 1    9    8   27 o  100.164   2.4389  4476.81  216.611  4622.60  316.514  4348.38  297.078  101.684   3.5055   98.644   3.3917 3.040298 4.877748 
1 1 1    9    8   28 o  105.326   3.7486  4976.81  350.580  4976.81  350.580   0.0000   0.0000  105.326   3.7486  ?   ?       ?      ? 
1 1 1    9    8   29 f   73.455   3.0146  2414.37  196.622  2414.37  196.622   0.0000   0.0000   73.455   3.0146  ?   ?       ?      ? 
1 1 1    9    8   30 o   73.226   2.1346  2438.00  136.592  2103.45  202.370  2717.95  185.120   68.473   3.3284   77.979   2.6736 -9.505630 4.269240 
1 1 1    9    8   31 o   98.994   3.2742  4604.17  260.638  4073.80  467.835  4842.87  313.856   94.200   5.5932  103.788   3.4056 -9.588654 6.548423 
1 1 1    9    8   32 o   72.155   2.7572  2332.30  176.650   0.0000   0.0000  2332.30  176.650  ?   ?    72.155   2.7572      ?      ? 
1 1 1    9    8   33 o   21.807   2.1799  212.442   42.212   0.0000   0.0000  212.442   42.212  ?   ?    21.807   2.1799      ?      ? 
1 1 1    9    8   34 o   67.262   2.0105  2038.98  119.351  1975.89  177.219  2091.35  161.455   66.257   3.0123   68.267   2.6635 -2.009544 4.020950 
1 1 1    9    8   35 o   31.032   1.7096  425.894   46.266  461.708   73.826  402.731   59.371   32.070   2.5925   29.995   2.2292 2.075033 3.419144 
1 1 1    9    8   36 o   48.679   2.0658  1078.88   88.309  1161.69  119.556  979.441  131.003   50.822   2.6493   46.536   3.1703 4.285896 4.131567 
1 1 1    9    8   37 o   51.945   2.3439  1270.89  102.828  1402.65  131.424  1062.90  165.119   55.766   2.6541   48.125   3.8641 7.641228 4.687781 
1 1 1    9    8   38 o   73.132   2.6891  2518.02  165.943  2641.70  208.320  2303.27  274.498   76.127   3.0818   70.137   4.4077 5.990723 5.378201 
1 1 1    9    8   39 o   41.328   1.7851  765.864   64.951  829.581   99.903  719.215   85.482   42.768   2.6307   39.888   2.4135 2.879604 3.570114 
1 1 1    9    8   40 o   48.702   2.6561  1101.44  113.445  1114.27  174.843  1092.11  149.089   48.775   4.0371   48.629   3.4528 0.1459846 5.312234 
1 1 1    9    9    0 o  491.548   14.646 109104.30  6365.51 111527.60  9009.53 106688.80  8994.89  497.114   20.490  485.982   20.933 -0.000000 0.000000 
1 1 1    9    9    1 o  109.688   3.6042  5346.26  350.938  5212.79  489.398  5487.54  503.505  108.280   5.0901  111.096   5.1041 -2.816414 7.208403 
1 1 1    9    9    2 o  669.515   14.212 203498.59  8448.00 206532.20 11946.76 200464.50 11947.80  674.619   19.944  664.411   20.252 10.20795 28.42345 
1 1 1    9    9    3 f  454.872   11.883 93304.55  4519.98 93215.68  5533.40 93482.77  7835.73  455.773   13.673  453.971   19.439 1.802002 23.76566 
1 1 1    9    9    4 o  138.040   4.4927  8470.45  550.678  8470.45  550.678   0.0000   0.0000  138.040   4.4927  ?   ?       ?      ? 
1 1 1    9    9    5 o  137.345   4.3113  8385.96  525.779  8385.96  525.779   0.0000   0.0000  137.345   4.3113  ?   ?       ?      ? 
1 1 1    9    9    6 o  144.768   3.2137  9320.06  413.006  9040.23  581.679  9604.55  586.509  142.574   4.5947  146.962   4.4945 -4.388046 6.427449 
1 1 1    9    9    7 o  323.422   6.8389 46811.57  1963.30 45316.59  2773.70 48312.68  2779.37  318.208   9.8166  328.636   9.5246 -10.42761 13.67786 
1 1 1    9    9    8 o  314.293   8.1539 44337.24  2148.14 44408.43  3708.03 44301.29  2635.43  313.897   13.304  314.689   9.4316 -0.7924194 16.30773 
1 1 1    9    9    9 o  312.100   9.4504 43610.73  2618.95   0.0000   0.0000 43610.73  2618.95  ?   ?   312.100   9.4504      ?      ? 
1 1 1    9    9   10 f  187.189   5.7619 15611.01  957.703   0.0000   0.0000 15611.01  957.703  ?   ?   187.189   5.7619      ?      ? 
1 1 1    9    9   11 o  159.510   3.4675 11329.30  490.621 10672.29  689.961 12001.30  697.790  154.821   5.0189  164.199   4.7859 -9.378387 6.935035 
1 1 1    9    9   12 o  228.723   6.8836 23482.35  1397.75 22872.62  1959.82 24113.55  1994.05  225.690   9.7796  231.755   9.6899 -6.065338 13.76716 
1 1 1    9    9   13 o  159.179   4.1591 11330.50  506.034 11256.09  1018.53 11354.89  583.091  158.629   7.2311  159.729   4.1112 -1.100510 8.318123 
1 1 1    9    9   14 f   89.388   3.2857  3556.40  260.631  3470.02  361.031  3650.40  376.641   88.258   4.6069   90.517   4.6861 -2.259613 6.571356 
1 1 1    9    9   15 o  142.706   4.5526  9108.27  576.583  8900.81  822.361  9308.86  808.635  141.088   6.5643  144.324   6.3100 -3.236694 9.105253 
1 1 1    9    9   17 o  141.525   4.5170  8967.24  567.104  8771.28  814.098  9151.97  790.437  139.995   6.5491  143.056   6.2226 -3.061340 9.033916 
1 1 1    9    9   18 o  147.977   4.0038  9714.72  493.498  9995.59  868.705  9580.88  599.655  149.378   6.5494  146.576   4.6074 2.801834 8.007655 
1 1 1    9    9   19 o   91.950   3.1701  3762.30  258.428  3911.66  378.413  3631.77  353.774   93.650   4.5506   90.250   4.4146 3.400452 6.340148 
1 1 1    9    9   20 o  130.152   2.9954  7564.51  345.574  7232.91  495.934  7877.49  481.803  127.356   4.3855  132.949   4.0813 -5.592995 5.990805 
1 1 1    9    9   21 o   96.387   3.2487  4134.27  278.043   0.0000   0.0000  4134.27  278.043  ?   ?    96.387   3.2487      ?      ? 
1 1 1    9    9   22 o  150.304   4.0650 10043.63  508.300 10326.11  896.513  9909.80  617.067  151.630   6.6586  148.978   4.6647 2.652222 8.130019 
1 1 1    9    9   23 o  116.350   2.7088  6033.05  279.620  6124.46  404.899  5949.71  386.620  117.184   3.8913  115.516   3.7693 1.667717 5.417528 
1 1 1    9    9   24 o  114.578   2.6931  5856.75  273.719  5919.20  396.947  5800.13  377.946  115.148   3.8823  114.008   3.7334 1.140465 5.386182 
1 1 1    9    9   25 o   68.318   2.3576  2135.45  137.237  2297.78  175.351  1878.82  220.470   71.811   2.7500   64.825   3.8302 6.985832 4.715167 
1 1 1    9    9   26 o   59.566   2.5475  1579.15  133.672  1640.38  203.836  1532.95  177.061   60.553   3.7910   58.580   3.4040 1.973293 5.095026 
1 1 1    9    9   27 o   39.209   2.4924  685.312   86.774  685.312   86.774   0.0000   0.0000   39.209   2.4924  ?   ?       ?      ? 
1 1 1    9    9   28 o  164.578   7.7174 12591.08  1127.79 12591.08  1127.79   0.0000   0.0000  164.578   7.7174  ?   ?       ?      ? 
1 1 1    9    9   29 o  107.749   5.4199  5292.07  518.546  5292.07  518.546   0.0000   0.0000  107.749   5.4199  ?   ?       ?      ? 
1 1 1    9    9   30 o  112.254   3.5124  5861.97  320.290  5392.08  571.406  6077.24  386.762  108.320   5.9409  116.188   3.7488 -7.867821 7.024784 
1 1 1    9    9   31 o  105.863   3.5732  5045.09  335.886   0.0000   0.0000  5045.09  335.886  ?   ?   105.863   3.5732      ?      ? 
1 1 1    9    9   32 o   78.281   2.7762  2821.18  173.852  2648.77  320.452  2893.09  206.956   76.237   4.7338   80.325   2.9016 -4.088402 5.552342 
1 1 1    9    9   33 o   83.281   2.3166  3157.94  169.401  2842.02  250.537  3424.01  229.926   79.291   3.5584   87.270   2.9671 -7.978462 4.633189 
1 1 1    9    9   34 o  110.928   2.7235  5582.29  267.985  5694.46  389.259  5481.23  369.490  111.945   3.9161  109.911   3.7859 2.033463 5.446912 
1 1 1    9    9   35 o   63.321   2.3530  1796.31  129.302  1735.55  164.952  1893.16  208.245   62.056   2.9936   64.586   3.6312 -2.530144 4.706084 
1 1 1    9    9   36 o   66.036   1.9734  1947.96  115.173  2161.15  173.249  1779.14  154.173   69.235   2.8181   62.837   2.7632 6.397903 3.946778 
1 1 1    9    9   37 o   25.432   2.4118  308.087   50.881  389.622   70.550  219.709   73.450   29.354   2.7067   21.510   3.9926 7.843960 4.823585 
1 1 1    9    9   38 o   47.625   1.8319  1022.62   76.671  1048.69  117.765  1003.44  101.010   48.092   2.7578   47.159   2.4122 0.9334145 3.663899 
1 1 1    9    9   39 o   31.999   1.8583  453.920   51.746  516.413   83.701  415.259   65.834   33.696   2.7974   30.301   2.4468 3.394960 3.716542 
1 1 1    9   10    0 o   14.823   2.6864  137.338   32.783   53.496   51.443  194.673   42.541   9.1255   4.7952   20.520   2.4236 -0.000000 0.000000 
1 1 1    9   10    1 o  184.068   5.0852 15422.02  772.376 16019.19  943.478 14208.58  1344.91  189.727   5.6004  178.410   8.4896 11.31720 10.17046 
1 1 1    9   10    2 o  283.076   8.5947 36007.47  2158.87 37316.27  3042.72 34680.65  3063.60  288.330   11.885  277.822   12.419 10.50793 17.18932 
1 1 1    9   10    3 o  259.473   6.7071 29808.19  1460.81 29202.82  1785.93 31032.04  2539.32  255.827   7.8620  263.118   10.869 -7.291672 13.41422 
1 1 1    9   10    4 o  237.105   6.2313 24949.01  1237.74 24607.28  1512.44 25642.01  2153.78  234.910   7.2509  239.299   10.136 -4.389084 12.46265 
1 1 1    9   10    5 o  175.347   4.5625 13406.59  677.140 12779.61  830.554 14649.48  1169.38  169.445   5.5202  181.250   7.2660 -11.80473 9.125071 
1 1 1    9   10    6 o   93.347   2.8096  3870.71  220.337  3864.27  270.747  3883.35  379.157   93.252   3.2698   93.441   4.5698 -0.1893082 5.619111 
1 1 1    9   10    7 o  364.628   7.6862 59681.05  2487.52 57680.29  3515.61 61687.01  3520.18  358.443   11.046  370.814   10.691 -12.37012 15.37234 
1 1 1    9   10    8 o   61.531   2.1665  1723.84  112.607  1540.15  185.499  1831.04  141.705   58.861   3.5492   64.200   2.4858 -5.339046 4.333095 
1 1 1    9   10    9 o  274.045   7.0924 33786.83  1628.19 33476.22  2806.35 33944.44  1999.03  272.590   11.594  275.500   8.1717 -2.909576 14.18470 
1 1 1    9   10   10 o  391.274   12.017 70291.77  4169.33 74318.21  5891.42 66251.88  5901.26  402.893   16.468  379.654   17.505 23.23892 24.03408 
1 1 1    9   10   11 o  258.400   5.1038 30028.79  1143.36 28885.41  1806.62 30792.71  1476.72  254.082   8.0077  262.718   6.3303 -8.636337 10.20764 
1 1 1    9   10   12 o   79.129   1.8595  2817.21  127.271  2619.73  200.455  2950.58  164.734   76.767   2.9408   81.491   2.2766 -4.724297 3.719003 
1 1 1    9   10   13 o  165.488   4.5021 12413.36  619.800 11722.33  1069.74 12762.55  760.445  161.775   7.4470  169.201   5.0615 -7.425827 9.004255 
1 1 1    9   10   14 o  248.885   5.1653 27744.06  1141.40 28217.75  1617.26 27273.95  1611.13  251.016   7.2559  246.753   7.3533 4.262329 10.33051 
1 1 1    9   10   15 o  127.701   5.9384  7285.84  673.366  7285.84  673.366   0.0000   0.0000  127.701   5.9384  ?   ?       ?      ? 
1 1 1    9   10   16 f  285.674   12.396 37274.65  3144.36 37274.65  3144.36   0.0000   0.0000  285.674   12.396  ?   ?       ?      ? 
1 1 1    9   10   17 o   14.337   2.3742   86.159   25.293  110.907   55.921   79.794   28.360   15.494   4.0274   13.179   2.5152 2.315376 4.748331 
1 1 1    9   10   18 o  169.257   4.7902 13099.84  666.338 12158.83  1170.23 13551.31  810.575  164.331   8.0199  174.183   5.2409 -9.852280 9.580476 
1 1 1    9   10   19 o  139.952   4.4081  8735.10  547.794   0.0000   0.0000  8735.10  547.794  ?   ?   139.952   4.4081      ?      ? 
1 1 1    9   10   20 o  104.983   3.1348  4944.07  271.230  4832.10  481.007  4996.27  328.423  104.022   5.2077  105.944   3.4912 -1.922104 6.269622 
1 1 1    9   10   21 o  129.689   4.5379  7665.72  512.622  6106.21  737.156  9126.09  713.343  116.556   7.1226  142.821   5.6250 -26.26546 9.075898 
1 1 1    9   10   22 o  130.421   4.2994  7592.03  497.902  7592.03  497.902   0.0000   0.0000  130.421   4.2994  ?   ?       ?      ? 
1 1 1    9   10   23 o  203.187   5.4397 18612.10  920.984 18950.38  1613.55 18448.64  1121.64  203.863   8.9137  202.511   6.2377 1.351990 10.87946 
1 1 1    9   10   24 o   14.858   1.5298   97.650   20.114   87.400   27.398  109.631   29.623   14.017   2.2013   15.700   2.1250 -1.682802 3.059626 
1 1 1    9   10   25 o  158.960   3.5983 11382.95  507.267 11012.29  727.493 11733.71  707.685  156.375   5.2393  161.546   4.9336 -5.170380 7.196562 
1 1 1    9   10   26 o   40.881   2.2916  746.374   81.524  746.613  128.771  746.213  105.318   40.863   3.5490   40.900   2.9000 -0.3726578E-01 4.583168 
1 1 1    9   10   28 o   38.212   2.1501  635.991   70.145  715.886  119.411  593.895   86.676   39.962   3.3652   36.463   2.6771 3.499413 4.300189 
1 1 1    9   10   29 o   28.763   1.5465  375.460   36.740  350.848   64.107  387.497   44.833   28.024   2.5763   29.503   1.7114 -1.478567 3.092920 
1 1 1    9   10   30 o   10.172   2.2084   36.730   15.445   60.765   46.427   33.739   16.377   11.811   3.8528   8.5322   2.1597 3.279176 4.416852 
1 1 1    9   10   31 o  120.815   3.6083  6672.28  357.889  6684.77  641.079  6666.63  431.366  120.214   6.0058  121.416   4.0011 -1.201698 7.216555 
1 1 1    9   10   32 o   38.145   1.9577  683.542   61.800  555.254  102.759  756.234   77.352   35.132   3.2941   41.159   2.1165 -6.026978 3.915456 
1 1 1    9   10   33 o   10.158   2.2145   43.899   20.896   55.544   36.789   38.352   25.390   11.083   3.4075   9.2322   2.8295 1.850689 4.429090 
1 1 1    9   10   34 o   56.804   1.8968  1454.50   94.651  1409.86  143.517  1488.87  125.916   55.978   2.8874   57.630   2.4606 -1.651604 3.793628 
1 1 1    9   10   35 o   26.982   1.7753  329.608   41.207  314.964   66.311  338.822   52.596   26.450   2.8234   27.513   2.1529 -1.063356 3.550584 
1 1 1    9   10   36 o   76.922   2.6794  2734.38  176.022  2822.23  222.889  2588.79  286.934   78.909   3.1811   74.935   4.3123 3.973877 5.358702 
1 1 1    9   10   37 o   58.919   1.8615  1563.21   97.140  1711.81  143.102  1436.22  132.288   61.508   2.6202   56.330   2.6448 5.178429 3.722944 
1 1 1    9   10   38 o   43.426   1.8195  838.571   69.095  940.489  109.725  771.600   88.946   45.526   2.7143   41.327   2.4239 4.199375 3.639027 
1 1 1    9   10   39 o   9.6474   2.7259   27.055   28.873   13.636   70.712   29.740   31.630   10.543   4.4379   8.7513   3.1667 1.792133 5.451824 
1 1 1    9   11    0 o   69.268   2.9339  2201.17  174.669  1763.76  255.310  2586.05  239.487   62.485   4.6612   76.051   3.5643 -0.000000 0.000000 
1 1 1    9   11    1 o  133.859   3.7633  7970.55  419.883  7963.73  512.022  7984.57  733.682  133.826   4.3089  133.891   6.1712 -0.6513977E-01 7.526629 
1 1 1    9   11    2 o  133.572   4.2963  7947.21  509.303  7989.78  710.285  7902.17  730.675  133.947   5.9719  133.197   6.1780 0.7505188 8.592512 
1 1 1    9   11    3 o  292.116   8.7584 38385.75  2271.59 37698.79  3201.54 39082.20  3223.59  289.462   12.456  294.769   12.316 -5.306854 17.51688 
1 1 1    9   11    4 o  172.283   3.8105 13213.03  582.825 12932.96  823.401 13494.25  825.081  170.449   5.4404  174.117   5.3367 -3.668213 7.620905 
1 1 1    9   11    5 o  210.901   5.5067 19801.50  976.009 20049.29  1681.49 19675.59  1198.59  211.699   8.9452  210.103   6.4247 1.595963 11.01332 
1 1 1    9   11    6 o  174.992   4.7526 13839.82  692.383 14202.37  849.541 13122.58  1194.90  178.596   5.3571  171.388   7.8517 7.208313 9.505127 
1 1 1    9   11    7 o  283.091   8.5315 36145.01  2144.43 36518.33  3030.48 35770.60  3034.90  284.581   11.993  281.600   12.137 2.981171 17.06292 
1 1 1    9   11    8 o  110.201   3.6044  5394.01  352.016  4945.51  485.689  5890.32  510.919  105.381   5.1905  115.020   5.0026 -9.639099 7.208821 
1 1 1    9   11    9 o  165.961   3.6279 12265.74  534.617 12163.84  754.231 12368.64  757.909  165.268   5.1396  166.655   5.1217 -1.387253 7.255856 
1 1 1    9   11   10 o  177.534   4.7903 14104.76  709.752 13996.83  1233.64 14158.17  867.753  176.842   7.8562  178.226   5.4833 -1.383667 9.580544 
1 1 1    9   11   11 o  228.507   6.0850 23462.24  1161.42 23407.21  2016.87 23489.54  1420.60  227.862   9.9683  229.151   6.9817 -1.288940 12.17008 
1 1 1    9   11   12 o  103.533   2.9613  4694.21  261.466  5048.51  442.510  4504.17  324.091  106.449   4.6816  100.617   3.6275 5.831886 5.922540 
1 1 1    9   11   13 o  191.018   4.8797 16133.70  785.011 15729.19  962.071 16939.54  1357.90  187.704   5.7723  194.333   7.8693 -6.628281 9.759356 
1 1 1    9   11   14 o  197.708   5.9229 17463.69  1039.79 17463.69  1039.79   0.0000   0.0000  197.708   5.9229  ?   ?       ?      ? 
1 1 1    9   11   15 o  101.358   2.8078  4422.14  243.817  4037.38  301.758  5145.70  413.812   95.248   3.5680  107.468   4.3365 -12.22064 5.615626 
1 1 1    9   11   16 o   31.581   2.0853  463.440   49.529  406.032   98.777  482.721   57.245   30.201   3.6835   32.961   1.9559 -2.760773 4.170542 
1 1 1    9   11   17 o   99.663   3.1071  4506.70  251.872  4230.32  452.422  4630.83  303.203   97.321   5.2354  102.004   3.3476 -4.683205 6.214167 
1 1 1    9   11   18 o   44.610   2.0406  874.081   71.969  909.682  139.209  861.095   84.077   45.203   3.4683   44.017   2.1512 1.186298 4.081242 
1 1 1    9   11   19 o  126.564   5.6852  7162.04  638.912   0.0000   0.0000  7162.04  638.912  ?   ?   126.564   5.6852      ?      ? 
1 1 1    9   11   20 o  289.366   7.6274 38134.49  1842.77 38333.45  3203.15 38036.06  2252.94  288.616   12.499  290.115   8.7457 -1.499298 15.25480 
1 1 1    9   11   21 o  149.806   3.3348 10018.65  443.391 10456.60  635.159  9602.39  619.241  153.005   4.6751  146.607   4.7568 6.398300 6.669643 
1 1 1    9   11   22 o  102.763   2.4708  4701.64  225.247  4816.16  327.050  4598.30  310.675  103.947   3.5434  101.580   3.4444 2.367088 4.941605 
1 1 1    9   11   23 o   67.004   2.3751  1986.02  128.575  2039.65  239.131  1964.21  152.494   67.577   3.9852   66.431   2.5852 1.146599 4.750279 
1 1 1    9   11   24 o   74.766   2.6774  2575.71  159.419  2323.41  293.310  2681.49  189.920   71.963   4.5902   77.569   2.7574 -5.605507 5.354721 
1 1 1    9   11   25 o   25.005   2.4452  313.715   41.589  234.237   86.399  337.684   47.448   22.460   4.4893   27.551   1.9395 -5.091280 4.890324 
1 1 1    9   11   26 o   92.457   2.8264  3872.82  222.649  3974.44  280.252  3698.91  366.611   94.263   3.3483   90.652   4.5545 3.611732 5.652859 
1 1 1    9   11   27 o   17.310   4.0957  140.139   61.970  140.139   61.970   0.0000   0.0000   17.310   4.0957  ?   ?       ?      ? 
1 1 1    9   11   28 o   72.871   2.9882  2376.72  193.352  2376.72  193.352   0.0000   0.0000   72.871   2.9882  ?   ?       ?      ? 
1 1 1    9   11   29 o   62.194   2.7137  1751.17  147.958  1682.14  225.432  1803.41  196.109   61.033   4.1597   63.354   3.4861 -2.320530 5.427334 
1 1 1    9   11   30 o   31.613   2.1566  461.877   51.809  421.313  102.716  475.719   60.001   30.567   3.7844   32.658   2.0691 -2.090364 4.313115 
1 1 1    9   11   31 o   65.242   1.9180  1904.40  110.753  1929.76  163.825  1883.05  150.303   65.621   2.8116   64.863   2.6097 0.7572784 3.836071 
1 1 1    9   11   32 o   64.757   2.3924  1841.74  124.732  2011.46  236.373  1776.24  146.841   66.566   3.9991   62.947   2.6271 3.618904 4.784797 
1 1 1    9   11   33 o   73.441   2.1199  2437.38  137.252  2332.45  204.106  2524.00  185.441   71.925   3.1959   74.958   2.7861 -3.033066 4.239858 
1 1 1    9   11   34 o   47.825   2.0366  1028.77   86.161  1019.88  116.680  1039.42  127.775   47.625   2.7591   48.025   2.9964 -0.3997803 4.073201 
1 1 1    9   11   35 o   38.147   2.0484  647.380   68.874  581.509   90.963  735.881  105.437   35.914   2.8525   40.381   2.9406 -4.467373 4.096750 
1 1 1    9   11   36 o   12.590   2.2804   79.074   25.615   52.179   43.626   93.226   31.645   11.017   3.7384   14.163   2.6126 -3.145170 4.560850 
1 1 1    9   11   37 o   67.207   2.0557  2046.82  121.943  2104.20  183.770  2001.67  163.000   67.971   3.0449   66.442   2.7628 1.528595 4.111497 
1 1 1    9   11   38 o   59.276   2.4157  1577.68  114.110  1707.48  218.902  1529.25  133.715   60.468   4.0769   58.084   2.5926 2.384289 4.831473 
1 1 1    9   11   39 o   9.0314   2.6623   14.044   28.096   18.495   67.778   13.120   30.874   10.534   4.3828   7.5291   3.0237 3.004508 5.324630 
1 1 1    9   12    0 o   39.180   3.3685  696.893  115.195  696.893  115.195   0.0000   0.0000   39.180   3.3685   39.180   3.3685 -0.000000 0.000000 
1 1 1    9   12    1 o  186.759   4.9343 15397.02  773.297 15070.19  944.801 16060.30  1345.94  183.930   5.7850  189.588   7.9952 -5.657349 9.868616 
1 1 1    9   12    2 o   95.121   2.3410  4021.59  197.712  3964.65  279.128  4078.92  280.089   94.445   3.3284   95.798   3.2927 -1.352577 4.681928 
1 1 1    9   12    3 o   78.262   2.9286  2724.53  203.110  2730.04  278.772  2718.31  296.533   78.350   4.0070   78.173   4.2720 0.1775208 5.857154 
1 1 1    9   12    4 o  174.695   5.4198 13633.50  840.617 13488.63  1177.59 13784.03  1200.36  173.754   7.6326  175.637   7.6968 -1.882919 10.83966 
1 1 1    9   12    5 o  229.772   5.9906 23599.20  1155.00 23717.02  1991.93 23539.52  1417.65  229.904   9.7576  229.640   6.9524 0.2642059 11.98110 
1 1 1    9   12    6 o   24.515   1.7475  267.952   37.000  262.836   59.413  271.193   47.290   24.321   2.7512   24.708   2.1555 -0.3878002 3.495005 
1 1 1    9   12    7 o  138.011   4.3713  8495.50  535.603  8629.37  755.431  8360.18  759.499  139.111   6.1157  136.911   6.2474 2.199890 8.742578 
1 1 1    9   12    8 o  110.210   3.6577  5401.81  357.945  5401.81  357.945   0.0000   0.0000  110.210   3.6577  ?   ?       ?      ? 
1 1 1    9   12    9 o  113.017   3.2603  5789.89  308.194  5378.21  524.083  6007.52  381.044  109.827   5.3741  116.206   3.6928 -6.379105 6.520575 
1 1 1    9   12   10 o  206.601   5.2590 18755.42  914.886 18018.54  1117.62 20252.29  1592.89  200.828   6.2673  212.374   8.4469 -11.54533 10.51808 
1 1 1    9   12   11 o  113.253   3.7372  5707.36  375.823   0.0000   0.0000  5707.36  375.823  ?   ?   113.253   3.7372      ?      ? 
1 1 1    9   12   12 o  241.710   10.414 26416.12  2235.17   0.0000   0.0000 26416.12  2235.17  ?   ?   241.710   10.414      ?      ? 
1 1 1    9   12   13 o   91.036   2.7568  3815.69  208.221  4083.41  257.988  3315.42  352.664   95.823   3.0321   86.249   4.6049 9.574272 5.513540 
1 1 1    9   12   14 o  389.447   11.633 69043.94  4022.68 69043.94  4022.68   0.0000   0.0000  389.447   11.633  ?   ?       ?      ? 
1 1 1    9   12   15 o   87.934   2.1261  3438.17  165.978  3529.22  236.990  3350.51  232.530   89.077   2.9962   86.792   3.0173 2.285667 4.252230 
1 1 1    9   12   16 o  271.220   7.3243 33664.62  1649.45 32727.51  2873.39 34125.20  2014.42  267.242   12.109  275.199   8.2436 -7.957245 14.64865 
1 1 1    9   12   17 o  157.260   4.9850 11110.85  695.507 10937.01  999.641 11273.95  968.297  156.025   7.2155  158.495   6.8803 -2.470032 9.970013 
1 1 1    9   12   19 o   95.820   3.2364  4086.05  275.363   0.0000   0.0000  4086.05  275.363  ?   ?    95.820   3.2364      ?      ? 
1 1 1    9   12   20 o   53.289   2.4077  1344.11   98.695  1102.31  186.675  1437.92  116.274   49.709   4.2293   56.870   2.3026 -7.160999 4.815493 
1 1 1    9   12   21 o  223.342   5.9929 22589.67  1114.84 22744.36  1948.83 22514.42  1359.20  223.080   9.8385  223.604   6.8457 -0.5245056 11.98580 
1 1 1    9   12   22 o   51.200   2.1334  1157.31   86.666  1190.85  166.188  1144.79  101.571   51.667   3.6224   50.732   2.2548 0.9349861 4.266842 
1 1 1    9   12   23 o   84.296   2.5856  3081.37  179.567  3422.31  328.307  2935.84  214.494   87.439   4.2285   81.153   2.9766 6.285614 5.171157 
1 1 1    9   12   24 o   79.198   2.8126  2924.96  176.833  2538.58  323.337  3089.84  211.220   75.152   4.8454   83.245   2.8575 -8.092377 5.625237 
1 1 1    9   12   25 o   46.498   1.9879  975.752   80.507  1031.53  105.943  899.530  123.853   48.113   2.4798   44.883   3.1077 3.230450 3.975838 
1 1 1    9   12   26 o  112.000   3.8885  5632.71  386.709  5632.71  386.709   0.0000   0.0000  112.000   3.8885  ?   ?       ?      ? 
1 1 1    9   12   27 o   32.699   2.5018  477.288   72.639  477.288   72.639   0.0000   0.0000   32.699   2.5018  ?   ?       ?      ? 
1 1 1    9   12   28 o   71.278   3.0998  2349.99  191.402  1876.06  281.527  2757.35  261.003   64.269   4.9333   78.287   3.7547 -14.01833 6.199583 
1 1 1    9   12   29 o   41.506   2.2227  802.563   70.744  713.333  137.388  834.757   82.525   39.759   3.8916   43.253   2.1487 -3.494366 4.445415 
1 1 1    9   12   30 o   42.032   1.7605  807.473   63.915  699.957   98.597  885.401   83.941   39.525   2.8094   44.540   2.1224 -5.015808 3.521003 
1 1 1    9   12   31 o   84.743   2.2171  3209.67  166.370  3476.94  246.505  2986.08  225.465   87.959   3.1562   81.527   3.1145 6.432106 4.434130 
1 1 1    9   12   32 o   48.281   2.2636  1034.91   84.815  1083.89  168.758  1018.35   98.105   48.860   3.8898   47.702   2.3162 1.157784 4.527188 
1 1 1    9   12   33 o   39.464   1.8908  699.476   66.219  670.189   93.404  729.069   93.892   38.625   2.7234   40.303   2.6237 -1.677929 3.781593 
1 1 1    9   12   34 o   28.194   2.0517  358.294   51.309  363.362   71.262  352.839   73.936   28.412   2.8247   27.976   2.9763 0.4354916 4.103321 
1 1 1    9   12   35 o   31.973   1.7402  452.809   48.534  493.990   77.460  426.192   62.273   33.125   2.6335   30.822   2.2754 2.302816 3.480340 
1 1 1    9   12   36 o   64.510   2.4793  1875.63  128.726  1990.75  241.933  1830.17  152.033   65.439   4.1637   63.581   2.6929 1.857159 4.958619 
1 1 1    9   12   37 o   59.012   2.5736  1575.64  134.855   0.0000   0.0000  1575.64  134.855  ?   ?    59.012   2.5736      ?      ? 
1 1 1    9   12   38 o   19.154   2.7132  151.140   38.135  219.318   84.900  133.909   42.682   21.153   4.6471   17.155   2.8020 3.997795 5.426449 
1 1 1    9   13    0 o   97.314   4.9487  4242.78  425.086  4242.78  425.086   0.0000   0.0000   97.314   4.9487   97.314   4.9487 -0.000000 0.000000 
1 1 1    9   13    1 o   71.591   2.5556  2316.60  150.447  2177.42  265.230  2382.62  182.679   69.958   4.2697   73.224   2.8096 -3.265862 5.111232 
1 1 1    9   13    2 o  134.466   3.0953  8047.15  369.425  7774.64  522.009  8320.59  522.884  132.180   4.4476  136.752   4.3061 -4.572006 6.190622 
1 1 1    9   13    3 o   11.798   2.0045   73.051   22.920  102.060   27.811   11.630   40.468   15.158   2.0663   8.4385   3.4355 6.719493 4.009049 
1 1 1    9   13    4 o   92.094   3.2612  3773.72  266.424  3747.25  368.141  3802.81  386.058   91.760   4.5183   92.428   4.7039 -0.6684265 6.522431 
1 1 1    9   13    5 o  117.771   3.3193  6102.34  330.908  6412.00  566.590  5942.04  407.659  119.966   5.3190  115.575   3.9723 4.390488 6.638586 
1 1 1    9   13    6 o  164.377   3.6468 12039.78  532.264 11936.45  751.948 12143.54  753.524  163.668   5.1741  165.085   5.1405 -1.417557 7.293578 
1 1 1    9   13    7 o  155.067   4.1483 10653.17  537.944 10500.73  656.046 10966.00  939.817  153.520   4.8127  156.615   6.7581 -3.095612 8.296596 
1 1 1    9   13    8 o  163.691   4.5824 12300.44  619.458 12930.12  760.153 11055.62  1068.79  170.314   5.0265  157.068   7.6634 13.24564 9.164783 
1 1 1    9   13    9 o  144.795   4.6016  9339.93  591.627  9339.93  591.627   0.0000   0.0000  144.795   4.6016  ?   ?       ?      ? 
1 1 1    9   13   10 o   85.817   2.1955  3274.97  167.296  3257.61  236.628  3292.31  236.555   85.590   3.1136   86.045   3.0961 -0.4554291 4.390951 
1 1 1    9   13   11 f   70.713   2.6727  2223.95  167.611  2074.14  233.781  2382.41  240.436   68.261   3.8570   73.166   3.7009 -4.904587 5.345389 
1 1 1    9   13   12 o   97.226   4.6273  4213.54  399.484  4213.54  399.484   0.0000   0.0000   97.226   4.6273  ?   ?       ?      ? 
1 1 1    9   13   14 o  107.369   2.5331  5132.07  241.460  5116.54  344.271  5147.10  338.749  107.206   3.6166  107.531   3.5478 -0.3251190 5.066193 
1 1 1    9   13   15 o  250.514   5.3574 28260.73  1188.93 26122.01  1684.31 30384.74  1678.51  240.927   7.8732  260.101   7.2677 -19.17415 10.71477 
1 1 1    9   13   16 o  137.089   3.0556  8393.93  371.205  7835.76  527.454  8941.67  522.506  132.544   4.4817  141.634   4.1547 -9.090698 6.111201 
1 1 1    9   13   17 o   62.002   2.4659  1709.04  135.758   0.0000   0.0000  1709.04  135.758  ?   ?    62.002   2.4659      ?      ? 
1 1 1    9   13   19 o   78.647   2.9972  2776.38  207.483  2607.52  308.923  2915.14  280.047   76.426   4.5522   80.868   3.9001 -4.441460 5.994424 
1 1 1    9   13   20 o   97.509   3.4188  4259.41  294.887  4141.27  432.836  4361.74  402.843   96.212   5.0665   98.807   4.5916 -2.595070 6.837568 
1 1 1    9   13   21 o   87.242   2.6480  3328.37  199.370  3126.39  250.533  3677.16  329.221   83.747   3.3691   90.738   4.0861 -6.991570 5.295956 
1 1 1    9   13   22 o  104.529   3.6769  4935.16  339.112  4561.45  495.642  5264.06  464.979  100.706   5.5428  108.352   4.8329 -7.645905 7.353887 
1 1 1    9   13   23 o   40.318   1.4856  722.315   52.792  732.002   79.896  714.807   70.334   40.553   2.2188   40.084   1.9761 0.4684830 2.971199 
1 1 1    9   13   24 o  137.778   3.8393  8531.75  449.402  8443.10  558.425  8694.70  757.088  137.089   4.5875  138.466   6.1577 -1.376343 7.678696 
1 1 1    9   13   25 o   33.917   2.0133  522.909   58.811  557.077   76.044  472.060   92.769   35.347   2.4228   32.486   3.2160 2.861248 4.026539 
1 1 1    9   13   26 o   82.706   2.7203  3127.62  189.998  3260.76  237.794  2892.57  315.964   85.351   3.1377   80.061   4.4446 5.290230 5.440553 
1 1 1    9   13   27 o   99.805   3.5928  4536.10  317.667  4384.81  460.061  4673.95  439.164   98.118   5.2806  101.492   4.8732 -3.373436 7.185565 
1 1 1    9   13   28 o   24.020   2.6417  288.057   49.595  197.103   82.201  340.115   62.189   20.454   4.6335   27.587   2.5388 -7.132967 5.283405 
1 1 1    9   13   29 o   67.350   1.9665  2030.43  116.971  2036.91  174.783  2025.17  157.421   67.418   2.9197   67.282   2.6350 0.1363373 3.932918 
1 1 1    9   13   30 o   65.713   1.9928  1941.48  115.209  1885.02  173.744  1985.79  153.913   64.812   3.0190   66.613   2.6021 -1.801147 3.985686 
1 1 1    9   13   31 o   11.795   2.3305   61.749   23.646   70.984   43.985   57.995   28.042   12.438   3.7053   11.152   2.8278 1.285940 4.661085 
1 1 1    9   13   32 o   38.960   1.7964  694.150   60.060  621.737   95.334  741.804   77.336   37.186   2.8872   40.734   2.1382 -3.547878 3.592739 
1 1 1    9   13   33 o   67.464   4.3540  2085.11  260.824  2085.11  260.824   0.0000   0.0000   67.464   4.3540  ?   ?       ?      ? 
1 1 1    9   13   34 o   26.667   2.9707  364.885   60.264  250.431  104.675  421.631   73.705   22.731   5.2861   30.603   2.7123 -7.872124 5.941322 
1 1 1    9   13   35 o   43.012   1.9145  832.648   70.109  845.261  117.429  825.662   87.395   43.163   3.0640   42.861   2.2963 0.3012810 3.828969 
1 1 1    9   13   36 o   13.699   2.5368   90.852   28.546   79.037   57.770   94.669   32.835   13.163   4.2980   14.236   2.6963 -1.073278 5.073694 
1 1 1    9   13   37 o   47.089   1.8503  990.385   76.345  1096.67  120.136  918.386   98.878   49.123   2.7542   45.055   2.4716 4.068531 3.700620 
1 1 1    9   13   38 o   33.293   1.8743  505.393   50.323  499.509   92.723  507.850   59.914   32.992   3.1651   33.595   2.0085 -0.6024742 3.748640 
1 1 1    9   14    0 o   36.155   2.5642  623.864   75.304  450.070  111.465  769.792  102.139   30.966   4.2886   41.344   2.8121 -0.000000 0.000000 
1 1 1    9   14    1 o  145.096   4.3828  9816.07  516.971  8301.57  901.276 10558.71  631.118  136.209   7.4519  153.984   4.6158 -17.77507 8.765673 
1 1 1    9   14    2 o  127.817   3.8856  7454.26  408.550  6823.00  714.080  7761.45  498.134  123.589   6.5070  132.046   4.2485 -8.457382 7.771188 
1 1 1    9   14    3 o   66.368   2.2022  1896.47  125.165  2188.91  212.400  1740.89  154.923   70.154   3.4097   62.582   2.7879 7.571751 4.404369 
1 1 1    9   14    4 o  230.662   7.0192 23987.72  1436.94 23032.11  2023.14 24960.55  2041.28  225.970   10.083  235.354   9.7678 -9.383789 14.03840 
1 1 1    9   14    5 o  148.641   6.9940  9966.21  922.502  9555.50  1304.22 10377.42  1305.01  145.528   10.093  151.754   9.6847 -6.225922 13.98791 
1 1 1    9   14    6 o   32.387   1.6066  474.147   44.822  339.777   62.957  612.260   63.827   27.650   2.5643   37.124   1.9363 -9.474735 3.213208 
1 1 1    9   14    7 o   20.329   1.6388  183.730   29.567  177.829   41.962  189.548   41.668   20.004   2.3623   20.654   2.2721 -0.6493359 3.277629 
1 1 1    9   14    8 o  187.834   4.0662 15750.74  678.180 15786.79  959.625 15714.76  958.560  188.049   5.7470  187.619   5.7538 0.4306793 8.132354 
1 1 1    9   14    9 o   98.530   2.8679  4255.00  239.338  4105.91  294.498  4545.01  410.749   96.067   3.4524  100.993   4.5804 -4.926285 5.735751 
1 1 1    9   14   10 o  163.332   4.4638 12135.13  605.739 12539.77  743.444 11336.00  1044.77  167.675   4.9934  158.989   7.4007 8.686691 8.927691 
1 1 1    9   14   11 o   60.599   2.6005  1632.42  139.927  1632.42  139.927   0.0000   0.0000   60.599   2.6005  ?   ?       ?      ? 
1 1 1    9   14   12 o  101.625   3.4323  4595.82  309.723  4595.82  309.723   0.0000   0.0000  101.625   3.4323  ?   ?       ?      ? 
1 1 1    9   14   13 o  333.153   8.9677 51638.06  2478.83 52949.02  3037.28 49023.11  4289.66  341.672   10.011  324.635   14.881 17.03702 17.93547 
1 1 1    9   14   14 o  261.304   8.0365 31182.07  1864.63 31351.19  2645.99 31015.23  2628.07  262.003   11.374  260.605   11.357 1.397064 16.07303 
1 1 1    9   14   15 o  167.655   3.6386 12556.17  541.434 13054.80  769.309 12066.77  762.148  170.968   5.0676  164.341   5.2229 6.627319 7.277259 
1 1 1    9   14   16 o  196.592   5.6278 18288.66  898.370 15003.60  1551.52 19945.55  1101.88  182.018   9.5997  211.165   5.8766 -29.14697 11.25562 
1 1 1    9   14   17 o   45.324   2.1769  913.027   87.608   0.0000   0.0000  913.027   87.608  ?   ?    45.324   2.1769      ?      ? 
1 1 1    9   14   18 o  226.144   6.0810 23290.14  1141.18 22763.55  1993.98 23546.64  1391.63  223.427   10.051  228.861   6.8480 -5.433975 12.16196 
1 1 1    9   14   19 o   82.769   2.6385  3016.48  181.152  3159.37  322.854  2950.83  218.849   84.123   4.3222   81.414   3.0273 2.708511 5.276964 
1 1 1    9   14   20 o  140.276   3.8853  8769.19  452.233  8998.54  801.075  8661.91  547.888  141.355   6.3823  139.197   4.4328 2.158264 7.770653 
1 1 1    9   14   21 o  107.533   2.5301  5153.04  241.387  5430.80  348.805  4897.75  334.397  110.312   3.5610  104.754   3.5951 5.558701 5.060171 
1 1 1    9   14   22 o   58.276   1.7881  1514.46   92.226  1490.97  135.447  1534.77  125.926   57.846   2.6370   58.706   2.4157 -0.8605156 3.576253 
1 1 1    9   14   23 o  139.350   3.8875  8779.81  458.362  8814.60  568.900  8715.45  773.837  140.097   4.5732  138.603   6.2877 1.493561 7.774933 
1 1 1    9   14   24 o   21.161   1.9352  204.744   32.474  211.194   38.473  188.766   60.556   21.781   1.9893   20.542   3.3200 1.238970 3.870361 
1 1 1    9   14   25 o   35.156   2.0021  555.164   61.002  566.227   78.625  538.434   96.692   35.624   2.4856   34.688   3.1393 0.9362068 4.004138 
1 1 1    9   14   26 o   10.246   2.7151   35.398   33.389   31.626   48.560   38.779   45.982   10.118   3.8711   10.374   3.8082 -0.2557354 5.430234 
1 1 1    9   14   27 o   41.435   2.1312  788.540   66.157  732.204  134.589  806.489   75.968   40.333   3.7581   42.537   2.0113 -2.204010 4.262479 
1 1 1    9   14   28 o   24.833   1.8995  274.471   41.137  209.269   55.868  351.686   60.798   21.611   2.9114   28.054   2.4407 -6.442820 3.799072 
1 1 1    9   14   29 o   29.507   2.5383  448.569   51.687  307.919  102.093  497.046   59.936   25.637   4.6563   33.378   2.0223 -7.741465 5.076522 
1 1 1    9   14   30 o   21.699   1.8479  209.924   33.700  213.947   58.126  207.888   41.360   21.824   2.9994   21.574   2.1591 0.2509518 3.695723 
1 1 1    9   14   31 o   83.952   2.3415  3213.67  172.563  2882.92  255.079  3492.77  234.322   79.803   3.5997   88.100   2.9954 -8.297234 4.682980 
1 1 1    9   14   32 o   8.7192   3.9885 -44.3913   69.247 -44.3913   69.247   0.0000   0.0000   8.7192   3.9885  ?   ?       ?      ? 
1 1 1    9   14   33 o   61.704   2.6018  1728.37  142.363  1777.58  207.791  1684.84  195.439   62.505   3.7439   60.903   3.6140 1.601875 5.203670 
1 1 1    9   14   34 o   41.008   1.6586  757.261   60.209  711.769   86.751  799.541   83.632   39.794   2.4551   42.222   2.2308 -2.427330 3.317208 
1 1 1    9   14   35 o   40.029   2.3859  763.675   72.747  672.180  141.618  796.473   84.789   38.000   4.1971   42.058   2.2704 -4.057709 4.771805 
1 1 1    9   14   36 o   34.736   1.7817  533.532   53.870  605.496   87.045  488.859   68.581   36.551   2.6820   32.921   2.3461 3.629448 3.563341 
1 1 1    9   14   37 o   23.949   2.0321  259.258   40.647  267.362   71.069  255.319   49.552   24.124   3.3178   23.775   2.3472 0.3490791 4.064148 
1 1 1    9   15    0 o   65.847   2.8710  1982.29  163.182  1622.04  236.809  2308.03  225.180   59.892   4.5118   71.803   3.5517 -0.000000 0.000000 
1 1 1    9   15    1 o   97.153   3.1203  4318.05  248.745  4523.42  303.195  3895.24  435.040  100.845   3.3860   93.461   5.2422 7.384392 6.240650 
1 1 1    9   15    2 f  255.496   7.7806 29265.91  1765.15   0.0000   0.0000 29265.91  1765.15  ?   ?   255.496   7.7806      ?      ? 
1 1 1    9   15    3 o  286.715   8.5466 36932.07  2175.85   0.0000   0.0000 36932.07  2175.85  ?   ?   286.715   8.5466      ?      ? 
1 1 1    9   15    4 o  124.419   4.4011  7083.02  468.281  4908.44  661.792  9263.62  662.706  104.709   7.1179  144.129   5.1783 -39.42052 8.802225 
1 1 1    9   15    5 f  156.199   5.2657 11080.63  717.343 13301.68  1007.03  8792.63  1022.09  172.464   6.5759  139.933   8.2259 32.53136 10.53133 
1 1 1    9   15    6 o   71.313   2.7896  2260.35  176.503  2168.40  243.842  2361.54  255.814   69.793   3.9347   72.834   3.9556 -3.040962 5.579291 
1 1 1    9   15    7 o  116.011   2.7275  5992.35  280.832  6226.77  398.231  5760.43  396.091  118.274   3.7919  113.749   3.9216 4.525391 5.455061 
1 1 1    9   15    8 o  124.414   2.8745  6895.29  317.296  7245.16  450.281  6550.22  447.182  127.558   3.9755  121.270   4.1528 6.287903 5.748956 
1 1 1    9   15    9 o  120.284   3.3480  6378.77  340.243  6223.46  418.451  6681.78  584.488  118.220   3.9863  122.347   5.3802 -4.126495 6.696034 
1 1 1    9   15   10 o   82.650   3.0657  3038.32  224.988  3038.32  224.988   0.0000   0.0000   82.650   3.0657  ?   ?       ?      ? 
1 1 1    9   15   11 o  153.345   4.8682 10492.29  662.862 10492.29  662.862   0.0000   0.0000  153.345   4.8682  ?   ?       ?      ? 
1 1 1    9   15   12 o  110.135   3.2203  5431.74  297.384  5477.53  365.681  5342.32  511.022  110.907   3.7133  109.363   5.2624 1.543922 6.440621 
1 1 1    9   15   13 o   85.093   4.2755  3228.04  323.047  3228.04  323.047   0.0000   0.0000   85.093   4.2755  ?   ?       ?      ? 
1 1 1    9   15   14 o   94.937   3.2751  4020.93  276.065  4001.67  387.386  4040.81  393.515   94.709   4.6065   95.166   4.6569 -0.4570694 6.550282 
1 1 1    9   15   15 o  183.393   8.0597 15141.46  1312.45   0.0000   0.0000 15141.46  1312.45  ?   ?   183.393   8.0597      ?      ? 
1 1 1    9   15   16 o  114.291   3.3865  5987.89  319.710  5386.93  551.643  6291.85  392.317  109.732   5.6616  118.849   3.7176 -9.116486 6.773015 
1 1 1    9   15   17 o  101.330   2.8361  4447.66  243.845  4160.94  299.009  5016.96  421.336   96.649   3.4842  106.011   4.4760 -9.362450 5.672255 
1 1 1    9   15   18 f   41.131   2.3442  813.304   72.101  641.178  140.519  874.815   84.001   37.902   4.1753   44.359   2.1327 -6.456635 4.688396 
1 1 1    9   15   19 o  167.112   4.6760 12662.81  646.278 12393.00  1137.38 12791.45  785.385  165.311   7.7485  168.914   5.2364 -3.602951 9.351995 
1 1 1    9   15   20 o   76.464   2.3076  2465.13  148.201  3046.14  265.708  2202.76  178.554   82.608   3.6224   70.319   2.8596 12.28901 4.615108 
1 1 1    9   15   21 o   49.473   1.9685  1091.10   85.459  1091.49  112.587  1090.57  131.267   49.498   2.5616   49.447   2.9897 0.5132294E-01 3.937024 
1 1 1    9   15   22 o   67.312   2.2876  2002.98  133.632  1932.16  170.358  2116.26  215.453   65.817   2.9150   68.807   3.5264 -2.990578 4.575250 
1 1 1    9   15   23 o   70.703   2.9384  2232.33  184.477  2232.33  184.477   0.0000   0.0000   70.703   2.9384  ?   ?       ?      ? 
1 1 1    9   15   24 o   83.460   2.6470  3039.94  189.877  2804.84  236.479  3466.55  318.548   79.131   3.3656   87.788   4.0865 -8.656555 5.294042 
1 1 1    9   15   25 o   54.716   2.5564  1349.25  123.263  1151.27  173.112  1552.86  175.554   50.587   3.8539   58.844   3.3598 -8.257072 5.112842 
1 1 1    9   15   26 o   91.351   2.8458  3724.98  213.272  3861.12  386.508  3665.38  255.727   92.279   4.7171   90.424   3.1850 1.854721 5.691658 
1 1 1    9   15   27 o   55.092   1.8096  1360.80   87.707  1328.53  132.496  1385.96  117.015   54.481   2.7389   55.703   2.3658 -1.222443 3.619177 
1 1 1    9   15   28 o   15.394   1.6590  105.897   22.672  103.335   32.057  108.462   32.069   15.206   2.3742   15.581   2.3179 -0.3750095 3.318079 
1 1 1    9   15   29 o   57.960   2.5543  1525.01  130.486  1404.37  191.426  1629.72  178.338   55.739   3.8677   60.182   3.3373 -4.442905 5.108522 
1 1 1    9   15   30 o   35.396   2.3921  589.044   61.173  524.772  129.153  607.632   69.458   33.921   4.2880   36.872   2.1215 -2.951553 4.784120 
1 1 1    9   15   31 o   62.848   2.6935  1769.30  149.000  1974.57  229.997  1620.85  195.594   65.902   3.9304   59.794   3.6839 6.108505 5.386963 
1 1 1    9   15   32 o   21.167   1.5557  200.593   29.232  203.955   41.173  197.176   41.511   21.348   2.1720   20.986   2.2277 0.3620853 3.111311 
1 1 1    9   15   33 o   50.548   2.2091  1100.03   86.326  1272.50  176.672  1045.93   98.942   52.810   3.7676   48.287   2.3076 4.523109 4.418166 
1 1 1    9   15   34 o   12.335   2.6785   28.058   26.748  150.434   70.975   7.8005   28.877   17.641   4.5128   7.0289   2.8865 10.61234 5.356936 
1 1 1    9   15   35 o   16.787   2.3925  149.061   32.299   87.051   56.766  178.748   39.277   13.644   4.2390   19.929   2.2195 -6.285173 4.784923 
1 1 1    9   15   36 o   33.901   1.8217  547.860   50.110  447.741   86.419  598.573   61.505   31.289   3.1106   36.514   1.8970 -5.225439 3.643380 
1 1 1    9   15   37 o   23.732   1.9706  246.697   40.716  317.626   65.523  202.083   51.966   26.402   2.7950   21.062   2.7787 5.339476 3.941190 
1 1 1    9   16    0 o   31.109   3.1920  443.466   86.046   0.0000   0.0000  443.466   86.046   31.109   3.1920   31.109   3.1920 -0.000000 0.000000 
1 1 1    9   16    1 o   49.593   2.3209  1202.75   91.467  811.666  153.476  1418.16  113.906   42.695   4.0484   56.492   2.2708 -13.79703 4.641770 
1 1 1    9   16    2 o   26.957   8.0838   27.076  335.949   7.0651  481.631   46.038  468.834   26.854   11.454   27.059   11.410 -0.2055664 16.16756 
1 1 1    9   16    3 o   35.210   1.6455  553.231   51.231  506.865   73.573  596.874   71.379   33.770   2.4536   36.650   2.1934 -2.880035 3.291048 
1 1 1    9   16    4 o  150.217   4.4024 10419.58  541.821  9198.00  943.487 11020.68  661.837  143.207   7.4197  157.226   4.7407 -14.01857 8.804874 
1 1 1    9   16    5 o  213.418   5.6901 20430.54  1014.94 20573.02  1764.44 20360.09  1240.76  213.543   9.3054  213.293   6.5512 0.2496643 11.38022 
1 1 1    9   16    6 o   72.470   2.9031  2360.67  184.701  2731.79  259.005  1976.65  263.464   78.340   3.7234   66.601   4.4551 11.73874 5.806159 
1 1 1    9   16    7 o  204.261   4.4299 18668.55  803.156 18111.07  1137.56 19222.66  1134.12  201.195   6.3675  207.328   6.1605 -6.133423 8.859869 
1 1 1    9   16    8 o  207.285   6.3583 19232.32  1170.29 19232.32  1170.29   0.0000   0.0000  207.285   6.3583  ?   ?       ?      ? 
1 1 1    9   16    9 o  189.470   5.8659 16055.74  986.867 16055.74  986.867   0.0000   0.0000  189.470   5.8659  ?   ?       ?      ? 
1 1 1    9   16   10 o   76.928   2.9465  2632.43  201.270  2632.43  201.270   0.0000   0.0000   76.928   2.9465  ?   ?       ?      ? 
1 1 1    9   16   11 o  114.786   3.8238  5896.11  388.821  5419.66  548.844  6376.16  550.915  110.096   5.6143  119.477   5.1930 -9.381569 7.647672 
1 1 1    9   16   12 o   43.572   2.0360  853.547   74.379  872.825   91.786  816.676  126.938   44.311   2.3328   42.834   3.3375 1.477192 4.071953 
1 1 1    9   16   13 o   85.513   3.1136  3273.68  234.499  2777.60  329.767  3781.15  333.529   78.906   4.7066   92.119   4.0775 -13.21268 6.227252 
1 1 1    9   16   14 o  156.342   4.9590 11004.49  684.784  9689.91  966.309 12330.69  970.565  146.834   7.4115  165.849   6.5906 -19.01520 9.917955 
1 1 1    9   16   15 f   98.480   3.3985  4338.16  295.887  3842.47  415.423  4848.56  421.540   92.732   5.0452  104.229   4.5548 -11.49707 6.797051 
1 1 1    9   16   16 o   91.952   4.6036  3776.52  375.872   0.0000   0.0000  3776.52  375.872  ?   ?    91.952   4.6036      ?      ? 
1 1 1    9   16   17 o  174.980   5.0751 14368.24  725.676 12296.65  1255.48 15407.57  889.272  164.520   8.5942  185.439   5.4007 -20.91954 10.15029 
1 1 1    9   16   18 o   88.595   2.7198  3442.09  198.360  3667.48  359.973  3343.81  237.706   90.556   4.4768   86.633   3.0901 3.922935 5.439688 
1 1 1    9   16   19 o  135.811   2.6787  8049.05  319.067  7012.75  413.937  9566.14  500.839  125.304   3.7203  146.317   3.8549 -21.01265 5.357378 
1 1 1    9   16   20 o   62.148   2.1853  1698.42  117.316  1621.36  148.043  1828.50  192.339   60.311   2.7644   63.984   3.3854 -3.673157 4.370686 
1 1 1    9   16   21 o  148.959   6.9428 10111.99  918.304 10111.99  918.304   0.0000   0.0000  148.959   6.9428  ?   ?       ?      ? 
1 1 1    9   16   22 o  108.185   3.7300  5287.06  357.973  5616.77  515.456  4979.89  497.521  111.464   5.2080  104.906   5.3411 6.558121 7.459909 
1 1 1    9   16   23 o   46.532   2.0749  941.589   83.366  863.541  104.516  1078.10  138.222   43.979   2.6764   49.085   3.1714 -5.105499 4.149759 
1 1 1    9   16   24 o   97.649   5.0466  4329.17  437.576  4329.17  437.576   0.0000   0.0000   97.649   5.0466  ?   ?       ?      ? 
1 1 1    9   16   25 o   66.233   2.4321  2007.43  130.740  1873.28  235.068  2067.51  157.316   64.443   4.1080   68.023   2.6046 -3.579742 4.864109 
1 1 1    9   16   26 o   65.059   1.9149  1901.15  110.170  1787.28  160.002  2003.81  151.919   63.172   2.8524   66.947   2.5556 -3.774521 3.829827 
1 1 1    9   16   27 o   23.441   2.3703  213.854   38.625  303.954   95.793  196.362   42.208   25.912   4.1634   20.970   2.2668 4.942244 4.740541 
1 1 1    9   16   28 o   40.562   2.1817  710.320   67.398  794.659  140.164  684.955   76.868   41.958   3.7622   39.165   2.2103 2.792118 4.363431 
1 1 1    9   16   29 o   9.2073   2.4999   30.912   23.769 -50.4001   75.287   39.914   25.051   9.0411   4.1442   9.3735   2.7972 -0.3323908 4.999845 
1 1 1    9   16   30 o   78.566   3.2479  2877.36  222.191  2471.29  331.910  3207.11  299.097   73.164   5.1090   83.967   4.0116 -10.80275 6.495759 
1 1 1    9   16   31 o   61.250   2.5548  1791.12  130.238  2040.87  166.004  1391.31  210.037   67.366   2.7752   55.135   4.2903 12.23112 5.109605 
1 1 1    9   16   32 o   43.800   1.6697  859.844   64.789  872.206   95.204  849.179   88.423   44.079   2.4324   43.521   2.2881 0.5582466 3.339491 
1 1 1    9   16   33 o   18.859   2.5395  139.698   26.323  202.600   84.597  132.955   27.698   20.475   4.7458   17.242   1.8091 3.232319 5.078939 
1 1 1    9   16   34 o   44.686   1.8227  895.747   71.125  943.520  112.380  863.825   91.864   45.606   2.7751   43.766   2.3639 1.840462 3.645454 
1 1 1    9   16   35 o   27.612   1.8374  337.601   44.011  381.664   71.841  311.128   55.684   28.979   2.7920   26.246   2.3894 2.733061 3.674824 
1 1 1    9   16   36 o   64.516   2.0018  1898.69  114.072  1866.80  169.369  1925.17  154.323   63.928   2.9837   65.103   2.6696 -1.174156 4.003658 
1 1 1    9   17    0 f   60.311   3.6736  1634.85  195.059   0.0000   0.0000  1634.85  195.059   60.311   3.6736   60.311   3.6736 -0.000000 0.000000 
1 1 1    9   17    1 o  126.240   4.2003  7174.17  465.432  8428.32  659.026  5926.13  657.418  137.400   5.4017  115.079   6.4337 22.32027 8.400635 
1 1 1    9   17    2 o   39.471   1.6636  691.592   58.234  740.940   83.810  645.526   80.975   40.831   2.3116   38.110   2.3929 2.720993 3.327113 
1 1 1    9   17    3 o  221.076   4.7698 21892.57  936.292 22130.36  1324.85 21655.31  1323.39  222.285   6.7123  219.867   6.7786 2.417755 9.539614 
1 1 1    9   17    4 o  131.442   3.0071  7701.25  350.686  8078.67  497.160  7327.49  494.740  134.659   4.1579  128.225   4.3453 6.433838 6.014122 
1 1 1    9   17    5 f  111.706   5.3431  5573.07  529.975   0.0000   0.0000  5573.07  529.975  ?   ?   111.706   5.3431      ?      ? 
1 1 1    9   17    6 o   85.019   3.1917  3235.46  240.002  2967.32  344.063  3489.57  334.948   81.555   4.7512   88.483   4.2632 -6.927879 6.383471 
1 1 1    9   17    8 o   92.435   4.6370  3811.49  380.591  3811.49  380.591   0.0000   0.0000   92.435   4.6370  ?   ?       ?      ? 
1 1 1    9   17    9 o   73.189   2.4260  2355.39  150.403  2290.15  185.373  2481.07  257.296   71.752   2.9096   74.626   3.8829 -2.874435 4.852057 
1 1 1    9   17   10 o  138.125   3.9955  8752.51  456.609  9185.75  560.962  7901.87  786.037  143.520   4.4019  132.730   6.6694 10.78931 7.991097 
1 1 1    9   17   11 o   96.339   3.0190  4247.41  241.090  4470.02  296.871  3816.24  413.169  100.219   3.3360   92.458   5.0327 7.761185 6.037950 
1 1 1    9   17   12 o  117.109   3.8854  6131.54  403.763  5866.65  570.241  6397.85  571.775  114.556   5.6060  119.662   5.3812 -5.106277 7.770802 
1 1 1    9   17   13 o   39.201   2.2318  682.981   77.591  665.871  106.676  702.202  113.064   38.682   3.1058   39.720   3.2058 -1.038204 4.463511 
1 1 1    9   17   14 o   97.031   3.0991  4377.41  246.802  4719.24  303.779  3713.69  423.297  102.944   3.3233   91.118   5.2319 11.82659 6.198133 
1 1 1    9   17   15 o   48.796   2.0087  1047.73   81.111  1027.39   97.822  1092.48  145.100   48.067   2.2919   49.526   3.2995 -1.458141 4.017440 
1 1 1    9   17   16 o   74.335   2.8330  2465.39  186.927  2377.89  261.458  2556.89  267.351   72.984   4.0345   75.687   3.9781 -2.702988 5.665920 
1 1 1    9   17   17 o   59.058   2.6543  1551.66  138.904  1635.71  204.620  1479.82  189.169   60.532   3.8070   57.584   3.6997 2.947861 5.308538 
1 1 1    9   17   18 o   45.322   1.5339  914.123   61.692  918.549   85.865  909.401   88.696   45.437   2.1282   45.206   2.2096 0.2305908 3.067880 
1 1 1    9   17   19 o   48.549   1.8296  1048.29   78.873  1048.29   78.873   0.0000   0.0000   48.549   1.8296  ?   ?       ?      ? 
1 1 1    9   17   20 o   73.767   2.9509  2427.67  193.286  2427.67  193.286   0.0000   0.0000   73.767   2.9509  ?   ?       ?      ? 
1 1 1    9   17   21 o   9.9209   2.4027   37.220   27.861   62.592   36.445   1.5373   43.220   11.691   3.3428   8.1508   3.4522 3.540299 4.805401 
1 1 1    9   17   22 o   32.502   2.1460  473.643   58.259  476.107   71.318  468.700  101.005   32.670   2.4585   32.334   3.5180 0.3352623 4.291911 
1 1 1    9   17   23 o   31.621   2.1641  470.566   53.234  398.673   99.805  499.152   62.934   29.778   3.7746   33.464   2.1180 -3.685572 4.328208 
1 1 1    9   17   24 o   43.229   2.2262  892.078   71.678  735.434  142.164  945.472   83.000   40.401   3.9629   46.058   2.0295 -5.656975 4.452394 
1 1 1    9   17   25 o   74.444   2.7406  2595.17  162.494  2275.11  295.942  2733.31  194.423   70.751   4.7107   78.136   2.8023 -7.384819 5.481198 
1 1 1    9   17   26 o   62.673   2.3334  1707.64  118.056  1904.22  223.839  1631.89  138.954   64.946   3.8815   60.401   2.5909 4.545105 4.666750 
1 1 1    9   17   27 o   92.536   2.3885  3845.60  195.714  3946.96  289.234  3759.99  265.811   93.621   3.4793   91.451   3.2734 2.170334 4.777083 
1 1 1    9   17   28 o   50.554   1.7374  1145.99   77.702  1123.67  114.287  1165.18  105.960   50.076   2.5703   51.033   2.3383 -0.9571571 3.474806 
1 1 1    9   17   29 f   39.805   1.8977  704.296   65.858  676.706   84.689  746.508  104.752   38.864   2.4541   40.746   2.8953 -1.882824 3.795428 
1 1 1    9   17   30 o   22.759   4.8992  247.481   96.075  247.481   96.075   0.0000   0.0000   22.759   4.8992  ?   ?       ?      ? 
1 1 1    9   17   31 f   66.841   1.9751  2003.64  116.830  2102.91  173.930  1922.03  157.704   68.319   2.8672   65.363   2.7172 2.955551 3.950174 
1 1 1    9   17   32 o   68.777   2.4971  2091.17  137.982  2304.94  262.637  2009.67  162.164   70.788   4.1784   66.766   2.7354 4.022194 4.994118 
1 1 1    9   17   33 o   28.447   1.6996  330.831   39.038  450.001   76.648  289.091   45.362   31.516   2.7390   25.378   2.0131 6.138023 3.399212 
1 1 1    9   17   34 o   26.741   1.6645  314.494   38.999  376.108   61.503  273.060   50.435   28.869   2.3992   24.613   2.3077 4.255867 3.328941 
1 1 1    9   17   35 o   29.246   1.8925  372.952   47.820  326.255   59.798  455.795   79.646   26.845   2.5086   31.646   2.8344 -4.800678 3.785072 
1 1 1    9   18    0 o  182.274   5.7049 14975.17  914.862 16682.79  1299.35 13296.36  1288.34  192.788   7.6173  171.760   8.4948 -0.000000 0.000000 
1 1 1    9   18    1 o   60.746   1.8473  1641.17   99.012  1894.12  142.568  1405.52  137.610   65.274   2.4598   56.218   2.7567 9.055180 3.694584 
1 1 1    9   18    2 o   55.612   2.1581  1396.37   99.625  1435.83  121.957  1317.22  172.719   56.832   2.4167   54.393   3.5761 2.439556 4.316163 
1 1 1    9   18    3 o   59.486   2.4313  1675.72  117.472  1873.95  145.320  1301.92  199.554   64.923   2.5208   54.049   4.1580 10.87388 4.862503 
1 1 1    9   18    4 o  165.751   3.6567 12272.38  537.945 12732.79  762.507 11816.16  759.042  168.863   5.0854  162.640   5.2560 6.223541 7.313445 
1 1 1    9   18    5 o  114.474   3.4370  5979.44  326.142  6236.93  400.535  5472.79  561.838  118.330   3.8121  110.618   5.7201 7.712227 6.873938 
1 1 1    9   18    6 f  125.733   4.1453  7046.61  462.794  7046.61  462.794   0.0000   0.0000  125.733   4.1453  ?   ?       ?      ? 
1 1 1    9   18    7 o   60.568   3.8723  1634.32  208.256  1634.32  208.256   0.0000   0.0000   60.568   3.8723  ?   ?       ?      ? 
1 1 1    9   18    8 o   21.679   3.4327  209.197   66.078   0.0000   0.0000  209.197   66.078  ?   ?    21.679   3.4327      ?      ? 
1 1 1    9   18    9 o  166.910   4.7915 12962.50  655.945 13861.39  805.005 11186.50  1131.53  176.193   5.1455  157.626   8.0845 18.56668 9.583050 
1 1 1    9   18   10 o   62.336   2.6222  1732.22  144.983  1815.33  204.235  1647.79  205.847   63.851   3.6023   60.822   3.8115 3.028446 5.244445 
1 1 1    9   18   11 o  237.057   7.3335 25626.57  1542.23 24386.93  2181.14 26865.96  2180.93  231.169   10.626  242.946   10.110 -11.77786 14.66704 
1 1 1    9   18   12 o  122.654   3.4956  6702.59  360.457  6658.73  442.835  6788.72  620.516  122.190   4.0815  123.118   5.6760 -0.9278793 6.991149 
1 1 1    9   18   13 o  124.881   3.5447  6961.02  371.967  6932.40  457.024  7017.19  640.195  124.648   4.1292  125.114   5.7626 -0.4664307 7.089310 
1 1 1    9   18   14 o   90.918   3.2453  3695.37  261.876  3558.35  369.449  3833.74  371.254   89.214   4.6638   92.622   4.5141 -3.408218 6.490607 
1 1 1    9   18   15 o  120.894   3.4900  6591.88  352.836  6685.31  433.483  6408.48  607.370  122.357   3.9899  119.432   5.7273 2.924675 6.980022 
1 1 1    9   18   16 o   31.781   2.4306  444.266   67.975  537.591  102.590  371.231   90.756   34.719   3.3278   28.842   3.5437 5.876545 4.861282 
1 1 1    9   18   17 o   72.649   2.4620  2349.36  150.608  2331.54  185.281  2384.08  258.571   72.314   2.8855   72.984   3.9899 -0.6698532 4.924004 
1 1 1    9   18   18 o   78.895   4.4049  2791.99  308.579  2791.99  308.579   0.0000   0.0000   78.895   4.4049  ?   ?       ?      ? 
1 1 1    9   18   19 o  114.191   3.8898  5887.55  394.168  6184.73  564.468  5604.73  550.662  117.026   5.4321  111.356   5.5691 5.670448 7.779671 
1 1 1    9   18   20 o   53.836   2.0875  1345.43   83.706  1391.57   96.175  1201.28  169.979   55.910   1.9373   51.763   3.6982 4.147083 4.174901 
1 1 1    9   18   21 o   24.415   1.4540  265.616   31.267  266.155   41.684  264.923   47.279   24.448   1.9202   24.381   2.1839 0.6723785E-01 2.908002 
1 1 1    9   18   22 o   47.085   2.3077  988.980   96.480   0.0000   0.0000  988.980   96.480  ?   ?    47.085   2.3077      ?      ? 
1 1 1    9   18   23 f   73.340   2.5725  2431.53  153.747  2383.47  278.120  2452.67  184.502   72.631   4.3125   74.050   2.8060 -1.418839 5.145029 
1 1 1    9   18   24 o   92.275   3.3720  3882.64  275.085  3743.06  403.726  4003.60  375.827   90.605   5.0182   93.945   4.5053 -3.339951 6.743914 
1 1 1    9   18   25 o   70.819   2.0077  2241.12  126.019  2336.57  185.122  2158.69  172.033   72.210   2.8872   69.428   2.7906 2.781944 4.015341 
1 1 1    9   18   26 o   54.168   1.8189  1307.17   86.931  1361.85  131.609  1264.84  115.784   55.150   2.6876   53.187   2.4517 1.962654 3.637800 
1 1 1    9   18   27 o   45.081   1.8558  935.476   71.742  798.698  112.194  1030.09   93.313   42.152   2.9975   48.009   2.1889 -5.856407 3.711676 
1 1 1    9   18   28 o   67.623   2.4383  2123.31  140.799  2320.20  181.630  1826.84  222.881   71.850   2.8469   63.396   3.9594 8.454033 4.876612 
1 1 1    9   18   29 o   51.076   1.8219  1164.55   81.632  1210.25  126.617  1132.04  106.788   51.891   2.7480   50.261   2.3928 1.630405 3.643738 
1 1 1    9   18   30 o   8.1207   2.3854   10.089   23.610   10.702   52.720   9.9353   26.405   9.3072   3.8684   6.9341   2.7922 2.373104 4.770839 
1 1 1    9   18   31 o   27.556   2.7984  383.453   50.367  303.806  111.583  403.834   56.445   25.086   5.1808   30.025   2.1172 -4.938957 5.596741 
1 1 1    9   18   32 o   27.361   1.8496  345.069   38.777  324.330   76.448  352.254   44.995   26.672   3.2280   28.050   1.8066 -1.377979 3.699103 
1 1 1    9   18   33 o   9.6489   1.6672   36.229   17.659   81.415   25.980  -2.5699   24.074   13.453   2.1748   5.8444   2.5276 7.608987 3.334495 
1 1 1    9   18   34 o   22.680   2.6279  216.004   41.346  288.231   96.824  199.897   45.724   24.336   4.6502   21.024   2.4493 3.312796 5.255832 
1 1 1    9   18   35 o   21.996   2.0025  219.933   32.537  221.750   68.715  219.407   36.941   21.893   3.5348   22.099   1.8826 -0.2062893 4.004902 
1 1 1    9   19    0 o   74.362   3.0113  2502.42  194.164  3023.36  276.968  1998.99  272.272   82.189   3.8139   66.535   4.6611 -0.000000 0.000000 
1 1 1    9   19    1 o  230.802   4.9946 23920.83  1023.54 23699.06  1448.13 24142.21  1446.89  229.720   7.0994  231.885   7.0271 -2.164612 9.989119 
1 1 1    9   19    2 f   56.295   1.7789  1407.41   88.810  1440.16  129.411  1378.25  122.100   56.912   2.5608   55.678   2.4697 1.233727 3.557706 
1 1 1    9   19    3 o   39.990   1.9905  695.334   68.558  650.148   85.803  775.114  114.012   38.240   2.5270   41.739   3.0762 -3.499336 3.981057 
1 1 1    9   19    4 o  122.892   4.2705  6731.84  466.008  6731.84  466.008   0.0000   0.0000  122.892   4.2705  ?   ?       ?      ? 
1 1 1    9   19    5 o   50.170   2.5206  1119.02  112.288  1119.02  112.288   0.0000   0.0000   50.170   2.5206  ?   ?       ?      ? 
1 1 1    9   19    6 o   66.520   2.4599  2021.07  136.236  2129.90  168.494  1815.59  231.526   69.206   2.7419   63.833   4.0848 5.373726 4.919719 
1 1 1    9   19    7 o   62.659   2.5006  1855.83  127.524  2070.48  157.856  1452.55  216.370   68.237   2.6053   57.081   4.2690 11.15679 5.001160 
1 1 1    9   19    8 o   17.605   3.6785  143.210   55.650  143.210   55.650   0.0000   0.0000   17.605   3.6785  ?   ?       ?      ? 
1 1 1    9   19    9 o  154.431   6.9523 10721.99  953.341   0.0000   0.0000 10721.99  953.341  ?   ?   154.431   6.9523      ?      ? 
1 1 1    9   19   10 o   53.735   3.5364  1286.44  168.736   0.0000   0.0000  1286.44  168.736  ?   ?    53.735   3.5364      ?      ? 
1 1 1    9   19   11 o   74.915   2.9044  2510.22  192.545  2742.16  271.886  2276.86  272.715   78.413   3.9049   71.417   4.3005 6.995895 5.808873 
1 1 1    9   19   12 o   85.700   2.7115  3254.05  196.059  3206.00  241.290  3347.43  336.350   84.837   3.2031   86.563   4.3759 -1.726845 5.422988 
1 1 1    9   19   13 o   55.062   2.0990  1309.81   96.984  1233.18  117.578  1472.91  171.547   52.643   2.5154   57.481   3.3610 -4.838245 4.198034 
1 1 1    9   19   14 f   37.961   1.9593  614.521   63.563  549.284   78.218  741.373  109.070   35.131   2.5075   40.791   3.0113 -5.660789 3.918579 
1 1 1    9   19   15 o   48.144   2.1170  1039.10   85.631  1051.04  105.600  1016.18  146.331   48.585   2.4478   47.704   3.4546 0.8810921 4.233925 
1 1 1    9   19   16 o   53.772   3.7708  1293.28  180.040  1293.28  180.040   0.0000   0.0000   53.772   3.7708  ?   ?       ?      ? 
1 1 1    9   19   17 o   42.016   2.1386  785.719   79.784  785.719   79.784   0.0000   0.0000   42.016   2.1386  ?   ?       ?      ? 
1 1 1    9   19   18 o   62.364   2.0692  1674.35   99.615  1614.64  114.334  1862.52  202.960   60.218   2.1383   64.511   3.5432 -4.293098 4.138413 
1 1 1    9   19   19 o   90.310   3.0831  3931.48  222.732  3016.03  385.997  4388.45  272.715   81.556   5.3302   99.064   3.1003 -17.50790 6.166256 
1 1 1    9   19   20 o   77.872   2.9137  2711.34  201.471   0.0000   0.0000  2711.34  201.471  ?   ?    77.872   2.9137      ?      ? 
1 1 1    9   19   21 o   75.650   2.8396  2838.99  168.728  1936.32  289.041  3305.58  207.811   65.304   4.9846   85.997   2.7214 -20.69292 5.679163 
1 1 1    9   19   22 o   66.267   1.9221  1955.84  112.864  2088.10  166.251  1842.79  153.712   68.333   2.7400   64.201   2.6964 4.132004 3.844205 
1 1 1    9   19   23 o   33.727   1.7125  506.684   50.584  517.524   78.648  499.036   66.060   34.017   2.6038   33.437   2.2250 0.5802193 3.424953 
1 1 1    9   19   24 o   18.209   2.2694  164.016   32.303  121.328   56.535  184.709   39.361   16.076   3.9814   20.343   2.1791 -4.266851 4.538754 
1 1 1    9   19   25 o   16.140   1.5869  116.643   21.869  117.457   27.452  115.229   36.179   16.231   1.9048   16.049   2.5387 0.1812172 3.173876 
1 1 1    9   19   26 o   15.893   2.6022  109.850   35.108  158.294   59.544   84.035   43.467   18.380   3.7749   13.407   3.5828 4.973024 5.204454 
1 1 1    9   19   27 o   45.455   2.1065  942.737   83.670  1031.07  112.468  833.250  125.209   47.938   2.6422   42.972   3.2814 4.965458 4.212950 
1 1 1    9   19   28 o   78.369   2.1419  2759.81  148.734  2877.80  219.131  2659.02  202.531   79.895   3.0889   76.843   2.9683 3.052101 4.283895 
1 1 1    9   19   29 o   25.972   2.4082  309.854   54.633  339.912   73.496  272.735   81.674   27.455   3.0148   24.488   3.7561 2.966515 4.816384 
1 1 1    9   19   30 f   31.043   2.2571  407.253   51.911  491.250  114.052  385.305   58.300   32.771   3.9194   29.315   2.2397 3.456499 4.514244 
1 1 1    9   19   31 f   20.274   2.9083  170.011   45.990  265.425   91.483  137.744   53.201   23.511   4.5467   17.037   3.6279 6.473194 5.816662 
1 1 1    9   19   32 o   47.335   1.7241  1010.19   72.330  1027.98  105.965  994.676   98.973   47.704   2.5016   46.966   2.3733 0.7388878 3.448278 
1 1 1    9   19   33 o   50.470   1.8990  1159.33   83.737  1138.02  129.842  1174.50  109.567   49.968   2.9264   50.972   2.4208 -1.003773 3.797958 
1 1 1    9   19   34 o   40.623   2.2189  743.835   67.175  780.170  141.390  733.242   76.341   40.908   3.8925   40.338   2.1314 0.5700531 4.437845 
1 1 1    9   20    0 o  181.591   5.7292 14859.28  917.584 15948.80  1297.68 13769.81  1297.64  188.389   7.7879  174.793   8.4050 -0.000000 0.000000 
1 1 1    9   20    1 o   66.111   1.9533  1944.12  114.621  2014.34  162.592  1874.75  161.610   67.299   2.7208   64.922   2.8034 2.377274 3.906697 
1 1 1    9   20    2 o  154.882   4.1969 10617.96  547.583 10363.10  671.461 11123.99  946.161  152.333   4.9641  157.430   6.7685 -5.098007 8.393741 
1 1 1    9   20    3 o   74.311   2.9444  2456.83  194.280  2456.83  194.280   0.0000   0.0000   74.311   2.9444  ?   ?       ?      ? 
1 1 1    9   20    4 o   93.737   2.9166  3940.04  228.908  3985.99  281.307  3849.97  393.827   94.619   3.3483   92.855   4.7766 1.763863 5.833203 
1 1 1    9   20    5 o   42.438   2.0833  805.420   74.701  814.718   92.678  788.174  126.214   42.804   2.4384   42.071   3.3786 0.7331009 4.166596 
1 1 1    9   20    6 o  187.401   5.1180 15933.86  800.311 16173.81  981.694 15458.39  1381.92  189.988   5.8192  184.813   8.4210 5.174973 10.23604 
1 1 1    9   20    7 o   91.678   3.2945  3754.52  268.181  3767.12  380.443  3742.07  378.098   91.830   4.6658   91.526   4.6524 0.3041840 6.588937 
1 1 1    9   20    8 f   84.318   3.1277  3174.63  234.090  3284.67  332.531  3066.52  329.596   85.772   4.3662   82.863   4.4796 2.909332 6.255398 
1 1 1    9   20    9 o   49.069   3.4581  1072.97  150.669  1072.97  150.669   0.0000   0.0000   49.069   3.4581  ?   ?       ?      ? 
1 1 1    9   20   10 o   92.837   4.8253  3857.15  397.767  3857.15  397.767   0.0000   0.0000   92.837   4.8253  ?   ?       ?      ? 
1 1 1    9   20   11 o   45.777   2.3066  927.399   93.412  853.506  125.797  1018.22  139.465   43.761   3.2374   47.794   3.2863 -4.033649 4.613106 
1 1 1    9   20   12 o  141.161   4.1276  9237.27  480.348  9763.22  589.923  8202.49  827.464  147.691   4.4984  134.630   6.9219 13.06154 8.255150 
1 1 1    9   20   13 o   76.485   2.6285  2670.86  167.177  2785.90  205.918  2448.43  286.333   79.049   2.9337   73.920   4.3624 5.128990 5.257079 
1 1 1    9   20   14 o   16.197   2.4796  133.786   33.257  158.962   40.247   79.589   59.050   18.894   2.3990   13.499   4.3403 5.394200 4.959190 
1 1 1    9   20   15 o   51.252   3.2858  1173.00  149.534  1173.00  149.534   0.0000   0.0000   51.252   3.2858  ?   ?       ?      ? 
1 1 1    9   20   16 o   86.392   3.2026  3333.85  245.680  3333.85  245.680   0.0000   0.0000   86.392   3.2026  ?   ?       ?      ? 
1 1 1    9   20   17 o   21.388   2.0278  190.049   36.745  160.017   44.546  253.994   65.001   18.937   2.6492   23.838   3.0709 -4.900984 4.055638 
1 1 1    9   20   18 f   37.481   1.7488  619.598   57.828  565.363   76.664  691.189   88.081   35.603   2.4251   39.358   2.5203 -3.755730 3.497572 
1 1 1    9   20   19 o   33.216   1.6662  486.245   48.763  446.636   64.261  540.011   74.870   31.645   2.2869   34.787   2.4239 -3.141268 3.332470 
1 1 1    9   20   20 o   66.614   1.9348  1990.94  113.946  1793.07  162.116  2184.12  160.188   63.306   2.8840   69.923   2.5800 -6.616661 3.869645 
1 1 1    9   20   21 o   33.067   1.5379  487.061   45.092  475.943   61.862  499.664   65.866   32.668   2.1326   33.466   2.2165 -0.7981529 3.075895 
1 1 1    9   20   22 o  143.225   3.7610  8992.46  458.233  8099.58  561.110 10780.30  793.988  133.447   4.7354  153.003   5.8443 -19.55553 7.521918 
1 1 1    9   20   23 o   31.016   1.7738  431.378   47.672  424.807   75.923  435.655   61.251   30.795   2.7765   31.237   2.2083 -0.4416161 3.547643 
1 1 1    9   20   24 o   58.051   1.8524  1494.71   95.051  1682.15  142.334  1343.84  127.698   61.307   2.6147   54.794   2.6246 6.512280 3.704721 
1 1 1    9   20   25 o   35.077   1.8783  569.044   55.654  617.793   70.619  489.139   90.412   37.183   2.1389   32.971   3.0882 4.212147 3.756623 
1 1 1    9   20   26 o   50.508   2.1519  1206.37   90.661  1367.35  115.470  947.636  146.391   55.264   2.3531   45.751   3.6035 9.513180 4.303771 
1 1 1    9   20   27 o   62.722   1.9574  1764.75  108.464  1803.28  162.482  1733.78  145.673   63.303   2.8907   62.140   2.6401 1.162846 3.914848 
1 1 1    9   20   28 o   54.658   2.7475  1357.94  132.921  1397.35  197.062  1325.05  180.045   55.339   4.0104   53.978   3.7565 1.361340 5.494939 
1 1 1    9   20   29 o   74.721   2.5989  2483.72  158.122  2699.47  293.249  2395.28  187.754   76.591   4.3119   72.852   2.9024 3.739555 5.197788 
1 1 1    9   20   30 o   31.158   1.8328  436.651   48.715  442.882   81.228  433.152   60.878   31.263   2.9261   31.053   2.2079 0.2096329 3.665635 
1 1 1    9   20   31 o   29.222   2.5476  405.643   61.567  354.135  104.476  433.047   76.205   27.545   4.2716   30.898   2.7776 -3.352850 5.095223 
1 1 1    9   20   32 o   31.089   2.4625  479.667   55.859  380.854  111.876  512.480   64.469   28.442   4.4298   33.735   2.1522 -5.293007 4.924953 
1 1 1    9   20   33 o   17.111   2.2018  143.437   30.777  161.199   38.777  113.203   50.592   18.892   2.3116   15.331   3.7480 3.561301 4.403503 
1 1 1    9   21    0 o   28.010   2.7276  369.119   63.851  345.014   91.002  392.493   89.613   26.971   4.0749   29.049   3.6270 -0.000000 0.000000 
1 1 1    9   21    1 o   92.117   2.8436  3762.39  220.362  3714.89  270.486  3856.14  380.004   91.325   3.3356   92.909   4.6062 -1.583580 5.687131 
1 1 1    9   21    2 o   54.944   2.5969  1342.95  126.694  1342.95  126.694   0.0000   0.0000   54.944   2.5969  ?   ?       ?      ? 
1 1 1    9   21    3 o  142.007   4.5860  9009.43  578.266  9009.43  578.266   0.0000   0.0000  142.007   4.5860  ?   ?       ?      ? 
1 1 1    9   21    4 o   86.393   3.1989  3334.24  245.382  3387.47  348.718  3282.05  345.351   87.078   4.5100   85.709   4.5378 1.368950 6.397856 
1 1 1    9   21    5 o  130.645   3.9228  7939.92  420.131  8485.51  515.293  6858.07  725.612  137.861   4.2095  123.429   6.6207 14.43208 7.845586 
1 1 1    9   21    6 o   38.719   2.3875  668.760   81.983  632.909  116.207  704.284  115.679   37.680   3.4732   39.757   3.2768 -2.076740 4.775032 
1 1 1    9   21    7 o   47.974   2.4590  1026.45  104.726  1009.29  148.892  1043.25  147.329   47.575   3.5246   48.374   3.4300 -0.7994423 4.918081 
1 1 1    9   21    8 o   56.101   2.1976  1379.35  103.597  1333.59  126.413  1472.92  180.780   54.738   2.6009   57.464   3.5430 -2.726563 4.395126 
1 1 1    9   21    9 o   98.143   4.9333  4317.34  429.913  4317.34  429.913   0.0000   0.0000   98.143   4.9333  ?   ?       ?      ? 
1 1 1    9   21   10 o   92.839   4.7464  3865.65  391.275  3865.65  391.275   0.0000   0.0000   92.839   4.7464  ?   ?       ?      ? 
1 1 1    9   21   11 o   24.236   2.1557  263.306   44.299  266.427   55.194  257.656   74.266   24.457   2.5416   24.016   3.4826 0.4404945 4.311385 
1 1 1    9   21   12 o   58.824   2.5843  1555.41  134.167  1721.91  187.683  1381.39  191.870   62.088   3.4043   55.560   3.8892 6.528244 5.168681 
1 1 1    9   21   13 o   34.887   3.5791  544.122  110.873  544.122  110.873   0.0000   0.0000   34.887   3.5791  ?   ?       ?      ? 
1 1 1    9   21   14 o   94.459   4.9001  4017.58  410.990  4017.58  410.990   0.0000   0.0000   94.459   4.9001  ?   ?       ?      ? 
1 1 1    9   21   15 o   49.927   2.1562  1115.05   90.651  1117.67  111.807  1110.02  154.865   50.064   2.5151   49.790   3.5029 0.2742310 4.312331 
1 1 1    9   21   16 o   69.706   2.3867  2132.06  140.513  2039.34  172.075  2317.61  243.426   67.561   2.8684   71.850   3.8155 -4.288666 4.773447 
1 1 1    9   21   17 o   83.599   3.2086  3171.18  235.851  2649.52  331.326  3707.04  335.807   76.485   4.8786   90.712   4.1691 -14.22712 6.417278 
1 1 1    9   21   18 o   20.375   2.2772  167.714   29.238  158.620   31.564  222.693   77.611   18.871   1.8836   21.879   4.1467 -3.007778 4.554453 
1 1 1    9   21   19 o   59.638   2.0394  1481.68   95.801  1367.02  110.297  1833.91  193.318   55.357   2.2439   63.919   3.4061 -8.561668 4.078829 
1 1 1    9   21   20 f   21.940   1.4614  213.831   26.918  212.111   33.006  217.246   46.515   21.824   1.7032   22.055   2.3752 -0.2309513 2.922723 
1 1 1    9   21   21 o   55.974   1.7806  1401.44   88.353  1385.27  128.239  1416.05  121.901   55.654   2.5950   56.293   2.4387 -0.6389809 3.561106 
1 1 1    9   21   22 o   16.632   2.1164  137.508   24.377  108.115   52.317  145.660   27.550   15.183   3.8694   18.081   1.7160 -2.898842 4.232794 
1 1 1    9   21   23 o   41.035   1.5084  745.046   54.534  701.748   71.972  803.419   83.567   39.657   2.0439   42.414   2.2189 -2.756622 3.016817 
1 1 1    9   21   24 o   53.625   2.1715  1313.80  100.578  1391.32  130.454  1200.19  157.932   55.700   2.6377   51.549   3.4503 4.150131 4.343038 
1 1 1    9   21   25 o   61.003   1.8781  1670.62  101.601  1654.61  147.034  1685.26  140.556   60.705   2.7277   61.301   2.5823 -0.5951233 3.756149 
1 1 1    9   21   26 o   47.986   1.7126  1031.29   72.939  1061.53  105.128  1003.21  101.282   48.662   2.4330   47.310   2.4110 1.351494 3.425258 
1 1 1    9   21   27 o   76.553   2.5910  2580.72  163.036  2881.45  299.210  2453.72  194.436   79.326   4.2479   73.779   2.9680 5.547104 5.182037 
1 1 1    9   21   28 o   37.581   2.3605  650.405   67.277  621.603  135.138  659.895   77.574   36.803   4.1353   38.358   2.2776 -1.554325 4.720994 
1 1 1    9   21   29 o   6.6529   1.8329   12.334   15.506   11.069   20.703   13.950   23.403   6.3977   2.5059   6.9081   2.6757 -0.5104280 3.665878 
1 1 1    9   21   30 o   20.455   2.8272  236.981   40.601  130.847   86.291  267.156   46.012   16.533   5.2396   24.376   2.1258 -7.842249 5.654387 
1 1 1    9   21   31 o   51.335   2.0638  1204.05   87.574  1189.74  154.460  1210.83  106.313   50.867   3.4198   51.803   2.3113 -0.9359665 4.127578 
1 1 1    9   21   32 o   12.077   3.0533   37.819   34.545  114.643   80.583   20.522   38.236   15.547   5.0761   8.6061   3.3947 6.941029 6.106614 
1 1 1    9   22    1 o   48.916   2.3499  1056.66  101.265  991.919  133.566  1144.18  155.302   47.178   3.1884   50.654   3.4529 -3.475338 4.699784 
1 1 1    9   22    2 o   54.176   2.2284  1295.48  101.612  1269.69  124.569  1346.75  175.656   53.409   2.6267   54.943   3.6005 -1.534752 4.456824 
1 1 1    9   22    3 o   85.031   2.7954  3263.60  197.669  3330.64  241.929  3128.98  342.844   86.451   3.1516   83.612   4.6179 2.838173 5.590826 
1 1 1    9   22    4 o  232.776   7.3216 25059.53  1513.24 25364.79  2141.38 24755.03  2138.70  234.245   10.295  231.307   10.413 2.937897 14.64320 
1 1 1    9   22    5 o   67.889   2.7972  2058.04  168.444  2193.20  241.301  1929.59  235.247   70.070   3.8783   65.708   4.0320 4.361954 5.594474 
1 1 1    9   22    6 o   48.529   2.1425  1058.44   85.512  1073.08  103.452  1026.84  151.939   49.101   2.3728   47.956   3.5681 1.145233 4.285057 
1 1 1    9   22    7 o   45.601   2.0417  885.265   79.755  780.521   98.372  1086.17  136.241   41.857   2.6468   49.346   3.1094 -7.488113 4.083345 
1 1 1    9   22    8 o  149.901   4.1780 10121.03  525.296 10048.50  644.063 10265.13  907.845  149.536   4.8506  150.267   6.8040 -0.7312927 8.355997 
1 1 1    9   22    9 o  108.586   3.4149  5505.40  304.078  5902.90  373.534  4724.45  523.564  114.903   3.6611  102.268   5.7656 12.63517 6.829786 
1 1 1    9   22   10 o  174.199   5.5079 13691.82  851.951 13691.82  851.951   0.0000   0.0000  174.199   5.5079  ?   ?       ?      ? 
1 1 1    9   22   11 o   10.236   2.3419   35.839   19.774   66.153   47.149   29.369   21.782   12.250   3.8721   8.2231   2.6353 4.026511 4.683754 
1 1 1    9   22   12 o   64.262   2.7699  1842.25  158.053  1842.25  158.053   0.0000   0.0000   64.262   2.7699  ?   ?       ?      ? 
1 1 1    9   22   13 o  103.474   5.2025  4845.75  478.002  4845.75  478.002   0.0000   0.0000  103.474   5.2025  ?   ?       ?      ? 
1 1 1    9   22   15 o   54.283   2.5395  1331.57  121.178  1246.03  181.149  1400.85  163.023   52.646   3.8751   55.919   3.2832 -3.273224 5.078994 
1 1 1    9   22   16 o   45.502   2.3294  950.548   91.777  785.627  137.734  1082.25  123.082   41.807   3.7102   49.197   2.8176 -7.389523 4.658810 
1 1 1    9   22   17 o   7.9485   2.2770   11.425   21.906   9.0838   25.125   18.846   44.731   6.7604   2.7232   9.1367   3.6501 -2.376355 4.553992 
1 1 1    9   22   18 o   14.934   2.6239  106.836   28.609  111.264   31.311   84.452   70.397   15.791   2.2330   14.078   4.7490 1.713388 5.247792 
1 1 1    9   22   19 o   44.227   2.0216  853.569   68.736  831.847   78.921  921.812  139.886   43.186   2.0581   45.268   3.4801 -2.082348 4.043130 
1 1 1    9   22   20 o  115.225   3.4106  6021.60  329.791  5963.91  404.512  6135.94  569.527  114.884   3.9654  115.565   5.5501 -0.6808853 6.821150 
1 1 1    9   22   21 o   47.233   1.5755  996.532   65.365  997.679   86.382  994.994   99.983   47.286   2.0574   47.181   2.3866 0.1044350 3.150941 
1 1 1    9   22   22 o   34.640   1.7387  550.169   46.992  565.745   55.116  508.701   89.928   35.627   1.7422   33.653   3.0094 1.974209 3.477377 
1 1 1    9   22   23 o   11.940   2.5597   62.813   28.921   76.727   46.758   54.191   36.806   12.902   3.8150   10.977   3.4138 1.924629 5.119383 
1 1 1    9   22   24 o   35.999   1.2432  561.604   39.160  476.988   50.528  688.875   61.969   32.702   1.7401   39.296   1.7760 -6.594021 2.486399 
1 1 1    9   22   25 o   67.527   2.0495  2063.78  122.170  1910.45  178.113  2200.02  167.889   65.084   3.0820   69.969   2.7023 -4.884834 4.098925 
1 1 1    9   22   26 o   45.125   2.4820  910.165   97.380  989.976  156.902  860.161  124.194   46.630   3.7895   43.620   3.2065 3.010361 4.964038 
1 1 1    9   22   27 o   9.2393   2.5701  -2.7957   24.539 -16.0593   26.636   71.598   63.083   5.4932   2.4976   12.985   4.4927 -7.492265 5.140285 
1 1 1    9   22   28 o   37.174   2.2806  647.006   66.208  590.225  125.596  668.856   77.912   35.779   3.9533   38.569   2.2750 -2.789822 4.561176 
1 1 1    9   22   29 o   12.100   2.5524   59.967   27.259   93.403   51.989   47.290   32.012   14.003   3.9886   10.197   3.1857 3.805658 5.104715 
1 1 1    9   22   30 o   22.687   1.5772  236.416   31.122  277.418   42.813  190.470   45.321   24.855   1.9399   20.520   2.4874 4.335020 3.154416 
1 1 1    9   22   31 f   35.235   2.8056  565.049   87.778  565.049   87.778   0.0000   0.0000   35.235   2.8056  ?   ?       ?      ? 
1 1 1    9   23    0 o   69.459   4.1263  2173.86  252.438   0.0000   0.0000  2173.86  252.438   69.459   4.1263   69.459   4.1263 -0.000000 0.000000 
1 1 1    9   23    1 o   66.488   2.9740  2024.33  169.325  2643.70  240.126  1411.77  238.803   76.920   3.5157   56.056   4.7977 20.86374 5.947927 
1 1 1    9   23    2 o  119.124   5.7203  6407.65  605.070   0.0000   0.0000  6407.65  605.070  ?   ?   119.124   5.7203      ?      ? 
1 1 1    9   23    3 o   92.312   4.7662  3828.27  390.673   0.0000   0.0000  3828.27  390.673  ?   ?    92.312   4.7662      ?      ? 
1 1 1    9   23    4 o  119.559   3.4047  6302.63  343.332  6050.80  420.167  6808.64  595.595  116.238   4.0709  122.880   5.4586 -6.642258 6.809471 
1 1 1    9   23    5 o   79.324   3.1284  2844.48  217.045  3435.63  308.977  2268.60  304.957   87.603   3.9721   71.045   4.8342 16.55834 6.256735 
1 1 1    9   23    6 o   28.865   2.0187  360.108   49.524  334.623   60.790  410.402   85.398   27.408   2.4979   30.322   3.1718 -2.914160 4.037318 
1 1 1    9   23    7 o   73.224   2.6447  2478.60  159.184  2630.29  195.176  2177.23  275.103   76.797   2.8622   69.650   4.4482 7.147209 5.289490 
1 1 1    9   23    8 o   48.286   2.1856  1073.07   85.161  1123.16  102.501  961.424  153.021   50.221   2.2986   46.351   3.7180 3.870033 4.371157 
1 1 1    9   23    9 o  167.805   7.7179 12973.97  1149.98 12973.97  1149.98   0.0000   0.0000  167.805   7.7179  ?   ?       ?      ? 
1 1 1    9   23   10 o   47.074   2.4993  988.128  104.469  988.128  104.469   0.0000   0.0000   47.074   2.4993  ?   ?       ?      ? 
1 1 1    9   23   11 f   25.652   3.3434  294.596   76.152  294.596   76.152   0.0000   0.0000   25.652   3.3434  ?   ?       ?      ? 
1 1 1    9   23   12 o   78.326   4.2899  2763.83  298.358   0.0000   0.0000  2763.83  298.358  ?   ?    78.326   4.2899      ?      ? 
1 1 1    9   23   13 o  112.881   3.9053  5809.23  390.742  6230.95  554.916  5394.50  550.298  117.041   5.3395  108.721   5.7003 8.320442 7.810519 
1 1 1    9   23   14 o   73.449   3.0213  2445.04  195.544  2095.57  275.726  2798.67  277.362   68.063   4.5623   78.836   3.9622 -10.77352 6.042649 
1 1 1    9   23   15 o   41.928   3.6132  790.074  134.519   0.0000   0.0000  790.074  134.519  ?   ?    41.928   3.6132      ?      ? 
1 1 1    9   23   16 o   23.481   2.8538  254.462   57.507  267.235   77.211  238.550   86.180   24.380   3.5666   22.583   4.4561 1.797461 5.707656 
1 1 1    9   23   17 o   32.783   2.1523  499.681   48.165  510.411   53.532  454.072  110.368   33.848   1.7811   31.717   3.9189 2.131050 4.304652 
1 1 1    9   23   18 o   32.217   1.6128  453.278   45.241  415.277   57.628  514.318   73.038   30.508   2.1273   33.926   2.4245 -3.418398 3.225519 
1 1 1    9   23   19 o   67.671   2.2789  2058.19  120.012  2058.13  139.545  2058.36  235.205   67.869   2.3155   67.473   3.9259 0.3969955 4.557865 
1 1 1    9   23   20 o   15.823   2.7263  120.509   32.908  126.251   36.744   97.232   73.981   16.802   2.4628   14.844   4.8646 1.957718 5.452506 
1 1 1    9   23   21 o   51.051   2.1451  1271.79   84.161  1401.31  100.225  962.045  154.986   56.020   2.0149   46.083   3.7876 9.936954 4.290217 
1 1 1    9   23   22 o   78.201   2.4215  2773.50  149.334  2785.99  175.204  2740.33  285.544   78.843   2.5026   77.560   4.1462 1.282333 4.842936 
1 1 1    9   23   23 o   39.290   1.5524  689.124   53.702  679.930   71.250  701.217   81.714   39.005   2.0572   39.574   2.3254 -0.5696602 3.104774 
1 1 1    9   23   24 o   40.918   2.3369  750.169   84.905   0.0000   0.0000  750.169   84.905  ?   ?    40.918   2.3369      ?      ? 
1 1 1    9   23   25 o   34.843   2.6821  717.024   59.569  284.674  105.742  918.023   72.098   24.348   5.0564   45.338   1.7909 -20.99048 5.364148 
1 1 1    9   23   26 o   12.710   2.9945   71.916   41.016   94.135   51.353   32.766   68.165   14.127   3.9434   11.292   4.5076 2.835038 5.989058 
1 1 1    9   23   27 o   37.837   1.6438  644.423   55.214  625.104   77.706  664.123   78.468   37.259   2.3487   38.415   2.3004 -1.156231 3.287628 
1 1 1    9   23   28 o   10.525   2.1271   49.421   20.841   37.849   27.046   66.336   32.699   9.2012   2.9352   11.850   3.0795 -2.648436 4.254267 
1 1 1    9   23   29 o   30.875   1.9269  436.009   52.367  402.438   77.357  464.407   71.147   29.715   2.9318   32.034   2.5013 -2.318928 3.853795 
1 1 1    9   23   30 f   34.106   2.7994  529.465   84.780  529.465   84.780   0.0000   0.0000   34.106   2.7994  ?   ?       ?      ? 
1 1 1    9   24    0 o  154.460   7.1176 10815.54  971.477   0.0000   0.0000 10815.54  971.477  154.460   7.1176  154.460   7.1176 -0.000000 0.000000 
1 1 1    9   24    1 o  126.614   4.2843  7280.18  480.725  6769.32  680.069  7790.38  679.626  122.072   6.2741  131.156   5.8358 -9.083809 8.568594 
1 1 1    9   24    2 o   50.947   2.5956  1162.92  117.187  1250.04  166.024  1076.43  165.432   52.865   3.5369   49.028   3.8000 3.836380 5.191290 
1 1 1    9   24    3 o   47.280   2.5511  1002.19  106.752  1098.26  151.326  907.013  150.617   49.556   3.4390   45.003   3.7692 4.553627 5.102297 
1 1 1    9   24    4 o   75.525   4.2593  2562.08  285.637   0.0000   0.0000  2562.08  285.637  ?   ?    75.525   4.2593      ?      ? 
1 1 1    9   24    5 o   98.586   3.5083  4386.61  307.076  4361.99  430.704  4412.06  437.930   98.313   4.9338   98.858   4.9889 -0.5445938 7.016534 
1 1 1    9   24    6 f   22.020   1.9878  208.079   33.019  200.975   37.496  232.618   69.687   21.246   1.9875   22.794   3.4431 -1.547348 3.975622 
1 1 1    9   24    7 o   79.491   2.6758  2856.13  177.212  2897.04  216.966  2774.14  307.148   80.503   3.0353   78.480   4.4076 2.022827 5.351634 
1 1 1    9   24    8 o   84.187   3.1583  3170.88  236.095  3170.88  236.095   0.0000   0.0000   84.187   3.1583  ?   ?       ?      ? 
1 1 1    9   24    9 o   28.526   2.4067  362.977   60.963  362.977   60.963   0.0000   0.0000   28.526   2.4067  ?   ?       ?      ? 
1 1 1    9   24   10 o   63.865   2.4231  1854.72  128.581  1905.11  157.577  1754.29  222.434   65.300   2.7177   62.430   4.0126 2.869545 4.846271 
1 1 1    9   24   11 o   77.522   3.0246  2713.62  208.031  2825.40  293.395  2600.61  295.013   79.158   4.1742   75.885   4.3782 3.272575 6.049188 
1 1 1    9   24   12 o   45.354   3.5224  923.764  141.852  923.764  141.852   0.0000   0.0000   45.354   3.5224  ?   ?       ?      ? 
1 1 1    9   24   13 o   39.274   2.5429  691.973   88.251  603.220  121.989  789.427  127.828   36.615   3.7521   41.932   3.4332 -5.317112 5.085733 
1 1 1    9   24   14 o   49.180   2.6294  1090.73  114.023  931.789  159.218  1258.07  163.368   45.453   3.9450   52.907   3.4775 -7.454075 5.258871 
1 1 1    9   24   15 o   51.751   2.1704  1165.54   92.247  1111.04  109.933  1295.24  169.588   49.858   2.4832   53.644   3.5603 -3.786037 4.340753 
1 1 1    9   24   16 o   26.022   1.9589  261.357   34.892  240.765   37.971  373.110   88.457   23.244   1.8398   28.800   3.4590 -5.556128 3.917857 
1 1 1    9   24   17 o   42.981   2.0931  813.748   71.825  795.110   84.302  863.105  137.190   42.192   2.2502   43.769   3.5300 -1.576363 4.186188 
1 1 1    9   24   18 o   29.140   2.1760  392.435   52.745  416.753   65.382  347.115   89.256   30.533   2.4116   27.747   3.6227 2.786346 4.351990 
1 1 1    9   24   19 o   46.441   1.7508  936.925   66.056  897.240   78.123  1036.45  123.718   44.838   1.9622   48.044   2.9001 -3.205532 3.501559 
1 1 1    9   24   20 o   38.330   2.0293  656.304   69.069  656.304   69.069   0.0000   0.0000   38.330   2.0293  ?   ?       ?      ? 
1 1 1    9   24   21 o   54.097   2.1448  1307.56   86.767  1299.03   98.830  1336.26  181.230   53.917   2.0643   54.278   3.7603 -0.3616104 4.289659 
1 1 1    9   24   22 o   28.927   1.5216  373.529   38.591  369.251   50.580  379.488   59.699   28.746   1.9816   29.108   2.3097 -0.3621807 3.043277 
1 1 1    9   24   23 o   29.038   2.1081  402.009   50.178  315.364   83.850  450.349   62.630   26.363   3.5820   31.714   2.2240 -5.351871 4.216298 
1 1 1    9   24   24 o   53.598   2.1660  1325.35   97.889  1393.09  122.668  1206.59  162.428   55.687   2.4808   51.509   3.5513 4.177303 4.331998 
1 1 1    9   24   25 o   64.309   2.0296  1761.11  104.763  1629.77  122.146  2126.55  203.751   60.245   2.2833   68.372   3.3561 -8.126240 4.059216 
1 1 1    9   24   26 o   37.791   2.3056  682.045   67.230  717.526   79.060  589.372  127.771   39.931   2.2297   35.651   4.0362 4.280483 4.611189 
1 1 1    9   24   27 o   33.823   2.4381  545.123   67.876  588.099   83.960  464.048  115.321   36.051   2.6228   31.594   4.1107 4.457363 4.876190 
1 1 1    9   24   28 o   34.092   2.1878  523.705   66.227  523.705   66.227   0.0000   0.0000   34.092   2.1878  ?   ?       ?      ? 
1 1 1    9   24   29 o   47.575   2.4723  1024.98  104.441  1024.98  104.441   0.0000   0.0000   47.575   2.4723  ?   ?       ?      ? 
1 1 1    9   25    0 o   33.741   3.7041  526.031  107.568   0.0000   0.0000  526.031  107.568   33.741   3.7041   33.741   3.7041 -0.000000 0.000000 
1 1 1    9   25    1 o  125.650   4.3030  7228.49  478.354  7927.04  677.121  6532.51  675.869  131.896   5.7816  119.404   6.3747 12.49239 8.606006 
1 1 1    9   25    2 o   30.931   2.5741  434.955   69.280  532.640   97.860  336.798   98.096   34.497   3.1948   27.366   4.0370 7.131266 5.148167 
1 1 1    9   25    3 o   57.842   2.7401  1509.20  139.971  1335.49  198.528  1680.90  197.375   54.478   4.1041   61.207   3.6317 -6.729076 5.480207 
1 1 1    9   25    4 f   11.774   2.8772   48.619   40.643  -4.9258   60.461   92.764   54.898   9.3401   4.0226   14.207   4.1148 -4.866796 5.754344 
1 1 1    9   25    5 o   70.450   2.9757  2245.52  185.153  1993.49  262.983  2493.23  260.723   66.451   4.4570   74.449   3.9440 -7.997688 5.951422 
1 1 1    9   25    8 o   46.240   2.4660  954.554  101.248  954.554  101.248   0.0000   0.0000   46.240   2.4660  ?   ?       ?      ? 
1 1 1    9   25    9 o   43.759   2.2510  899.946   79.974  975.294   97.827  748.130  138.862   46.748   2.3567   40.770   3.8358 5.978226 4.501963 
1 1 1    9   25   10 o   81.920   3.1663  3027.86  229.661  2723.85  316.477  3366.04  333.794   77.548   4.5961   86.293   4.3563 -8.745117 6.332550 
1 1 1    9   25   11 o  116.240   5.7652  6199.26  595.057  6199.26  595.057   0.0000   0.0000  116.240   5.7652  ?   ?       ?      ? 
1 1 1    9   25   12 o   59.692   2.7683  1608.70  146.598  1528.36  206.991  1689.56  207.654   58.173   4.0072   61.211   3.8205 -3.038235 5.536611 
1 1 1    9   25   13 o   20.236   3.9692  191.053   68.771  191.053   68.771   0.0000   0.0000   20.236   3.9692  ?   ?       ?      ? 
1 1 1    9   25   14 o   35.066   2.3025  566.973   65.544  590.628   79.151  515.357  116.921   36.351   2.4522   33.782   3.8978 2.568417 4.605006 
1 1 1    9   25   15 o   28.921   2.1896  375.146   46.165  374.802   52.115  376.402   99.498   28.984   2.0249   28.858   3.8829 0.1258278 4.379195 
1 1 1    9   25   16 f   67.222   2.2996  2006.10  118.053  1982.09  135.558  2081.47  240.179   66.609   2.2919   67.835   3.9875 -1.225342 4.599233 
1 1 1    9   25   17 o   37.442   1.6408  620.170   50.588  609.178   60.793  644.919   91.221   36.957   1.8526   37.927   2.7087 -0.9696922 3.281641 
1 1 1    9   25   18 o   28.239   1.7584  355.673   44.092  355.673   44.092   0.0000   0.0000   28.239   1.7584  ?   ?       ?      ? 
1 1 1    9   25   19 f   43.796   3.7083  869.377  144.207  869.377  144.207   0.0000   0.0000   43.796   3.7083  ?   ?       ?      ? 
1 1 1    9   25   20 o   59.302   2.4477  1617.26  119.766  1665.59  146.072  1518.13  209.199   60.895   2.7015   57.709   4.0825 3.185253 4.895417 
1 1 1    9   25   21 o   45.453   2.2969  948.279   85.622  973.979  103.817  893.617  151.407   46.591   2.5095   44.314   3.8478 2.276867 4.593823 
1 1 1    9   25   22 o   20.661   2.5106  194.663   33.896  193.214   37.248  201.642   81.758   20.784   2.0183   20.538   4.5978 0.2457542 5.021256 
1 1 1    9   25   23 o   30.853   2.1600  419.489   50.939  409.139   58.363  452.584  104.365   30.214   2.1754   31.491   3.7323 -1.277458 4.320008 
1 1 1    9   25   24 f   46.827   2.0632  968.073   71.351  948.128   80.608  1040.26  153.346   45.997   1.9736   47.657   3.6238 -1.660381 4.126360 
1 1 1    9   25   25 o   13.998   1.8025   97.366   20.059  110.937   24.709   71.136   34.351   15.738   1.7681   12.258   3.1416 3.480043 3.604962 
1 1 1    9   25   26 o   46.423   2.0345  948.035   68.922  924.812   77.446  1036.45  151.118   45.400   1.9211   47.446   3.5870 -2.046303 4.069055 
1 1 1    9   25   27 o   46.287   1.9809  981.014   75.803  993.302   92.197  955.378  133.169   46.945   2.2118   45.628   3.2869 1.316059 3.961755 
1 1 1    9   25   28 o   8.8288   2.1030   32.965   23.027 -49.8477   50.050   55.202   25.936   6.8463   3.2187   10.811   2.7076 -3.964937 4.206052 
1 1 1    9   26    0 o   20.692   4.7274  218.808   75.672   0.0000   0.0000  218.808   75.672   20.692   4.7274   20.692   4.7274 -0.000000 0.000000 
1 1 1    9   26    1 o   27.600   2.5969  343.491   63.351  380.056   89.466  306.719   89.720   29.096   3.4629   26.103   3.8709 2.993505 5.193779 
1 1 1    9   26    2 o   72.458   3.0325  2380.85  193.561  2733.83  274.744  2033.00  272.739   77.900   3.9720   67.016   4.5834 10.88404 6.065001 
1 1 1    9   26    3 o   19.043   2.9850  170.960   49.309  199.188   69.100  141.673   70.384   20.708   3.9011   17.378   4.5190 3.329773 5.969939 
1 1 1    9   26    4 o   72.677   3.0129  2386.65  194.296  2298.18  275.837  2473.77  273.727   71.311   4.3562   74.042   4.1635 -2.730453 6.025852 
1 1 1    9   26    5 o   49.641   3.7786  1108.94  166.552  1108.94  166.552   0.0000   0.0000   49.641   3.7786  ?   ?       ?      ? 
1 1 1    9   26    6 o   12.734   4.1698   70.496   54.362   70.496   54.362   0.0000   0.0000   12.734   4.1698  ?   ?       ?      ? 
1 1 1    9   26    7 o   48.882   2.6043  1076.70  112.657  1186.54  160.313  969.532  158.348   51.378   3.5141   46.386   3.8445 4.991489 5.208518 
1 1 1    9   26    8 o   74.796   4.3242  2532.90  287.191   0.0000   0.0000  2532.90  287.191  ?   ?    74.796   4.3242      ?      ? 
1 1 1    9   26    9 o  118.200   5.8180  6431.48  610.633   0.0000   0.0000  6431.48  610.633  ?   ?   118.200   5.8180      ?      ? 
1 1 1    9   26   10 o   72.847   4.3121  2403.76  278.922  2403.76  278.922   0.0000   0.0000   72.847   4.3121  ?   ?       ?      ? 
1 1 1    9   26   11 o   35.094   2.0375  515.680   55.323  481.657   63.203  627.174  114.414   32.851   2.1667   37.336   3.4512 -4.485176 4.074950 
1 1 1    9   26   12 o   32.710   2.1728  486.962   52.208  492.341   59.290  468.392  110.154   33.221   2.0099   32.199   3.8528 1.022648 4.345551 
1 1 1    9   26   13 o   18.205   3.3257  153.563   51.778  153.563   51.778   0.0000   0.0000   18.205   3.3257  ?   ?       ?      ? 
1 1 1    9   26   14 o   28.120   3.4302  356.128   85.647  356.128   85.647   0.0000   0.0000   28.120   3.4302  ?   ?       ?      ? 
1 1 1    9   26   15 o   24.739   1.4088  266.595   27.799  258.519   32.545  288.391   53.462   24.092   1.5214   25.387   2.3716 -1.295271 2.817673 
1 1 1    9   26   16 o   27.018   2.7166  327.661   65.172  327.661   65.172   0.0000   0.0000   27.018   2.7166  ?   ?       ?      ? 
1 1 1    9   26   17 o   78.389   3.1236  2768.66  217.416  2768.66  217.416   0.0000   0.0000   78.389   3.1236  ?   ?       ?      ? 
1 1 1    9   26   18 o   57.426   2.2939  1527.08   97.308  1560.27  111.115  1417.87  201.557   59.071   2.1184   55.781   4.0694 3.290443 4.587766 
1 1 1    9   26   19 o   49.032   2.3568  1112.42   94.645  1156.95  115.069  1019.28  166.408   50.771   2.5525   47.294   3.9626 3.476654 4.713524 
1 1 1    9   26   20 o   16.642   3.4074  130.191   53.607  108.725   74.589  153.126   77.097   15.386   4.8708   17.897   4.7663 -2.511013 6.814885 
1 1 1    9   26   21 o   12.788   2.5845   79.330   25.092   84.831   26.715   38.123   73.118   13.759   2.1867   11.817   4.6838 1.941864 5.169064 
1 1 1    9   26   22 o   65.172   2.4415  1982.46  118.747  2025.89  136.266  1845.37  242.092   67.163   2.2849   63.180   4.3153 3.983047 4.882913 
1 1 1    9   26   23 o   56.684   1.6858  1445.02   83.287  1430.73  107.718  1466.25  131.331   56.417   2.1503   56.952   2.5970 -0.5349350 3.371689 
1 1 1    9   26   24 o   53.548   1.6934  1294.19   79.479  1298.89  104.513  1287.75  122.392   53.732   2.1906   53.364   2.5830 0.3680534 3.386803 
1 1 1    9   26   25 o   48.448   1.6018  1066.96   68.307  1153.25   93.353  967.514  100.212   50.633   2.0764   46.262   2.4396 4.370827 3.203566 
1 1 1    9   26   26 o   11.772   1.9218   80.731   17.852   94.079   19.867   24.781   40.675   14.503   1.5428   9.0414   3.5204 5.461228 3.843613 
1 1 1    9   26   27 o   11.420   3.1145   33.686   40.148   79.621   79.743   18.089   46.466   13.760   5.0205   9.0791   3.6871 4.680908 6.228981 
1 1 1    9   27    0 o   55.245   3.9148  1386.29  189.820   0.0000   0.0000  1386.29  189.820   55.245   3.9148   55.245   3.9148 -0.000000 0.000000 
1 1 1    9   27    1 o   48.438   2.6571  1062.76  113.295  1225.96  160.680  901.391  159.771   52.209   3.4660   44.667   4.0283 7.542240 5.314185 
1 1 1    9   27    2 o   55.212   2.7280  1377.69  133.258  1518.65  189.187  1238.89  187.731   58.062   3.6696   52.362   4.0377 5.699604 5.456047 
1 1 1    9   27    3 o   36.074   3.6058  585.959  115.501  585.959  115.501   0.0000   0.0000   36.074   3.6058  ?   ?       ?      ? 
1 1 1    9   27    4 o   26.070   3.7052  306.257   85.771  306.257   85.771   0.0000   0.0000   26.070   3.7052  ?   ?       ?      ? 
1 1 1    9   27    5 o   33.459   2.5555  504.637   75.748  463.604  106.722  546.294  107.531   32.070   3.7478   34.849   3.4750 -2.779621 5.110912 
1 1 1    9   27    6 o   84.313   3.3474  3245.23  249.107  2843.03  351.956  3648.96  352.625   78.932   5.0217   89.694   4.4276 -10.76115 6.694815 
1 1 1    9   27    7 o   20.245   3.3446  197.630   58.898  222.300   77.648  164.203   90.383   21.818   4.1598   18.672   5.2385 3.146324 6.689177 
1 1 1    9   27    8 o   72.385   4.2866  2376.59  275.517   0.0000   0.0000  2376.59  275.517  ?   ?    72.385   4.2866      ?      ? 
1 1 1    9   27    9 o   65.197   4.1011  1925.08  237.414   0.0000   0.0000  1925.08  237.414  ?   ?    65.197   4.1011      ?      ? 
1 1 1    9   27   10 f   53.132   3.8550  1275.29  181.872   0.0000   0.0000  1275.29  181.872  ?   ?    53.132   3.8550      ?      ? 
1 1 1    9   27   11 o   69.001   4.1945  2159.73  256.994   0.0000   0.0000  2159.73  256.994  ?   ?    69.001   4.1945      ?      ? 
1 1 1    9   27   12 o   84.214   3.3275  3249.73  248.268  3022.89  352.470  3473.09  349.754   81.194   4.8889   87.234   4.5153 -6.040161 6.655072 
1 1 1    9   27   13 o   63.139   2.4396  1784.48  127.488  1755.90  154.023  1846.67  227.195   62.536   2.7738   63.743   4.0141 -1.206890 4.879192 
1 1 1    9   27   14 o   13.499   3.5771   85.387   43.565   85.387   43.565   0.0000   0.0000   13.499   3.5771  ?   ?       ?      ? 
1 1 1    9   27   15 o   25.236   2.5884  285.642   58.000  285.642   58.000   0.0000   0.0000   25.236   2.5884  ?   ?       ?      ? 
1 1 1    9   27   16 o   81.163   2.8295  3164.65  169.504  3317.41  195.113  2694.59  342.260   85.986   2.5555   76.340   5.0492 9.646484 5.659020 
1 1 1    9   27   17 o   87.099   2.8497  3575.39  186.999  3690.25  216.113  3233.16  373.046   90.621   2.6858   83.577   5.0268 7.044106 5.699303 
1 1 1    9   27   18 o   50.833   2.2454  1149.99   92.795  1124.11  110.337  1212.53  171.521   50.045   2.4830   51.621   3.7420 -1.576450 4.490855 
1 1 1    9   27   19 o   70.827   2.5532  2256.72  151.106  2205.15  183.946  2363.72  264.980   69.882   2.9644   71.771   4.1579 -1.888748 5.106483 
1 1 1    9   27   20 o   39.943   2.1897  715.571   77.663  715.571   77.663   0.0000   0.0000   39.943   2.1897  ?   ?       ?      ? 
1 1 1    9   27   21 o   30.932   2.9859  519.430   66.223  626.851   80.712  298.151  115.841   37.292   2.4375   24.573   5.4516 12.71825 5.971741 
1 1 1    9   27   22 o   42.844   2.7244  848.967  103.590  886.137  147.550  812.837  145.470   43.795   3.7943   41.894   3.9106 1.901299 5.448771 
1 1 1    9   27   23 o   34.160   1.6725  525.237   47.274  523.105   57.264  529.802   83.771   34.150   1.8885   34.169   2.7610 -0.1982498E-01 3.345082 
1 1 1    9   27   24 o   23.613   1.8352  239.625   29.400  232.724   32.232  273.789   71.718   22.805   1.5917   24.421   3.3073 -1.615688 3.670428 
1 1 1    9   27   25 o   62.896   2.1211  1724.89  106.611  1623.89  124.369  2004.77  207.028   59.941   2.3367   65.851   3.5407 -5.909439 4.242214 
1 1 1    9   28    1 o   42.438   3.6867  812.577  138.925  812.577  138.925   0.0000   0.0000   42.438   3.6867  ?   ?       ?      ? 
1 1 1    9   28    2 o   50.630   3.7974  1157.67  170.717  1157.67  170.717   0.0000   0.0000   50.630   3.7974  ?   ?       ?      ? 
1 1 1    9   28    3 o   73.950   3.0776  2482.45  202.072  2519.66  286.733  2445.74  284.822   74.507   4.3340   73.393   4.3705 1.114494 6.155115 
1 1 1    9   28    4 o   23.911   3.0881  256.027   63.412  203.061   82.581  332.132   98.988   20.739   4.6044   27.082   4.1164 -6.342489 6.176169 
1 1 1    9   28    5 o   78.770   3.3560  2868.23  229.104  2166.69  323.737  3572.07  324.268   68.725   5.3051   88.815   4.1118 -20.09006 6.712026 
1 1 1    9   28    6 o   56.626   2.9012  1461.75  143.362  1140.72  200.058  1800.62  205.541   50.079   4.4989   63.173   3.6642 -13.09401 5.802316 
1 1 1    9   28    7 o   40.234   3.9279  732.836  140.327   0.0000   0.0000  732.836  140.327  ?   ?    40.234   3.9279      ?      ? 
1 1 1    9   28    8 o   17.118   5.2393  135.896   87.088   0.0000   0.0000  135.896   87.088  ?   ?    17.118   5.2393      ?      ? 
1 1 1    9   28    9 o   46.118   2.6615  965.573  108.752  1020.95  152.260  907.901  155.385   47.508   3.6094   44.729   3.9124 2.779682 5.322978 
1 1 1    9   28   10 o   22.838   2.9873  241.320   58.574  239.404   77.059  243.940   90.142   22.978   3.7768   22.697   4.6295 0.2807655 5.974674 
1 1 1    9   28   11 o   31.696   2.4970  496.273   62.771  346.142  106.508  576.170   77.698   27.528   4.3573   35.863   2.4400 -8.334488 4.993962 
1 1 1    9   28   12 o   29.407   3.9928  393.302  104.258   0.0000   0.0000  393.302  104.258  ?   ?    29.407   3.9928      ?      ? 
1 1 1    9   28   14 o   11.799   2.9688   56.441   37.143   62.912   43.669   39.514   70.632   11.824   3.7252   11.774   4.6235 0.5002022E-01 5.937512 
1 1 1    9   28   15 o   23.053   2.7825  239.055   56.956  239.055   56.956   0.0000   0.0000   23.053   2.7825  ?   ?       ?      ? 
1 1 1    9   28   16 f   41.227   2.3010  806.659   72.014  846.606   83.891  694.784  140.392   43.480   2.1729   38.974   4.0568 4.505547 4.602073 
1 1 1    9   28   17 f   46.106   2.2284  958.002   81.800  952.732   96.290  971.665  155.052   46.074   2.3536   46.138   3.7847 -0.6362915E-01 4.456875 
1 1 1    9   28   18 o   24.908   2.1633  258.151   32.172  250.608   34.291  313.602   92.973   23.690   1.6301   26.126   4.0078 -2.435579 4.326606 
1 1 1    9   28   19 o   38.165   2.2059  680.267   58.895  692.125   65.924  633.386  131.081   39.304   1.8889   37.026   3.9871 2.278786 4.411884 
1 1 1    9   28   20 o   49.251   2.2596  1151.40   93.641  1282.07  119.647  944.819  150.434   53.258   2.5301   45.243   3.7446 8.014656 4.519229 
1 1 1    9   28   21 o   12.641   2.2750   72.543   25.430   96.485   40.390   56.819   32.733   14.257   3.2612   11.024   3.1728 3.233110 4.549959 
1 1 1    9   28   22 o   24.127   1.8264  261.125   39.129  261.125   39.129   0.0000   0.0000   24.127   1.8264  ?   ?       ?      ? 
1 1 1    9   28   23 o   13.760   2.2338   85.405   27.294   85.405   27.294   0.0000   0.0000   13.760   2.2338  ?   ?       ?      ? 
1 1 1    9   28   24 o   64.066   2.9840  1960.41  166.487  1590.31  240.354  2301.76  230.831   57.737   4.6882   70.394   3.6929 -12.65705 5.968025 
1 1 1    9   29    1 o   14.056   4.4900   88.837   63.272   0.0000   0.0000   88.837   63.272  ?   ?    14.056   4.4900      ?      ? 
1 1 1    9   29    2 o   56.825   4.0046  1467.21  202.060   0.0000   0.0000  1467.21  202.060  ?   ?    56.825   4.0046      ?      ? 
1 1 1    9   29    3 o   8.7015   2.6903  -7.7860   38.205   4.8637   46.476 -34.1479   67.092   8.5529   3.5988   8.8501   3.9999 -0.2972002 5.380562 
1 1 1    9   29    4 o   66.989   3.1338  2074.68  182.264  1580.08  256.599  2578.33  258.938   58.606   4.9309   75.372   3.8690 -16.76533 6.267630 
1 1 1    9   29    5 o   21.022   3.2327  227.037   59.491  294.969   76.117  120.406   95.365   25.560   3.3537   16.483   5.5275 9.077641 6.465395 
1 1 1    9   29    6 o   31.107   4.2026  441.118  116.082   0.0000   0.0000  441.118  116.082  ?   ?    31.107   4.2026      ?      ? 
1 1 1    9   29    7 o   84.094   3.3529  3247.45  250.312  3172.96  354.032  3321.90  353.958   83.096   4.7982   85.092   4.6847 -1.995247 6.705860 
1 1 1    9   29    8 o   25.823   2.2971  302.861   49.051  295.143   86.249  306.551   59.634   25.501   3.8090   26.145   2.5688 -0.6437778 4.594238 
1 1 1    9   29    9 o   44.386   2.7498  892.549  107.754  768.312  148.171  1032.00  156.983   41.071   4.0630   47.701   3.7063 -6.630215 5.499522 
1 1 1    9   29   10 o   71.752   3.0906  2359.40  196.670  2236.90  278.796  2480.75  277.476   69.833   4.4961   73.671   4.2417 -3.838142 6.181219 
1 1 1    9   29   11 o   40.666   3.6728  750.829  132.619  750.829  132.619   0.0000   0.0000   40.666   3.6728  ?   ?       ?      ? 
1 1 1    9   29   12 o   32.345   3.9178  476.678  112.521  476.678  112.521   0.0000   0.0000   32.345   3.9178  ?   ?       ?      ? 
1 1 1    9   29   13 o   32.251   2.2413  466.288   53.756  463.042   61.096  477.414  113.119   32.162   2.1394   32.341   3.9391 -0.1789169 4.482599 
1 1 1    9   29   14 o   52.086   2.5221  1219.12  115.207  1144.46  149.775  1327.29  180.293   50.228   3.3582   53.944   3.7640 -3.716328 5.044297 
1 1 1    9   29   15 o   21.312   2.7217  220.772   40.439  227.661   45.586  195.324   87.612   22.526   2.2791   20.099   4.9434 2.426886 5.443468 
1 1 1    9   29   16 o   36.198   2.1873  588.161   70.304  588.161   70.304   0.0000   0.0000   36.198   2.1873  ?   ?       ?      ? 
1 1 1    9   29   17 o   10.952   2.2285   65.391   19.925   74.033   20.834 -27.1830   68.190   12.856   1.8251   9.0484   4.0662 3.807673 4.457032 
1 1 1    9   29   18 o   42.013   2.3407  839.989   75.818  877.801   88.947  739.504  144.999   44.146   2.2691   39.881   4.0947 4.265202 4.681347 
1 1 1    9   29   19 o   17.037   2.7208  115.909   31.418  105.792   34.091  172.949   80.947   15.300   2.5094   18.775   4.8284 -3.474848 5.441531 
1 1 1    9   29   20 o   18.126   2.6707  139.249   32.979  130.718   36.085  182.503   81.253   17.008   2.3893   19.244   4.7773 -2.235178 5.341497 
1 1 1    9   29   21 o   43.073   2.7078  842.754  103.562  842.754  103.562   0.0000   0.0000   43.073   2.7078  ?   ?       ?      ? 
1 1 1    9   29   22 o   27.891   3.8911  363.028   96.365  363.028   96.365   0.0000   0.0000   27.891   3.8911  ?   ?       ?      ? 
1 1 1    9   30    0 o   64.527   4.2613  1898.76  241.715   0.0000   0.0000  1898.76  241.715   64.527   4.2613   64.527   4.2613 -0.000000 0.000000 
1 1 1    9   30    1 o   58.160   2.9453  1544.52  151.236  1341.29  211.169  1758.53  216.699   54.140   4.3926   62.179   3.9249 -8.038208 5.890662 
1 1 1    9   30    2 o   37.314   2.7795  635.829   90.207  481.268  124.684  805.590  130.671   32.441   4.3285   42.188   3.4883 -9.746864 5.559088 
1 1 1    9   30    3 o   61.225   4.1571  1710.86  225.997   0.0000   0.0000  1710.86  225.997  ?   ?    61.225   4.1571      ?      ? 
1 1 1    9   30    5 o   59.329   4.1490  1607.52  218.573   0.0000   0.0000  1607.52  218.573  ?   ?    59.329   4.1490      ?      ? 
1 1 1    9   30    6 f   42.680   2.7563  832.975  103.925  880.068  142.828  779.989  151.501   44.032   3.6531   41.327   4.1285 2.704525 5.512680 
1 1 1    9   30    7 o   22.436   3.2926  237.906   62.361  232.065   80.258  246.807   99.066   22.190   4.2277   22.682   5.0488 -0.4919853 6.585109 
1 1 1    9   30    8 o   32.910   2.7912  491.040   81.196  466.752  108.807  521.562  121.975   32.023   3.8266   33.797   4.0645 -1.774773 5.582373 
1 1 1    9   30    9 o   39.845   3.8357  723.475  135.706  723.475  135.706   0.0000   0.0000   39.845   3.8357  ?   ?       ?      ? 
1 1 1    9   30   10 o   24.513   3.8330  274.161   83.429  274.161   83.429   0.0000   0.0000   24.513   3.8330  ?   ?       ?      ? 
1 1 1    9   30   11 o   27.841   2.9559  364.347   70.390  406.138   96.521  316.873  102.875   29.860   3.6404   25.823   4.6580 4.037321 5.911820 
1 1 1    9   30   12 o   9.1946   2.8004  -1.3308   39.865  -2.0610   49.620  -0.0014   66.953   8.4829   3.6488   9.9063   4.2491 -1.423444 5.600739 
1 1 1    9   30   13 o   15.200   2.3918  107.714   30.781  115.691   49.858  102.801   39.127   15.605   3.6612   14.795   3.0785 0.8098049 4.783501 
1 1 1    9   30   14 o   44.296   2.5281  959.174   88.181  1050.19  106.334  758.741  157.795   48.253   2.4818   40.339   4.4053 7.913471 5.056296 
1 1 1    9   30   15 o   51.454   2.3752  1207.94  101.501  1199.11  123.361  1226.44  178.593   51.444   2.7006   51.464   3.9082 -0.1944733E-01 4.750495 
1 1 1    9   30   16 o   34.171   2.7942  552.955   82.607  652.912  113.009  438.262  121.053   37.757   3.3708   30.585   4.4574 7.171524 5.588399 
1 1 1    9   30   17 o   10.035   2.8175   47.048   26.135   47.048   26.135   0.0000   0.0000   10.035   2.8175  ?   ?       ?      ? 
1 1 1    9   30   18 o   26.595   2.2310  287.987   44.217  261.408   49.463  393.714   98.652   24.065   2.3148   29.126   3.8145 -5.060987 4.461947 
1 1 1    9   30   19 o   20.122   4.7039  199.256   82.540  199.256   82.540   0.0000   0.0000   20.122   4.7039  ?   ?       ?      ? 
1 1 1    9   30   20 o   34.849   3.8561  566.286  119.325  566.286  119.325   0.0000   0.0000   34.849   3.8561  ?   ?       ?      ? 
1 1 1    9   31    0 o   19.782   5.8831  218.218   89.930   0.0000   0.0000  218.218   89.930   19.782   5.8831   19.782   5.8831 -0.000000 0.000000 
1 1 1    9   31    1 o   23.651   3.2844  267.461   67.108  179.201   94.315  357.966   95.508   19.283   5.3304   28.019   3.8389 -8.735954 6.568865 
1 1 1    9   31    2 o   22.625   3.2970  242.460   65.215  180.794   91.363  306.517   93.117   19.363   5.2027   25.886   4.0512 -6.522503 6.593958 
1 1 1    9   31    3 o   45.881   2.7739  960.236  112.926  915.603  156.649  1008.53  162.941   44.766   3.9409   46.995   3.9047 -2.228874 5.547735 
1 1 1    9   31    4 o   21.038   5.0670  213.792   93.526   0.0000   0.0000  213.792   93.526  ?   ?    21.038   5.0670      ?      ? 
1 1 1    9   31    5 o   22.053   5.1960  235.569  100.075   0.0000   0.0000  235.569  100.075  ?   ?    22.053   5.1960      ?      ? 
1 1 1    9   31    6 o   34.788   2.8412  545.818   87.763   0.0000   0.0000  545.818   87.763  ?   ?    34.788   2.8412      ?      ? 
1 1 1    9   31    7 o   36.412   3.7577  605.416  121.494  605.416  121.494   0.0000   0.0000   36.412   3.7577  ?   ?       ?      ? 
1 1 1    9   31    8 o   6.7820   3.2025 -55.7665   50.540 -55.7665   50.540   0.0000   0.0000   6.7820   3.2025  ?   ?       ?      ? 
1 1 1    9   31    9 o   27.132   3.1763  342.288   74.108  281.687   99.601  417.443  110.918   24.187   4.8070   30.078   4.1531 -5.890532 6.352579 
1 1 1    9   31   10 o   14.431   3.5951   87.512   57.037   72.219   75.816  107.455   86.577   13.417   4.8953   15.444   5.2663 -2.026528 7.190112 
1 1 1    9   31   11 f   17.214   3.2937  143.888   51.678  130.880   72.603  157.246   73.573   16.452   4.7224   17.976   4.5926 -1.523560 6.587376 
1 1 1    9   31   12 o   29.555   2.6332  447.725   50.886  475.859   57.285  342.474  110.799   32.558   1.9815   26.551   4.8795 6.007565 5.266490 
1 1 1    9   31   13 o   30.467   2.7554  494.923   54.869  541.812   62.440  335.995  114.956   34.736   2.0244   26.197   5.1255 8.539547 5.510791 
1 1 1    9   31   14 o   48.509   2.3359  1059.21   93.867  1026.92  113.190  1130.30  167.973   47.601   2.6780   49.417   3.8280 -1.815750 4.671765 
1 1 1    9   31   15 o   12.105   3.2620   52.838   48.518   57.689   64.789   46.646   73.207   12.172   4.5111   12.039   4.7130 0.1330328 6.524028 
1 1 1    9   31   16 o   37.749   2.7362  661.973   91.660  655.458  127.236  669.001  132.157   37.580   3.8130   37.917   3.9253 -0.3371391 5.472349 
1 1 1    9   31   17 o   6.4977   3.0716 -51.1865   46.723 -51.1865   46.723   0.0000   0.0000   6.4977   3.0716  ?   ?       ?      ? 
1 1 1    9   32    0 o   11.047   5.8069   82.129   75.459   0.0000   0.0000   82.129   75.459   11.047   5.8069   11.047   5.8069 -0.000000 0.000000 
1 1 1    9   32    1 o   51.487   2.9115  1230.64  131.906  1046.31  186.298  1415.94  186.788   47.447   4.4220   55.526   3.7885 -8.079632 5.822921 
1 1 1    9   32    2 o   33.834   2.8875  529.601   86.458  479.813  121.908  579.984  122.636   32.171   4.2676   35.497   3.8908 -3.326221 5.775052 
1 1 1    9   32    3 o   19.138   5.1090  179.185   88.446   0.0000   0.0000  179.185   88.446  ?   ?    19.138   5.1090      ?      ? 
1 1 1    9   32    4 o   29.097   3.0180  392.736   77.880  367.056  107.906  420.657  112.518   28.088   4.3265   30.106   4.2090 -2.017887 6.036087 
1 1 1    9   32    5 o   18.450   4.5690  165.472   74.459  165.472   74.459   0.0000   0.0000   18.450   4.5690  ?   ?       ?      ? 
1 1 1    9   32    6 o   22.038   3.2978  260.442   63.977  354.534   82.556  118.984  101.225   27.833   3.3405   16.243   5.6870 11.58976 6.595536 
1 1 1    9   32    7 o   34.794   4.2462  564.837  131.188   0.0000   0.0000  564.837  131.188  ?   ?    34.794   4.2462      ?      ? 
1 1 1    9   32    8 o   41.405   4.1153  797.338  151.300   0.0000   0.0000  797.338  151.300  ?   ?    41.405   4.1153      ?      ? 
1 1 1    9   32    9 o   19.490   3.6705  189.689   65.643  225.302   89.563  148.356   96.489   21.466   4.8173   17.515   5.5394 3.950356 7.341084 
1 1 1    9   32   10 o   31.766   2.4901  482.305   64.723  411.211  111.172  518.756   79.605   29.687   4.2174   33.844   2.6489 -4.157066 4.980258 
1 1 1    9   32   11 o   18.544   3.0299  199.057   47.341  239.092   54.349   73.155   96.381   22.959   2.6660   14.129   5.4418 8.830096 6.059772 
1 1 1    9   32   12 o   10.499   3.1085   16.292   45.857   14.823   55.502   19.451   81.404   9.5946   3.9769   11.404   4.7787 -1.809152 6.217070 
1 1 1    9   32   13 o   19.743   3.5552  193.197   62.504  182.030   86.902  205.166   89.965   19.151   5.0413   20.334   5.0142 -1.182907 7.110357 
1 1 1    9   32   14 o   15.011   3.3300  109.215   50.783  134.444   65.804   72.062   79.853   16.587   4.3968   13.434   5.0024 3.152366 6.660031 
1 1 1    9   32   15 o   33.761   4.0430  534.033  121.200  534.033  121.200   0.0000   0.0000   33.761   4.0430  ?   ?       ?      ? 
1 1 1    9   33    0 f   5.9357   4.0331 -32.7390   64.343   0.0000   0.0000 -32.7390   64.343   5.9357   4.0331   5.9357   4.0331 -0.000000 0.000000 
1 1 1    9   33    1 o   25.978   3.4369  329.693   76.529  280.189  113.268  371.271  103.805   23.715   5.4878   28.242   4.1394 -4.527178 6.873893 
1 1 1    9   33    3 o   37.061   4.0588  638.723  133.567  638.723  133.567   0.0000   0.0000   37.061   4.0588  ?   ?       ?      ? 
1 1 1    9   33    4 o   24.615   3.3860  297.391   71.795  358.127   99.282  230.815  103.946   27.746   4.0299   21.485   5.4425 6.260941 6.772038 
1 1 1    9   33    5 o   31.507   3.2760  488.856   85.632  607.041  117.736  356.121  124.773   36.251   3.6576   26.763   5.4359 9.487820 6.551932 
1 1 1    9   33    6 o   27.630   3.2722  368.728   77.586  395.829  105.471  336.770  114.534   29.120   4.0791   26.140   5.1177 2.979771 6.544422 
1 1 1    9   33    7 o   22.172   3.4201  254.379   68.179  350.608   91.470  134.084  102.271   27.507   3.7451   16.838   5.7238 10.66837 6.840123 
1 1 1    9   33    8 o   13.086   3.4415   67.909   52.743   74.937   66.891   56.356   85.757   13.150   4.6220   13.022   5.1002 0.1280527 6.882934 
1 1 1    9   33   10 o   23.421   5.2434  273.958  106.330   0.0000   0.0000  273.958  106.330  ?   ?    23.421   5.2434      ?      ? 
1 1 1    9   33   11 o   20.445   5.4438  211.192  100.582   0.0000   0.0000  211.192  100.582  ?   ?    20.445   5.4438      ?      ? 
1 1 1    9   34    2 o   23.158   3.4840  264.907   69.442  261.836   98.082  267.992   98.329   23.012   4.9472   23.304   4.9070 -0.2920189 6.968013 
1 1 1    9   34    3 o   16.830   3.6701  135.609   61.076  102.388   83.146  174.543   90.011   14.962   5.1590   18.698   5.2213 -3.735549 7.340113 
1 1 1    9   34    4 o   47.323   2.9306  1052.30  122.932  1112.45  173.109  991.091  174.607   48.779   3.9967   45.868   4.2872 2.911373 5.861167 
1 1 1    9   34    5 o   19.036   3.7615  180.043   65.733  163.714   87.794  200.874   99.161   18.124   5.1903   19.948   5.4457 -1.823555 7.522931 
1 1 1    9   34    6 o   35.594   3.0768  612.104   94.232  748.939  130.397  462.534  136.329   40.173   3.6555   31.016   4.9502 9.157310 6.153645 
1 1 1   10    0    0 o  589.589   24.730 156172.30 12895.08 156172.30 12895.08   0.0000   0.0000  589.589   24.730  589.589   24.730 -0.000000 0.000000 
1 1 1   10    0    1 o  223.730   6.7078 22305.00  1329.86 22305.00  1329.86   0.0000   0.0000  223.730   6.7078  223.730   6.7078 -0.000000 0.000000 
1 1 1   10    0    2 o  240.471   7.1875 25771.90  1531.61 25771.90  1531.61   0.0000   0.0000  240.471   7.1875  240.471   7.1875 -0.000000 0.000000 
1 1 1   10    0    3 o  102.618   3.4023  4726.71  306.598  5301.07  433.499  4151.84  433.692  108.967   4.4977   96.270   5.1063 -0.000000 0.000000 
1 1 1   10    0    4 o  150.261   4.6703 10101.33  619.571  9517.17  875.874 10686.37  876.539  145.854   6.7966  154.668   6.4074 -0.000000 0.000000 
1 1 1   10    0    5 o   79.280   3.9236  2812.06  274.661  2812.06  274.661   0.0000   0.0000   79.280   3.9236   79.280   3.9236 -0.000000 0.000000 
1 1 1   10    0    6 o  173.064   7.5029 13392.94  1148.05 13392.94  1148.05   0.0000   0.0000  173.064   7.5029  173.064   7.5029 -0.000000 0.000000 
1 1 1   10    0    7 o  573.757   24.310 149352.59 12334.57 149352.59 12334.57   0.0000   0.0000  573.757   24.310  573.757   24.310 -0.000000 0.000000 
1 1 1   10    0    8 o  389.194   16.418 68102.22  5650.68 68102.22  5650.68   0.0000   0.0000  389.194   16.418  389.194   16.418 -0.000000 0.000000 
1 1 1   10    0    9 o  308.741   13.058 42749.95  3565.22 42749.95  3565.22   0.0000   0.0000  308.741   13.058  308.741   13.058 -0.000000 0.000000 
1 1 1   10    0   10 o   47.895   3.0109  1030.78  126.888   0.0000   0.0000  1030.78  126.888   47.895   3.0109   47.895   3.0109 -0.000000 0.000000 
1 1 1   10    0   11 o   41.416   2.8770  772.768  104.629   0.0000   0.0000  772.768  104.629   41.416   2.8770   41.416   2.8770 -0.000000 0.000000 
1 1 1   10    0   12 o  588.133   25.198 158692.00 13104.23   0.0000   0.0000 158692.00 13104.23  588.133   25.198  588.133   25.198 -0.000000 0.000000 
1 1 1   10    0   13 f  258.924   11.032 30110.32  2525.87   0.0000   0.0000 30110.32  2525.87  258.924   11.032  258.924   11.032 -0.000000 0.000000 
1 1 1   10    0   14 o   40.711   2.0679  750.448   73.499  679.791  104.880  818.638  103.032   38.754   3.0932   42.669   2.7455 -0.000000 0.000000 
1 1 1   10    0   15 o  139.360   6.1992  8693.89  763.659   0.0000   0.0000  8693.89  763.659  139.360   6.1992  139.360   6.1992 -0.000000 0.000000 
1 1 1   10    0   16 o  176.479   5.4561 13975.91  850.861 13531.67  1205.43 14417.02  1201.18  173.634   7.8551  179.323   7.5744 -0.000000 0.000000 
1 1 1   10    0   17 o  127.378   5.7871  7267.54  651.475  7267.54  651.475   0.0000   0.0000  127.378   5.7871  127.378   5.7871 -0.000000 0.000000 
1 1 1   10    0   18 o   59.115   2.3990  1568.78  124.915  1553.32  178.896  1583.48  174.499   58.817   3.4526   59.414   3.3316 -0.000000 0.000000 
1 1 1   10    0   19 f  191.374   8.3378 16457.38  1410.72 16457.38  1410.72   0.0000   0.0000  191.374   8.3378  191.374   8.3378 -0.000000 0.000000 
1 1 1   10    0   20 o   47.425   3.4255  1015.31  142.520  1015.31  142.520   0.0000   0.0000   47.425   3.4255   47.425   3.4255 -0.000000 0.000000 
1 1 1   10    0   21 f  158.508   5.0474 11220.29  708.776 11220.29  708.776   0.0000   0.0000  158.508   5.0474  158.508   5.0474 -0.000000 0.000000 
1 1 1   10    0   22 o  111.219   3.6039  5522.79  351.991  6412.85  513.780  4735.50  483.206  119.734   4.8506  102.703   5.3314 -0.000000 0.000000 
1 1 1   10    0   23 f   73.056   2.3957  2372.26  149.079  2330.17  186.712  2446.30  247.611   72.234   2.9219   73.877   3.7975 -0.000000 0.000000 
1 1 1   10    0   24 o   47.966   1.9412  1029.47   78.664  1021.83   98.100  1043.22  131.659   47.788   2.3244   48.143   3.1096 -0.000000 0.000000 
1 1 1   10    0   25 o   34.510   2.2019  531.281   65.450  620.138  102.383  469.872   85.113   36.940   3.1754   32.080   3.0514 -0.000000 0.000000 
1 1 1   10    0   26 o  201.172   6.5296 18453.46  1155.65 16803.10  1651.06 20038.60  1618.10  192.010   9.7412  210.334   8.6977 -0.000000 0.000000 
1 1 1   10    0   27 o  132.307   3.7574  8000.62  414.079  8291.50  512.193  7451.81  703.528  136.142   4.2463  128.472   6.2001 -0.000000 0.000000 
1 1 1   10    0   28 o   8.8915   2.5108   51.360   21.413   64.574   27.010   29.003   35.133   10.861   3.2196   6.9217   3.8536 -0.000000 0.000000 
1 1 1   10    0   29 o   20.920   1.9784  206.325   33.421  210.527   42.517  199.529   54.068   21.391   2.3063   20.449   3.2151 -0.000000 0.000000 
1 1 1   10    0   30 o   64.482   2.7160  1861.77  154.881  1861.77  154.881   0.0000   0.0000   64.482   2.7160   64.482   2.7160 -0.000000 0.000000 
1 1 1   10    0   31 o   3.6212   1.6015  -1.4875   12.383   11.270   14.261 -40.5809   24.965   4.3534   2.4433   2.8890   2.0710 -0.000000 0.000000 
1 1 1   10    0   32 o   10.225   2.7698   55.651   21.735   55.651   21.735   0.0000   0.0000   10.225   2.7698   10.225   2.7698 -0.000000 0.000000 
1 1 1   10    0   33 o   71.429   2.4370  2319.93  146.254  2375.65  182.288  2219.27  245.028   72.813   2.8291   70.044   3.9688 -0.000000 0.000000 
1 1 1   10    0   34 o   7.9841   2.6029   37.877   21.793   20.366   28.807   61.312   33.326   5.9763   3.4246   9.9918   3.9206 -0.000000 0.000000 
1 1 1   10    0   35 o   16.366   2.9782  141.969   37.526  167.850   53.997  117.792   52.189   18.329   3.7532   14.403   4.6251 -0.000000 0.000000 
1 1 1   10    0   36 o   5.7893   2.5192   11.892   25.149   11.449   34.831   12.374   36.350   5.7162   3.5207   5.8623   3.6041 -0.000000 0.000000 
1 1 1   10    0   37 o   21.386   2.1389  199.097   35.914  144.643   44.260  304.061   61.450   17.134   3.2493   25.637   2.7824 -0.000000 0.000000 
1 1 1   10    0   38 o   8.3602   1.7086   52.331   14.551  -4.0906   30.561   68.872   16.547   4.5952   3.0101   12.125   1.6175 -0.000000 0.000000 
1 1 1   10    0   39 o   76.047   2.5188  2590.75  162.298  2496.17  201.168  2767.08  274.681   74.311   3.0605   77.783   4.0012 -0.000000 0.000000 
1 1 1   10    1    0 o  145.732   3.9349  9498.41  477.454  9541.71  584.622  9411.70  827.363  146.360   4.5082  145.103   6.4505 -0.000000 0.000000 
1 1 1   10    1    1 f  477.899   9.2945 103621.10  3832.17 95608.91  6059.06 108963.00  4947.39  461.799   14.776  493.998   11.279 -32.19867 18.58904 
1 1 1   10    1    2 o  606.387   15.319 164190.09  7826.64 175002.50 13556.11 158784.00  9585.64  619.238   24.654  593.536   18.188 25.70215 30.63729 
1 1 1   10    1    3 f  182.511   4.8382 14939.80  736.214 15171.52  901.814 14476.80  1274.77  184.723   5.4981  180.299   7.9625 4.423203 9.676316 
1 1 1   10    1    4 o  415.830   12.273 77359.89  4531.78 77359.89  4531.78   0.0000   0.0000  415.830   12.273  ?   ?       ?      ? 
1 1 1   10    1    5 f  330.255   9.8196 48928.70  2879.57 48862.59  4073.04 48994.76  4071.62  330.029   13.899  330.481   13.875 -0.4519348 19.63922 
1 1 1   10    1    6 o  375.238   11.221 63464.69  3732.18 59210.89  5278.94 67715.82  5277.27  362.474   16.402  388.002   15.318 -25.52744 22.44190 
1 1 1   10    1    8 o  294.746   6.1873 38732.15  1619.32 38920.50  2290.11 38543.82  2290.02  295.466   8.7290  294.026   8.7714 1.439209 12.37467 
1 1 1   10    1    9 o  193.520   4.9085 16301.23  803.106 15516.42  983.534 17871.49  1391.21  186.759   5.9309  200.282   7.8228 -13.52339 9.816978 
1 1 1   10    1   10 o  306.231   6.4334 41896.65  1749.06 42740.41  2473.66 41053.04  2473.44  309.333   9.0059  303.128   9.1894 6.205322 12.86671 
1 1 1   10    1   11 o  120.445   5.4043  6456.36  577.976  6456.36  577.976   0.0000   0.0000  120.445   5.4043  ?   ?       ?      ? 
1 1 1   10    1   13 f  237.914   10.120 25396.29  2137.96 25396.29  2137.96   0.0000   0.0000  237.914   10.120  ?   ?       ?      ? 
1 1 1   10    1   14 o  153.205   4.1056 10474.16  526.372 10500.59  644.969 10421.47  910.860  153.594   4.7291  152.816   6.7127 0.7775574 8.211250 
1 1 1   10    1   15 o  111.845   3.0817  5517.21  290.342  5412.67  356.312  5723.80  500.875  110.323   3.6373  113.367   4.9757 -3.044319 6.163420 
1 1 1   10    1   16 o  165.040   3.5804 12142.33  524.666 12303.86  742.715 11981.44  741.266  166.140   5.0346  163.941   5.0922 2.198822 7.160796 
1 1 1   10    1   17 o  155.663   3.4067 10803.57  470.497 11321.53  666.211 10288.17  664.559  159.401   4.7069  151.926   4.9263 7.474777 6.813447 
1 1 1   10    1   18 o  226.684   4.8415 23009.06  974.273 22442.59  1378.48 23574.47  1377.19  223.871   6.9345  229.496   6.7582 -5.625153 9.683027 
1 1 1   10    1   19 o  117.757   2.6719  6173.41  279.320  6330.07  395.635  6017.72  394.403  119.250   3.7364  116.264   3.8204 2.986214 5.343798 
1 1 1   10    1   20 o  186.788   5.1733 15793.78  803.715 15292.20  1396.27 16042.32  982.872  184.173   8.5380  189.404   5.8442 -5.230728 10.34662 
1 1 1   10    1   21 o   88.147   3.2560  3466.15  254.819  3474.74  358.004  3457.33  362.782   88.261   4.5681   88.033   4.6410 0.2279968 6.512017 
1 1 1   10    1   22 f   59.489   1.7812  1573.28   94.045  1507.41  132.151  1640.87  133.864   58.227   2.5560   60.752   2.4815 -2.525482 3.562463 
1 1 1   10    1   23 o  190.947   3.3735 16276.05  571.820 16713.33  808.886 15839.23  808.464  193.524   4.7073  188.369   4.8335 5.154922 6.746953 
1 1 1   10    1   24 o  115.885   2.4974  5974.88  251.601  6024.07  399.404  5942.51  323.959  116.239   3.8697  115.531   3.1580 0.7084427 4.994709 
1 1 1   10    1   25 o   68.269   2.2957  2125.87  131.841  2245.33  164.882  1914.06  219.543   71.034   2.6141   65.504   3.7746 5.530235 4.591383 
1 1 1   10    1   26 o  113.893   3.0588  5783.28  271.754  5761.94  316.005  5843.87  532.485  113.696   3.1302  114.090   5.2562 -0.3945160 6.117655 
1 1 1   10    1   27 o  111.039   2.3822  5515.08  230.266  5462.56  362.421  5550.64  298.188  110.529   3.6928  111.549   3.0105 -1.020271 4.764427 
1 1 1   10    1   28 o   56.587   1.4383  1424.60   72.254  1453.71  103.306  1396.73  101.096   57.152   2.0357   56.021   2.0323 1.130920 2.876506 
1 1 1   10    1   29 o   28.878   1.1611  368.163   29.586  395.522   44.962  347.271   39.290   29.815   1.6984   27.941   1.5836 1.873755 2.322127 
1 1 1   10    1   30 o   26.337   1.8146  314.837   41.460  338.416   54.457  282.325   63.945   27.548   2.2263   25.126   2.8662 2.422550 3.629229 
1 1 1   10    1   31 o   38.332   1.4487  653.845   48.186  649.631   61.808  660.375   76.944   38.191   1.8226   38.473   2.2523 -0.2820206 2.897407 
1 1 1   10    1   32 o   47.843   1.7103  1022.68   72.603  1023.28  104.729  1022.13  100.740   47.851   2.4649   47.835   2.3718 0.1523972E-01 3.420647 
1 1 1   10    1   33 o   25.208   1.8498  276.535   34.169  298.597   74.502  270.658   38.452   25.771   3.2557   24.645   1.7571 1.126055 3.699586 
1 1 1   10    1   34 f   23.065   1.2081  238.790   24.209  228.899   37.984  245.557   31.417   22.649   1.8887   23.480   1.5069 -0.8311310 2.416188 
1 1 1   10    1   35 o   33.297   1.5039  491.997   42.804  508.928   71.417  482.505   53.472   33.711   2.3859   32.882   1.8314 0.8284988 3.007715 
1 1 1   10    1   36 o   48.276   2.0195  1045.28   81.906  1060.34  141.161  1037.63  100.566   48.432   3.2824   48.120   2.3537 0.3125458 4.039063 
1 1 1   10    1   37 o   47.252   1.6804  1003.29   70.397  979.991  101.704  1024.72   97.540   46.709   2.4522   47.796   2.2983 -1.087780 3.360865 
1 1 1   10    1   38 o   61.387   1.8468  1698.49  100.495  1844.00  145.586  1566.06  138.892   63.912   2.5654   58.863   2.6574 5.048794 3.693615 
1 1 1   10    1   39 o   61.297   1.5425  1691.00   83.923  1666.89  119.758  1714.28  117.641   60.854   2.2163   61.739   2.1459 -0.8853683 3.084947 
1 1 1   10    1   40 o   15.478   1.9031  113.099   24.770  123.469   32.315   98.325   38.569   16.551   2.1988   14.405   3.1068 2.146753 3.806131 
1 1 1   10    2    0 o  279.264   8.3666 34929.47  2065.49 33911.10  2921.45 35947.29  2920.65  275.135   12.010  283.392   11.651 -0.000000 0.000000 
1 1 1   10    2    1 o  258.403   5.4368 29734.26  1247.00 28806.66  1763.66 30661.59  1763.40  254.361   7.8087  262.446   7.5670 -8.084457 10.87361 
1 1 1   10    2    2 o  225.540   5.7998 22542.44  1097.79 22309.88  1344.71 23007.16  1900.86  223.921   6.7632  227.158   9.4240 -3.237839 11.59970 
1 1 1   10    2    3 o   62.802   2.1110  1789.75  109.523  1645.95  190.302  1860.97  133.926   60.869   3.5210   64.734   2.3300 -3.865192 4.222084 
1 1 1   10    2    4 o  172.661   7.4326 13274.11  1139.52 13274.11  1139.52   0.0000   0.0000  172.661   7.4326  ?   ?       ?      ? 
1 1 1   10    2    5 o  187.409   8.0143 15648.32  1333.64   0.0000   0.0000 15648.32  1333.64  ?   ?   187.409   8.0143      ?      ? 
1 1 1   10    2    6 o  416.197   12.462 78310.61  4599.75 73887.45  6506.26 82730.44  6503.81  404.231   18.127  428.162   17.107 -23.93124 24.92435 
1 1 1   10    2    7 o  181.116   5.0427 15139.02  748.326 13157.94  1297.82 16125.71  915.914  171.806   8.5073  190.426   5.4168 -18.61963 10.08544 
1 1 1   10    2    8 o  150.545   3.2789 10074.84  438.214 10323.23  620.426  9827.57  619.032  152.399   4.5848  148.691   4.6886 3.707550 6.557714 
1 1 1   10    2    9 o  199.369   5.1531 17539.51  864.159 17202.94  1058.83 18210.90  1495.47  196.628   6.0645  202.110   8.3331 -5.481445 10.30623 
1 1 1   10    2   10 o  235.147   4.4754 24432.73  918.523 25651.92  1453.53 23622.20  1185.15  239.933   6.8226  230.362   5.7940 9.570908 8.950856 
1 1 1   10    2   11 o  332.582   8.7633 50357.24  2421.77 47930.90  4194.61 51570.42  2966.05  325.718   14.503  339.446   9.8406 -13.72763 17.52659 
1 1 1   10    2   12 f  248.627   6.3340 27308.50  1325.66 28702.50  2296.00 26611.40  1623.64  253.055   10.218  244.199   7.4879 8.856155 12.66801 
1 1 1   10    2   13 o   27.974   1.3238  349.885   32.655  319.519   47.663  376.747   44.828   26.821   2.0013   29.126   1.7334 -2.304602 2.647612 
1 1 1   10    2   14 o  393.142   11.954 70894.95  4171.69 69002.40  5902.95 72783.27  5896.38  387.719   17.146  398.564   16.661 -10.84515 23.90775 
1 1 1   10    2   15 o   68.946   1.8024  2111.99  110.334  2135.86  157.121  2088.77  154.973   69.330   2.5523   68.562   2.5456 0.7683105 3.604716 
1 1 1   10    2   16 o  202.654   6.1699 18344.10  1110.25 18344.10  1110.25   0.0000   0.0000  202.654   6.1699  ?   ?       ?      ? 
1 1 1   10    2   17 o  198.717   4.2543 17640.21  750.352 18259.88  1062.42 17023.46  1059.91  202.220   5.9168  195.215   6.1146 7.004364 8.508630 
1 1 1   10    2   18 o  144.183   4.4925  9263.40  575.159   0.0000   0.0000  9263.40  575.159  ?   ?   144.183   4.4925      ?      ? 
1 1 1   10    2   19 o  172.145   4.5691 13053.47  677.019 12459.45  849.530 14087.35  1120.77  167.006   5.7288  177.285   7.1197 -10.27876 9.138291 
1 1 1   10    2   20 o   87.105   3.0341  3378.98  232.845  3973.43  337.268  2837.61  321.858   94.439   4.0219   79.770   4.5440 14.66944 6.068292 
1 1 1   10    2   21 o   53.995   1.9514  1223.35   90.822  985.949  113.317  1649.81  151.875   47.086   2.7103   60.905   2.8083 -13.81927 3.902882 
1 1 1   10    2   22 o  130.322   4.2144  7597.16  487.289  7649.60  704.543  7549.06  674.689  130.734   6.0692  129.909   5.8489 0.8247223 8.428861 
1 1 1   10    2   23 o   70.714   2.3711  2243.30  141.231  2282.09  174.889  2170.58  239.452   71.631   2.7497   69.798   3.8636 1.832878 4.742146 
1 1 1   10    2   24 o   90.431   2.7147  3654.21  207.856  3673.58  258.090  3618.45  350.642   90.831   3.2000   90.031   4.3862 0.7994003 5.429420 
1 1 1   10    2   25 o   79.255   2.8933  2796.75  203.612  2796.75  203.612   0.0000   0.0000   79.255   2.8933  ?   ?       ?      ? 
1 1 1   10    2   26 o  115.901   2.5279  6054.79  253.993  6293.67  329.366  5704.30  398.955  118.822   3.1217  112.980   3.9768 5.842216 5.055751 
1 1 1   10    2   27 o   29.831   1.2086  394.599   31.734  470.759   46.305  327.147   43.577   32.541   1.6026   27.122   1.8095 5.418922 2.417118 
1 1 1   10    2   28 o   55.173   1.9200  1325.10   92.766  1560.25  146.809  1168.81  119.687   59.143   2.7955   51.203   2.6325 7.940350 3.839910 
1 1 1   10    2   29 o  118.227   2.2777  6254.60  239.089  6289.73  340.504  6220.43  335.793  118.550   3.2347  117.903   3.2075 0.6469727 4.555335 
1 1 1   10    2   30 o   14.169   1.5044   85.932   18.351  104.045   30.872   76.034   22.821   15.273   2.2764   13.064   1.9673 2.209126 3.008720 
1 1 1   10    2   31 o   88.686   2.2323  3525.90  175.784  3488.19  248.230  3563.83  248.964   88.207   3.1693   89.165   3.1445 -0.9579544 4.464606 
1 1 1   10    2   32 o   46.758   1.9903  995.484   68.526  949.346  143.863  1009.02   77.935   45.931   3.5274   47.585   1.8445 -1.653687 3.980554 
1 1 1   10    2   33 o   38.865   1.7670  673.107   60.979   0.0000   0.0000  673.107   60.979  ?   ?    38.865   1.7670      ?      ? 
1 1 1   10    2   34 o   49.061   1.5309  1089.10   64.016  1026.35  104.964  1126.27   80.779   47.872   2.4693   50.249   1.8104 -2.376648 3.061872 
1 1 1   10    2   35 o   78.159   1.8952  2731.06  128.715  2795.04  205.271  2689.60  165.235   78.826   2.9327   77.491   2.4014 1.334587 3.790474 
1 1 1   10    2   36 o   21.409   1.5080  208.485   28.160  231.438   37.910  180.231   42.060   22.764   1.8755   20.054   2.3620 2.710342 3.016080 
1 1 1   10    2   37 o   30.117   1.4800  414.182   38.786  473.265   52.650  344.065   57.356   32.543   1.8220   27.690   2.3327 4.852787 2.959966 
1 1 1   10    2   38 o   9.3724   1.9974   40.463   17.669   36.034   29.578   42.920   22.032   9.1620   3.0784   9.5828   2.5460 -0.4208355 3.994790 
1 1 1   10    2   39 o   42.860   1.6885  819.898   63.892  947.260   95.883  718.177   85.689   45.831   2.3561   39.889   2.4193 5.941586 3.377018 
1 1 1   10    2   40 o   43.905   1.5759  869.698   60.432  871.901   78.763  866.547   94.227   44.035   2.0144   43.776   2.4241 0.2591324 3.151859 
1 1 1   10    3    0 o  444.442   13.349 89108.48  5230.09 81360.09  7397.31 96853.33  7395.62  424.704   19.712  464.180   18.005 -0.000000 0.000000 
1 1 1   10    3    1 o  212.768   4.5148 20141.20  852.855 20499.26  1206.10 19783.11  1206.14  214.663   6.3276  210.872   6.4416 3.790680 9.029549 
1 1 1   10    3    2 o  496.334   14.830 111832.50  6534.58 114096.00  9242.51 109570.20  9240.07  501.467   20.757  491.201   21.185 10.26633 29.65903 
1 1 1   10    3    3 o  188.672   4.0251 15832.29  674.231 16136.64  954.003 15528.58  953.010  190.487   5.6403  186.858   5.7438 3.629211 8.050106 
1 1 1   10    3    4 o  269.979   6.8667 32175.78  1560.05 31450.83  1911.12 33623.63  2700.80  265.681   8.1011  274.276   11.090 -8.595703 13.73349 
1 1 1   10    3    5 o  251.709   7.5253 28308.42  1681.86 28066.37  2380.40 28549.72  2376.63  250.627   10.696  252.792   10.588 -2.165131 15.05051 
1 1 1   10    3    6 o  531.890   16.025 129258.50  7566.30 125854.20 10702.54 132660.09 10698.20  524.682   22.972  539.099   22.349 -14.41675 32.05003 
1 1 1   10    3    7 o  248.175   6.5269 27736.90  1347.84 26706.71  2338.08 28249.65  1649.51  244.480   10.770  251.870   7.3755 -7.390060 13.05373 
1 1 1   10    3    8 o  208.008   5.4555 19336.00  947.099 19087.02  1644.33 19459.60  1158.58  206.884   8.9511  209.132   6.2391 -2.247772 10.91092 
1 1 1   10    3    9 o  137.481   2.7854  8416.66  332.457  8320.99  527.331  8479.77  428.297  136.816   4.3407  138.146   3.4916 -1.329681 5.570706 
1 1 1   10    3   10 o  164.010   3.2103 11916.08  458.549 12198.99  726.771 11728.97  591.043  165.595   4.9427  162.424   4.0981 3.170425 6.420652 
1 1 1   10    3   11 o  187.464   5.1956 16221.52  799.072 14176.28  1384.44 17243.24  978.515  178.115   8.7537  196.814   5.5992 -18.69957 10.39123 
1 1 1   10    3   12 o  125.805   3.4111  7006.21  359.975  7152.56  623.992  6933.22  440.702  126.739   5.5448  124.870   3.9747 1.868881 6.822189 
1 1 1   10    3   13 o  300.964   7.9275 41105.31  1985.56 39779.97  3444.13 41765.07  2430.03  296.561   13.079  305.367   8.9620 -8.806549 15.85505 
1 1 1   10    3   14 o  143.707   2.9163  9224.21  363.444  9009.84  576.430  9365.67  468.245  142.284   4.5625  145.130   3.6335 -2.846558 5.832604 
1 1 1   10    3   15 o  211.081   5.1844 19826.96  840.792 20133.74  1687.85 19725.70  969.666  211.771   8.9760  210.391   5.1905 1.379822 10.36872 
1 1 1   10    3   16 o  133.513   3.5770  8118.54  360.840  7617.26  727.947  8281.84  415.477  130.574   6.2785  136.451   3.4291 -5.876984 7.153922 
1 1 1   10    3   17 o  175.324   4.3256 13576.70  583.667 14046.57  1174.36 13422.56  672.624  177.048   7.4701  173.600   4.3635 3.448196 8.651147 
1 1 1   10    3   18 f   86.636   2.6490  3362.23  189.630  3282.36  334.674  3400.00  230.138   85.831   4.3913   87.440   2.9641 -1.608780 5.298029 
1 1 1   10    3   19 f  100.369   3.3960  4487.58  302.325  4398.33  416.251  4587.23  439.828   99.322   4.7198  101.417   4.8841 -2.095177 6.792027 
1 1 1   10    3   20 o   70.787   4.0842  2232.75  256.714   0.0000   0.0000  2232.75  256.714  ?   ?    70.787   4.0842      ?      ? 
1 1 1   10    3   21 o   31.683   1.3576  437.638   37.205  482.213   61.026  411.268   46.938   32.940   2.0864   30.425   1.7374 2.514853 2.715102 
1 1 1   10    3   22 o   56.386   1.5280  1380.44   74.825  1565.30  121.819  1268.45   94.820   59.343   2.3119   53.428   1.9987 5.914867 3.056050 
1 1 1   10    3   23 o   71.746   2.0311  2290.00  129.393  2306.53  183.007  2273.47  182.970   72.006   2.8623   71.487   2.8825 0.5190277 4.062209 
1 1 1   10    3   24 o   54.407   1.5126  1306.38   71.463  1361.01  114.696  1271.71   91.364   55.323   2.3348   53.491   1.9236 1.832153 3.025144 
1 1 1   10    3   25 o  167.534   4.4393 12511.55  628.287 12243.71  773.443 13031.19  1077.30  165.261   5.2708  169.807   7.1449 -4.546051 8.878632 
1 1 1   10    3   26 o  110.693   2.6333  5483.51  258.062  5970.92  365.240  4997.62  364.671  115.644   3.5569  105.742   3.8839 9.901352 5.266502 
1 1 1   10    3   27 o   81.989   2.1066  3001.14  153.010  3255.37  217.489  2751.99  215.305   85.444   2.8666   78.533   3.0876 6.910492 4.213142 
1 1 1   10    3   28 o   81.648   2.1042  2977.93  152.376  3151.01  215.908  2806.17  215.080   84.026   2.8938   79.271   3.0556 4.754807 4.208454 
1 1 1   10    3   29 o   70.004   1.9204  2188.49  119.050  2405.08  170.329  1981.61  166.462   73.406   2.6132   66.603   2.8148 6.803383 3.840788 
1 1 1   10    3   30 o   27.753   1.7430  349.423   35.432  353.879   40.196  333.897   75.028   28.200   1.6053   27.306   3.0945 0.8939896 3.486068 
1 1 1   10    3   31 o   19.457   1.8322  163.746   28.277  157.446   32.933  181.420   55.161   18.795   1.9733   20.119   3.0877 -1.324080 3.664412 
1 1 1   10    3   32 o   85.064   1.9943  3236.06  148.405  3214.61  193.666  3266.57  230.985   84.785   2.5725   85.343   3.0481 -0.5583496 3.988562 
1 1 1   10    3   33 o   30.163   2.1867  438.487   54.040  518.165   68.927  311.378   87.058   34.059   2.2792   26.268   3.7325 7.790850 4.373306 
1 1 1   10    3   34 o  107.909   2.6729  5279.46  255.849  5327.54  354.995  5227.49  369.065  108.475   3.6856  107.343   3.8721 1.131378 5.345709 
1 1 1   10    3   35 o   12.005   2.0601   66.153   21.553   58.581   28.225   76.742   33.380   11.203   2.8350   12.807   2.9896 -1.604613 4.120118 
1 1 1   10    3   36 o   16.370   1.7523  120.256   25.137  120.453   33.012  119.984   38.777   16.400   2.2670   16.340   2.6726 0.5962372E-01 3.504555 
1 1 1   10    3   37 o   39.812   1.8760  709.122   59.727  703.395   70.437  723.774  112.672   39.646   2.0009   39.977   3.1741 -0.3312912 3.752100 
1 1 1   10    3   38 o   52.653   1.7871  1251.97   83.550  1253.02  118.420  1250.93  117.897   52.673   2.5319   52.633   2.5227 0.4066086E-01 3.574155 
1 1 1   10    3   39 o   22.920   2.0786  236.140   42.304  236.140   42.304   0.0000   0.0000   22.920   2.0786  ?   ?       ?      ? 
1 1 1   10    3   40 o   18.197   2.6186  165.293   33.041  171.411   36.798  139.831   75.066   19.509   2.1242   16.884   4.7870 2.624935 5.237170 
1 1 1   10    4    0 o  510.638   15.287 117838.00  6900.88 114500.20  9761.24 121173.20  9757.41  503.238   21.940  518.039   21.294 -0.000000 0.000000 
1 1 1   10    4    1 o  272.296   8.0915 33033.46  1956.40 33033.46  1956.40   0.0000   0.0000  272.296   8.0915  ?   ?       ?      ? 
1 1 1   10    4    2 o   76.916   2.7092  2627.63  185.034   0.0000   0.0000  2627.63  185.034  ?   ?    76.916   2.7092      ?      ? 
1 1 1   10    4    3 o  357.796   8.9096 56124.14  2693.73 61243.41  4665.38 53564.02  3299.24  369.349   14.225  346.243   10.731 23.10559 17.81911 
1 1 1   10    4    4 o  119.265   2.6721  6320.93  282.936  6223.46  401.008  6417.56  399.263  118.348   3.8160  120.181   3.7414 -1.833252 5.344155 
1 1 1   10    4    5 o  251.932   6.5412 28436.13  1376.83 28678.90  1687.08 27952.01  2382.44  253.758   7.4874  250.107   10.728 3.650620 13.08233 
1 1 1   10    4    6 o  369.705   9.3678 60638.09  2912.98 59324.21  3568.10 63263.86  5044.16  364.311   11.030  375.099   15.145 -10.78726 18.73559 
1 1 1   10    4    7 o  359.495   9.0378 59157.38  2465.38 55420.01  4935.57 60399.93  2845.85  350.910   15.840  368.080   8.7073 -17.16962 18.07551 
1 1 1   10    4    8 o  276.450   6.6931 34021.58  1642.96   0.0000   0.0000 34021.58  1642.96  ?   ?   276.450   6.6931      ?      ? 
1 1 1   10    4    9 o  470.857   12.035 99791.52  4756.94 103284.90  8244.27 98047.98  5824.27  475.341   19.533  466.373   14.064 8.967377 24.06937 
1 1 1   10    4   10 o  120.751   3.8235  6481.36  409.954   0.0000   0.0000  6481.36  409.954  ?   ?   120.751   3.8235      ?      ? 
1 1 1   10    4   11 o  219.196   6.6019 21499.06  1284.64 22057.43  1817.56 20941.68  1815.95  222.061   9.2179  216.330   9.4537 5.731049 13.20382 
1 1 1   10    4   12 o  301.896   7.8323 41010.57  1976.75 40832.01  3424.67 41099.77  2420.73  300.772   12.823  303.019   8.9969 -2.246918 15.66453 
1 1 1   10    4   13 o   59.797   1.6822  1592.66   89.082  1488.56  127.575  1691.71  124.444   57.883   2.4821   61.710   2.2711 -3.826965 3.364346 
1 1 1   10    4   14 o  357.432   8.7890 57830.63  2406.10 57654.55  4820.20 57889.07  2776.79  355.404   15.274  359.460   8.6998 -4.055664 17.57799 
1 1 1   10    4   15 o  259.110   5.0655 30305.55  1135.53 28798.55  1798.00 31305.45  1464.57  253.460   7.9891  264.761   6.2298 -11.30119 10.13091 
1 1 1   10    4   16 o  221.053   5.7777 21897.84  1069.18 22016.62  1852.29 21838.50  1309.32  221.111   9.4344  220.996   6.6723 0.1150513 11.55541 
1 1 1   10    4   17 o   40.170   1.8174  724.278   57.385  702.031  110.067  732.583   67.249   39.732   3.1198   40.609   1.8650 -0.8770905 3.634780 
1 1 1   10    4   18 o  108.746   3.6541  5276.78  352.782  5296.69  494.788  5256.19  503.135  108.960   5.1140  108.532   5.2209 0.4285049 7.308271 
1 1 1   10    4   19 o   78.776   2.4445  2737.18  161.873  2837.22  280.407  2687.18  198.241   79.818   3.9564   77.735   2.8720 2.082512 4.888973 
1 1 1   10    4   20 o   91.875   2.3892  3589.07  157.714  4046.85  357.228  3478.23  175.772   95.287   4.2221   88.463   2.2377 6.823410 4.778430 
1 1 1   10    4   21 o  108.171   2.4975  5206.93  238.910  5864.48  343.961  4593.98  332.090  114.779   3.3749  101.563   3.6824 13.21654 4.995033 
1 1 1   10    4   22 o  126.946   2.9877  6733.38  274.942  7976.36  621.869  6431.38  306.529  133.641   5.2405  120.251   2.8708 13.39007 5.975310 
1 1 1   10    4   23 o  192.797   5.0132 16486.42  814.167 17437.25  1409.50 16010.31  997.388  196.547   8.0763  189.047   5.9417 7.500351 10.02648 
1 1 1   10    4   24 o  120.255   5.4876  6477.99  585.963  6477.99  585.963   0.0000   0.0000  120.255   5.4876  ?   ?       ?      ? 
1 1 1   10    4   25 o  181.752   4.4291 14390.21  624.750 15890.38  1258.83 13899.95  719.629  187.241   7.5715  176.264   4.5979 10.97726 8.858251 
1 1 1   10    4   26 o  118.930   2.7692  6329.04  291.196  7107.54  417.204  5589.53  406.626  126.107   3.7259  111.754   4.0977 14.35227 5.538367 
1 1 1   10    4   27 o   30.196   1.7400  420.984   41.790  441.720   49.850  371.959   76.651   31.516   1.7814   28.876   2.9895 2.639977 3.480003 
1 1 1   10    4   28 o   36.416   1.4977  591.210   48.349  577.036   69.933  604.189   66.918   35.994   2.1881   36.839   2.0458 -0.8445129 2.995484 
1 1 1   10    4   29 o   13.521   1.7976   84.061   20.621   87.749   26.685   78.595   32.489   14.033   2.1416   13.009   2.8878 1.023395 3.595242 
1 1 1   10    4   30 o   44.289   1.4623  888.984   56.436  977.899   75.496  776.357   84.968   46.861   1.8144   41.716   2.2939 5.144997 2.924666 
1 1 1   10    4   31 o   43.336   1.2758  835.338   49.056  871.647   71.012  802.194   67.847   44.235   1.8079   42.436   1.8005 1.798328 2.551577 
1 1 1   10    4   32 o   27.062   1.3988  323.945   33.441  301.806   44.623  352.308   50.508   26.019   1.9315   28.106   2.0239 -2.086996 2.797606 
1 1 1   10    4   33 o   44.644   2.1193  862.297   75.083  966.254  146.645  825.362   87.410   46.304   3.5667   42.983   2.2902 3.320705 4.238677 
1 1 1   10    4   34 o   19.232   2.6037  166.836   35.461  177.476   78.886  164.141   39.699   19.313   4.6547   19.151   2.3346 0.1627064 5.207327 
1 1 1   10    4   35 o   65.056   1.7258  1882.81   98.654  1806.28  129.352  1989.23  152.531   63.522   2.2933   66.589   2.5797 -3.066975 3.451679 
1 1 1   10    4   36 o   28.818   1.5089  372.588   38.448  383.903   52.520  359.522   56.439   29.303   2.0185   28.333   2.2433 0.9690895 3.017789 
1 1 1   10    4   37 o   61.338   2.1004  1676.53  102.944  1646.11  121.074  1755.88  195.576   60.579   2.2508   62.097   3.5470 -1.517948 4.200893 
1 1 1   10    4   38 o   11.642   1.9953   75.089   19.571   25.492   41.972   88.868   22.123   9.1962   3.5774   14.087   1.7686 -4.890848 3.990670 
1 1 1   10    4   39 o   34.288   1.9692  533.508   53.080  532.924   62.093  535.095  102.294   34.435   2.0308   34.141   3.3743 0.2938232 3.938305 
1 1 1   10    4   40 o   54.345   1.6576  1332.77   78.570  1324.74  101.892  1344.55  123.403   54.231   2.1160   54.458   2.5520 -0.2267036 3.315109 
1 1 1   10    5    0 o  513.143   21.685 119050.90  9840.47   0.0000   0.0000 119050.90  9840.47  513.143   21.685  513.143   21.685 -0.000000 0.000000 
1 1 1   10    5    1 o   88.596   4.2035  3488.30  330.684   0.0000   0.0000  3488.30  330.684  ?   ?    88.596   4.2035      ?      ? 
1 1 1   10    5    2 o  120.494   3.4057  6583.05  339.345  6825.92  414.995  6092.95  589.518  123.945   3.7708  117.043   5.6724 6.902534 6.811373 
1 1 1   10    5    3 o  255.173   6.5884 28953.45  1410.06 28757.89  1727.81 29343.42  2439.91  254.088   7.6582  256.257   10.723 -2.168732 13.17684 
1 1 1   10    5    4 o  388.785   11.511 67608.05  3973.72 67608.05  3973.72   0.0000   0.0000  388.785   11.511  ?   ?       ?      ? 
1 1 1   10    5    5 o   28.186   1.5488  349.936   36.785  343.862   45.173  361.891   63.379   27.828   1.8282   28.545   2.5005 -0.7178917 3.097511 
1 1 1   10    5    6 o  495.344   10.404 110226.20  4575.92 110969.10  6472.01 109483.60  6470.63  497.032   14.665  493.656   14.762 3.376251 20.80765 
1 1 1   10    5    7 o  179.022   3.5325 14285.66  549.198 14074.23  869.552 14425.97  708.365  177.889   5.5050  180.155   4.4282 -2.265549 7.065012 
1 1 1   10    5    8 o  332.946   8.4365 49275.66  2359.26 51108.52  4091.10 48362.41  2887.81  337.010   13.671  328.882   9.8888 8.127594 16.87290 
1 1 1   10    5    9 o  149.246   3.9987 10233.76  448.924  9314.88  904.363 10534.22  517.136  144.548   7.0461  153.944   3.7832 -9.396545 7.997455 
1 1 1   10    5   10 o  473.964   14.086 101419.70  5927.98   0.0000   0.0000 101419.70  5927.98  ?   ?   473.964   14.086      ?      ? 
1 1 1   10    5   11 o  296.629   8.8228 39357.14  2323.82   0.0000   0.0000 39357.14  2323.82  ?   ?   296.629   8.8228      ?      ? 
1 1 1   10    5   12 o  244.232   6.4560 26927.15  1312.14 26124.69  2279.11 27325.01  1604.78  241.095   10.646  247.369   7.3061 -6.274368 12.91198 
1 1 1   10    5   13 f  123.141   3.1825  6740.19  347.981   0.0000   0.0000  6740.19  347.981  ?   ?   123.141   3.1825      ?      ? 
1 1 1   10    5   14 o  163.964   4.3229 11885.79  593.819 12322.66  1035.52 11671.74  724.841  166.060   7.0227  161.869   5.0431 4.191605 8.645901 
1 1 1   10    5   15 o   97.089   2.6292  4189.62  226.664   0.0000   0.0000  4189.62  226.664  ?   ?    97.089   2.6292      ?      ? 
1 1 1   10    5   16 o  209.391   4.4642 19593.48  829.889 20041.16  1176.23 19149.73  1171.07  211.785   6.2548  206.997   6.3714 4.788452 8.928407 
1 1 1   10    5   17 o  127.066   3.1799  7017.25  314.002  7561.54  628.879  6836.48  362.410  130.161   5.4413  123.971   3.2923 6.190704 6.359756 
1 1 1   10    5   18 o  109.297   3.0754  5212.50  284.019  5675.36  491.930  4981.07  347.853  112.808   4.9111  105.786   3.7033 7.022491 6.150848 
1 1 1   10    5   19 f   33.386   1.8863  495.232   55.920  495.232   55.920   0.0000   0.0000   33.386   1.8863  ?   ?       ?      ? 
1 1 1   10    5   20 o  238.777   7.3474 25928.54  1557.20 25227.67  2209.00 26620.86  2195.48  235.474   10.565  242.080   10.214 -6.606186 14.69487 
1 1 1   10    5   21 f   29.703   1.8733  404.672   41.186  370.002   85.024  415.301   47.079   28.832   3.3211   30.574   1.7341 -1.742022 3.746577 
1 1 1   10    5   22 o   97.722   3.2675  4249.82  283.527   0.0000   0.0000  4249.82  283.527  ?   ?    97.722   3.2675      ?      ? 
1 1 1   10    5   23 o  119.651   3.3374  6391.14  336.803  6384.38  415.767  6404.06  574.430  119.670   3.9127  119.631   5.4077 0.3952026E-01 6.674738 
1 1 1   10    5   24 o   79.616   2.3095  2783.97  145.468  2737.64  169.953  2910.93  281.320   78.453   2.4397   80.779   3.9221 -2.326111 4.618993 
1 1 1   10    5   25 o   65.817   2.1921  1889.62  123.747  1782.47  154.125  2084.00  207.591   63.272   2.7433   68.361   3.4199 -5.088936 4.384215 
1 1 1   10    5   26 o  135.622   4.3199  8305.69  519.102  9101.76  750.423  7575.23  718.836  141.904   5.9556  129.339   6.2592 12.56566 8.639797 
1 1 1   10    5   27 f  126.034   3.3224  7037.11  327.848  6926.50  381.001  7352.65  643.514  124.501   3.4464  127.568   5.6811 -3.067139 6.644739 
1 1 1   10    5   28 o  143.558   2.9657  9293.27  371.009  9422.70  482.598  9106.24  580.138  144.962   3.7493  142.154   4.5961 2.807709 5.931349 
1 1 1   10    5   29 o   60.988   2.1658  1647.70  111.901  1610.02  138.115  1719.69  190.909   60.051   2.5902   61.926   3.4719 -1.874153 4.331671 
1 1 1   10    5   30 o   27.871   1.7048  338.248   38.367  326.917   45.255  367.202   72.343   27.091   1.8813   28.651   2.8436 -1.559990 3.409629 
1 1 1   10    5   31 o   57.505   1.6143  1472.65   81.705  1449.59  108.210  1503.23  124.618   57.002   2.1379   58.007   2.4194 -1.005623 3.228671 
1 1 1   10    5   32 o   21.582   1.2004  206.565   22.856  175.904   31.289  241.646   33.469   19.869   1.7735   23.295   1.6181 -3.425785 2.400730 
1 1 1   10    5   33 o   12.719   2.3950   73.198   25.555   78.551   48.320   71.119   30.111   13.084   3.8805   12.355   2.8083 0.7286615 4.790063 
1 1 1   10    5   34 o   72.873   2.0486  2381.07  132.314  2490.06  194.475  2287.14  180.540   74.407   2.9435   71.340   2.8501 3.067429 4.097216 
1 1 1   10    5   35 o   53.768   1.6131  1287.47   76.546  1235.47  101.924  1354.72  115.928   52.549   2.1844   54.988   2.3743 -2.439266 3.226269 
1 1 1   10    5   36 f   97.230   2.2469  4309.01  190.172  4474.82  248.652  4075.33  295.180   99.692   2.8090   94.769   3.5078 4.923119 4.493889 
1 1 1   10    5   37 o   46.131   1.9535  966.594   72.727  975.987   86.705  944.300  133.576   46.669   2.0923   45.593   3.2995 1.075977 3.906960 
1 1 1   10    5   38 o   23.967   2.9873  261.450   63.572  261.450   63.572   0.0000   0.0000   23.967   2.9873  ?   ?       ?      ? 
1 1 1   10    5   39 o   34.126   1.9476  523.503   53.134  516.249   62.597  542.202  100.506   33.875   2.0811   34.377   3.2926 -0.5024719 3.895136 
1 1 1   10    5   40 o   40.694   1.7541  749.367   63.298  766.623   92.335  734.068   86.943   41.119   2.5289   40.268   2.4316 0.8508644 3.508265 
1 1 1   10    6    1 o  189.775   5.1191 16349.77  803.747 15152.51  1395.17 16944.51  983.317  184.366   8.5224  195.184   5.6737 -10.81821 10.23821 
1 1 1   10    6    2 f   97.012   2.2921  4180.90  197.436  4217.60  279.104  4144.15  279.329   97.438   3.2259   96.585   3.2570 0.8527069 4.584176 
1 1 1   10    6    3 f  409.400   8.5912 75025.87  3122.93 74072.05  4416.43 75979.73  4416.54  406.776   12.227  412.024   12.072 -5.247650 17.18248 
1 1 1   10    6    4 f  351.020   10.292 55020.30  3207.92 55020.30  3207.92   0.0000   0.0000  351.020   10.292  ?   ?       ?      ? 
1 1 1   10    6    5 o  215.961   5.6081 20837.56  1013.10 20955.74  1241.81 20602.37  1751.84  217.007   6.4446  214.915   9.1800 2.091553 11.21628 
1 1 1   10    6    6 o  234.116   5.8123 24702.67  1040.98 23901.64  2078.91 24970.73  1202.61  231.309   10.122  236.924   5.7165 -5.615021 11.62451 
1 1 1   10    6    7 o  150.905   3.0721 10244.61  400.461  9573.90  633.956 10689.93  516.574  146.719   4.8662  155.090   3.7511 -8.370804 6.144141 
1 1 1   10    6    8 f  336.668   7.1012 50763.34  2121.66 48822.55  3000.65 52703.70  3000.31  330.176   10.235  343.160   9.8466 -12.98328 14.20240 
1 1 1   10    6    9 o   68.566   2.5853  2088.40  157.402   0.0000   0.0000  2088.40  157.402  ?   ?    68.566   2.5853      ?      ? 
1 1 1   10    6   10 o  269.050   8.0516 32331.77  1923.53   0.0000   0.0000 32331.77  1923.53  ?   ?   269.050   8.0516      ?      ? 
1 1 1   10    6   11 o  119.166   3.2971  6255.39  328.996  6509.02  574.941  6131.92  401.168  120.901   5.3556  117.432   3.8473 3.469414 6.594265 
1 1 1   10    6   12 f  149.062   3.6998  9699.40  425.445 10293.44  858.679  9506.13  489.790  151.915   6.3657  146.208   3.7727 5.707016 7.399663 
1 1 1   10    6   13 o  200.387   5.0417 18051.87  771.110 17711.59  1550.12 18163.77  888.896  198.807   8.7811  201.967   4.9566 -3.159836 10.08344 
1 1 1   10    6   14 o  235.541   5.8500 24945.97  1054.20 24769.77  2116.47 25004.11  1215.75  234.367   10.170  236.716   5.7841 -2.348541 11.69993 
1 1 1   10    6   15 o   78.138   2.4874  2708.54  161.443  2737.43  284.614  2694.84  196.031   78.417   4.0875   77.859   2.8355 0.5583267 4.974726 
1 1 1   10    6   16 o  134.215   3.6858  8021.18  411.575  8072.38  722.359  7996.57  500.817  134.425   6.0519  134.006   4.2089 0.4190216 7.371573 
1 1 1   10    6   17 o   78.558   2.5327  2712.31  166.400  2847.29  292.081  2647.45  202.471   79.957   4.1140   77.159   2.9552 2.798615 5.065375 
1 1 1   10    6   18 o   69.603   3.8481  2156.97  237.827  2156.97  237.827   0.0000   0.0000   69.603   3.8481  ?   ?       ?      ? 
1 1 1   10    6   20 o  143.592   3.8370  9087.51  461.051  9597.12  809.155  8842.51  561.034  146.379   6.2254  140.804   4.4873 5.575592 7.674098 
1 1 1   10    6   21 o  118.113   2.7016  6208.17  283.200  6476.75  406.811  5955.62  394.485  120.592   3.7992  115.634   3.8420 4.957336 5.403218 
1 1 1   10    6   22 o   68.997   2.4329  2157.82  135.179  2027.65  247.146  2213.39  161.474   67.443   4.1270   70.552   2.5776 -3.108574 4.865763 
1 1 1   10    6   23 o   82.846   2.0996  3047.69  154.266  3248.36  224.178  2867.19  212.612   85.431   2.9552   80.260   2.9833 5.170563 4.199255 
1 1 1   10    6   24 f  158.365   3.5317 11225.23  496.455 11641.82  707.807 10821.83  696.515  161.270   4.9428  155.460   5.0458 5.809921 7.063376 
1 1 1   10    6   25 o  148.385   4.0526  9821.88  508.157  9637.67  626.144 10177.30  869.745  146.652   4.8084  150.117   6.5249 -3.465729 8.105274 
1 1 1   10    6   26 o   90.891   2.9746  3880.24  222.329  4255.85  275.867  3184.13  375.548   97.649   3.1816   84.133   5.0270 13.51626 5.949268 
1 1 1   10    6   27 o   84.758   2.4251  3120.61  163.813  3011.99  191.505  3416.88  316.260   82.204   2.6236   87.312   4.0793 -5.107735 4.850180 
1 1 1   10    6   28 o   61.194   2.0061  1624.85   98.430  1565.04  115.466  1783.87  188.275   59.266   2.1941   63.121   3.3592 -3.855759 4.012258 
1 1 1   10    6   29 o   60.612   2.2141  1657.98  113.076  1687.48  140.140  1602.95  191.422   61.475   2.5673   59.749   3.6081 1.726002 4.428260 
1 1 1   10    6   30 o   20.712   1.4317  191.933   26.214  201.742   36.046  180.921   38.192   21.280   1.9076   20.143   2.1353 1.136799 2.863309 
1 1 1   10    6   31 o   13.809   1.7634   90.540   20.470  110.416   27.476   65.747   30.687   15.737   1.9663   11.881   2.9278 3.856342 3.526762 
1 1 1   10    6   32 o   52.840   1.7540  1254.46   81.881  1171.42  119.332  1328.34  112.558   51.157   2.6271   54.524   2.3249 -3.366974 3.508077 
1 1 1   10    6   33 o   63.619   2.5789  1899.71  128.872  1669.24  240.076  1993.01  152.744   60.529   4.4669   66.710   2.5787 -6.180866 5.157735 
1 1 1   10    6   34 o   68.672   1.9849  2109.25  120.697  2245.41  179.056  1995.86  163.400   70.681   2.8530   66.664   2.7604 4.017281 3.969838 
1 1 1   10    6   35 o   54.470   1.6208  1325.58   77.867  1301.92  103.840  1355.99  117.697   53.941   2.1680   55.000   2.4100 -1.058540 3.241673 
1 1 1   10    6   36 o   47.708   1.5769  1019.59   66.412  1016.96   89.196  1022.85   99.485   47.663   2.1076   47.753   2.3462 -0.9090042E-01 3.153821 
1 1 1   10    6   37 o   38.334   2.4530  659.346   82.173  731.606  130.619  612.017  105.712   39.979   3.6795   36.689   3.2449 3.290543 4.905920 
1 1 1   10    6   38 o   16.538   3.3242  129.309   47.122  129.309   47.122   0.0000   0.0000   16.538   3.3242  ?   ?       ?      ? 
1 1 1   10    6   39 o   25.392   1.7627  289.212   39.404  311.112   60.584  273.156   51.875   26.196   2.6046   24.589   2.3759 1.607094 3.525468 
1 1 1   10    6   40 o   9.6399   2.1682   35.105   24.067   71.695   33.986  -1.7002   34.085   12.276   3.1133   7.0041   3.0184 5.271462 4.336308 
1 1 1   10    7    0 o  196.892   8.5368 17342.00  1486.10 17342.00  1486.10   0.0000   0.0000  196.892   8.5368  196.892   8.5368 -0.000000 0.000000 
1 1 1   10    7    1 o  499.611   13.006 113452.80  5420.29 111103.70  9384.01 114628.90  6639.95  494.113   21.388  505.109   14.805 -10.99536 26.01221 
1 1 1   10    7    2 o  288.023   6.1110 36994.47  1562.07 35623.87  2208.96 38365.40  2209.23  282.664   8.8010  293.383   8.4805 -10.71951 12.22197 
1 1 1   10    7    3 o  143.516   3.8894  9197.28  465.140  9269.04  568.296  9051.64  809.596  144.411   4.4319  142.622   6.3929 1.788605 7.778852 
1 1 1   10    7    4 o   71.750   2.5884  2286.51  164.907  2286.51  164.907   0.0000   0.0000   71.750   2.5884  ?   ?       ?      ? 
1 1 1   10    7    5 o  155.356   4.7322 10731.68  652.798 10731.68  652.798   0.0000   0.0000  155.356   4.7322  ?   ?       ?      ? 
1 1 1   10    7    6 o  294.787   6.2645 38830.08  1639.09 37555.20  2317.87 40105.30  2318.18  289.915   9.0039  299.658   8.7124 -9.742126 12.52902 
1 1 1   10    7    7 o   61.241   1.5798  1680.17   83.763  1598.44  132.505  1734.57  108.102   59.987   2.4877   62.496   1.9481 -2.508553 3.159641 
1 1 1   10    7    8 o  185.499   3.9621 15319.13  652.522 15592.81  922.343 15044.91  923.268  187.162   5.5499  183.835   5.6561 3.326889 7.924194 
1 1 1   10    7    9 o  138.474   6.2041  8543.59  762.845   0.0000   0.0000  8543.59  762.845  ?   ?   138.474   6.2041      ?      ? 
1 1 1   10    7   10 o  260.596   7.8409 30341.96  1814.34   0.0000   0.0000 30341.96  1814.34  ?   ?   260.596   7.8409      ?      ? 
1 1 1   10    7   11 o  301.875   7.8851 41078.43  1988.65 40862.75  3448.32 41185.90  2434.23  300.567   12.921  303.184   9.0421 -2.617218 15.77026 
1 1 1   10    7   12 o  162.281   3.8956 11318.70  491.856 12600.44  990.618 10899.33  566.635  168.032   6.6394  156.530   4.0768 11.50162 7.791163 
1 1 1   10    7   13 o  354.145   8.7105 56781.41  2365.41 57041.11  4737.38 56695.16  2730.07  352.805   15.122  355.484   8.6491 -2.678955 17.42097 
1 1 1   10    7   14 o  296.286   7.2532 39412.48  1651.54 40063.79  3309.47 39196.50  1905.80  296.684   12.563  295.889   7.2538 0.7944946 14.50640 
1 1 1   10    7   15 o  192.319   4.7782 16482.85  815.965   0.0000   0.0000 16482.85  815.965  ?   ?   192.319   4.7782      ?      ? 
1 1 1   10    7   16 o   75.382   2.7744  2531.98  185.246  2496.89  270.628  2562.91  254.107   74.882   4.0701   75.881   3.7713 -0.9993591 5.548796 
1 1 1   10    7   17 o   87.071   4.4191  3378.25  341.663  3378.25  341.663   0.0000   0.0000   87.071   4.4191  ?   ?       ?      ? 
1 1 1   10    7   18 o   21.454   2.1810  200.357   41.051  248.801   63.187  164.976   54.000   23.651   3.0088   19.257   3.1581 4.393751 4.361945 
1 1 1   10    7   19 o   95.291   2.8841  4072.50  226.050  3976.05  402.282  4117.01  273.274   94.394   4.7995   96.188   3.1996 -1.794052 5.768254 
1 1 1   10    7   20 o   42.005   1.7656  793.723   62.573  754.239  105.227  815.323   77.829   41.178   2.8779   42.833   2.0463 -1.655251 3.531296 
1 1 1   10    7   21 o  140.216   3.9523  8873.00  457.608  8552.70  805.397  9025.70  556.088  138.149   6.5656  142.282   4.4016 -4.132919 7.904515 
1 1 1   10    7   22 o   89.067   2.4519  3281.81  183.315  4322.50  331.478  2823.31  220.022   98.488   3.7904   79.645   3.1112 18.84311 4.903718 
1 1 1   10    7   23 o   81.861   2.1006  2979.84  152.424  3034.04  223.032  2932.34  208.793   82.553   3.0426   81.168   2.8970 1.384895 4.201190 
1 1 1   10    7   24 o  236.182   5.1631 25256.55  1082.21 24555.31  1539.43 25941.71  1521.68  232.850   7.4456  239.514   7.1550 -6.663681 10.32616 
1 1 1   10    7   25 o   56.245   2.6319  1409.07  131.443  1409.07  131.443   0.0000   0.0000   56.245   2.6319  ?   ?       ?      ? 
1 1 1   10    7   26 o  125.292   6.0211  7103.82  669.864  7103.82  669.864   0.0000   0.0000  125.292   6.0211  ?   ?       ?      ? 
1 1 1   10    7   27 o  111.193   3.2643  5645.24  305.673  5837.54  380.482  5295.19  513.338  114.155   3.7536  108.230   5.3416 5.924866 6.528570 
1 1 1   10    7   28 o  109.592   3.2125  5374.93  300.207  5264.67  373.844  5575.14  503.754  108.256   3.8891  110.929   5.1143 -2.673737 6.425079 
1 1 1   10    7   29 o  108.876   3.1977  5276.67  286.573  5584.75  518.600  5141.24  343.837  110.772   5.2725  106.979   3.6197 3.793411 6.395416 
1 1 1   10    7   30 o   12.287   2.3821   55.752   23.020  102.086   50.897   43.836   25.811   14.784   3.8420   9.7907   2.8173 4.993439 4.764273 
1 1 1   10    7   31 o   35.914   2.2418  618.261   60.980  501.420  117.409  661.422   71.360   33.321   3.9682   38.506   2.0871 -5.184933 4.483576 
1 1 1   10    7   32 o   80.598   3.1809  2969.04  226.061  2784.49  333.171  3126.49  307.738   78.132   4.8023   83.063   4.1724 -4.931030 6.361709 
1 1 1   10    7   33 o   21.506   1.5799  200.153   27.727  223.659   51.644  190.633   32.866   22.337   2.6038   20.674   1.7903 1.662848 3.159889 
1 1 1   10    7   34 f   65.617   2.5046  1957.29  131.917  1926.22  244.851  1969.99  156.586   64.980   4.2436   66.255   2.6616 -1.274391 5.009255 
1 1 1   10    7   35 o   34.397   2.1663  536.959   52.968  527.780  117.365  539.307   59.357   34.049   3.8819   34.745   1.9240 -0.6958504 4.332560 
1 1 1   10    7   36 f   47.385   2.1917  995.699   80.176  1056.16  161.208  975.831   92.416   48.113   3.7735   46.657   2.2307 1.455605 4.383481 
1 1 1   10    7   37 o   35.720   2.8094  577.623   89.107  577.623   89.107   0.0000   0.0000   35.720   2.8094  ?   ?       ?      ? 
1 1 1   10    7   38 o   32.392   2.1327  485.634   60.112  532.580   80.182  425.385   90.835   34.305   2.6323   30.479   3.3564 3.826435 4.265462 
1 1 1   10    7   39 o   21.996   1.9410  216.959   36.638  231.095   60.893  208.937   45.870   22.492   3.0490   21.501   2.4026 0.9905109 3.881918 
1 1 1   10    8    0 f  390.414   11.887 68763.78  4093.38 63578.00  5795.63 73925.59  5782.23  375.398   17.473  405.429   16.120 -0.000000 0.000000 
1 1 1   10    8    1 o  283.654   8.6430 36137.54  2171.46 38934.62  3064.06 33315.34  3077.79  294.815   11.705  272.493   12.720 22.32272 17.28608 
1 1 1   10    8    2 o  215.750   5.5601 20391.26  1013.78 21920.23  1750.52 19619.68  1243.54  221.602   8.8963  209.898   6.6721 11.70387 11.12028 
1 1 1   10    8    3 o   65.706   2.2953  1951.97  123.849  2010.41  150.271  1828.22  218.683   67.276   2.5155   64.136   3.8400 3.140709 4.590576 
1 1 1   10    8    4 o   75.538   2.4408  2564.42  152.125  2615.44  184.798  2457.18  267.939   76.730   2.7124   74.345   4.0588 2.384842 4.881664 
1 1 1   10    8    5 o  255.906   6.5261 28858.41  1407.93 27973.86  1725.19 30622.37  2436.24  250.385   7.7597  261.427   10.495 -11.04260 13.05214 
1 1 1   10    8    6 o  275.282   7.4521 34917.28  1689.88 36745.10  2070.37 31269.05  2924.98  286.895   8.1272  263.668   12.493 23.22714 14.90421 
1 1 1   10    8    7 o  202.997   4.3338 18354.55  781.164 18276.59  1103.39 18432.89  1106.08  202.564   6.1346  203.429   6.1233 -0.8655090 8.667633 
1 1 1   10    8    8 o  289.033   7.5256 37698.39  1816.99 36864.92  3138.62 38118.53  2228.37  286.078   12.356  291.987   8.5948 -5.908661 15.05111 
1 1 1   10    8    9 o   46.174   1.7611  913.222   70.535  1108.84  115.924  798.225   88.882   49.958   2.6133   42.389   2.3614 7.568100 3.522133 
1 1 1   10    8   10 o  127.810   3.2959  7193.67  323.266  7422.75  653.253  7119.38  372.008  129.065   5.7002  126.554   3.3105 2.511574 6.591747 
1 1 1   10    8   11 o  112.223   2.8702  5419.70  249.325  5976.44  505.154  5240.40  286.677  115.859   4.9103  108.588   2.9732 7.271828 5.740299 
1 1 1   10    8   12 o   65.744   2.3722  1978.36  127.770  1771.19  223.658  2078.72  155.672   63.093   3.9923   68.395   2.5633 -5.302223 4.744332 
1 1 1   10    8   13 o   44.683   1.8577  884.392   62.010  892.942  129.658  881.856   70.609   44.809   3.2587   44.556   1.7847 0.2526741 3.715430 
1 1 1   10    8   14 o  282.971   7.2859 35848.79  1728.78 37128.50  3004.93 35215.67  2113.60  285.945   11.835  279.996   8.5013 5.949310 14.57183 
1 1 1   10    8   15 o  177.599   4.7044 14038.36  700.444 14332.49  1214.93 13891.92  857.255  178.766   7.6539  176.432   5.4720 2.333969 9.408793 
1 1 1   10    8   16 o   47.153   2.3494  1016.93   95.618  820.307  143.556  1173.72  128.192   42.928   3.7662   51.379   2.8099 -8.451233 4.698886 
1 1 1   10    8   17 o   55.065   3.5035  1349.39  171.303  1349.39  171.303   0.0000   0.0000   55.065   3.5035  ?   ?       ?      ? 
1 1 1   10    8   18 o   61.310   2.2581  1703.24  111.674  1598.34  203.543  1748.41  133.573   59.905   3.8266   62.715   2.3986 -2.809975 4.516188 
1 1 1   10    8   19 o  116.817   3.3935  6159.16  326.395  5904.32  576.817  6279.19  395.867  114.901   5.6537  118.734   3.7548 -3.832939 6.786955 
1 1 1   10    8   20 o  189.044   5.7529 15981.38  965.692   0.0000   0.0000 15981.38  965.692  ?   ?   189.044   5.7529      ?      ? 
1 1 1   10    8   21 f  201.325   5.4506 18363.47  911.055 17910.36  1590.74 18584.65  1111.38  198.958   9.0043  203.692   6.1448 -4.734177 10.90119 
1 1 1   10    8   22 o  125.361   2.8708  7007.89  319.436  7061.38  459.010  6957.65  444.824  125.818   4.1086  124.904   4.0108 0.9137192 5.741684 
1 1 1   10    8   23 o  194.910   5.1461 16984.56  838.206 17672.21  1468.46 16652.22  1020.85  197.267   8.3834  192.554   5.9707 4.713058 10.29229 
1 1 1   10    8   24 o   98.250   2.3951  4301.63  208.686  4364.57  303.817  4245.42  287.141   98.921   3.4589   97.580   3.3140 1.341087 4.790246 
1 1 1   10    8   25 o   47.976   2.0460  1083.14   80.789  1209.80  100.958  857.624  134.714   52.137   2.1808   43.816   3.4626 8.321323 4.092091 
1 1 1   10    8   26 o   83.387   4.5537  3122.54  337.173  3122.54  337.173   0.0000   0.0000   83.387   4.5537  ?   ?       ?      ? 
1 1 1   10    8   27 f   92.212   3.2988  3829.46  269.440  3893.57  396.469  3774.43  367.292   92.885   4.8071   91.539   4.5188 1.345749 6.597523 
1 1 1   10    8   28 o   34.975   1.8895  549.998   57.783  569.400   76.180  523.714   88.671   35.726   2.4014   34.224   2.9178 1.502201 3.778960 
1 1 1   10    8   29 o   47.741   1.7439  1038.57   71.807  916.893  111.996  1123.51   93.571   45.281   2.7855   50.202   2.0991 -4.920998 3.487869 
1 1 1   10    8   30 o   61.722   2.5108  1702.61  137.608   0.0000   0.0000  1702.61  137.608  ?   ?    61.722   2.5108      ?      ? 
1 1 1   10    8   31 o   82.500   2.9857  3052.26  218.722   0.0000   0.0000  3052.26  218.722  ?   ?    82.500   2.9857      ?      ? 
1 1 1   10    8   32 o   30.252   2.0754  406.794   48.870  418.252   96.443  402.836   56.687   30.463   3.5655   30.041   2.1251 0.4214306 4.150755 
1 1 1   10    8   33 o  118.040   3.5382  6387.13  344.089  6493.28  614.244  6338.58  415.381  117.961   5.8643  118.119   3.9604 -0.1574478 7.076360 
1 1 1   10    8   34 o   39.224   1.6987  700.216   56.606  649.585   93.035  729.977   71.328   38.024   2.7555   40.423   1.9872 -2.398956 3.397324 
1 1 1   10    8   35 o   34.196   1.7254  504.541   51.177  621.136   84.152  436.111   64.469   37.196   2.5479   31.196   2.3274 5.999830 3.450885 
1 1 1   10    8   36 o   41.752   2.7396  785.669  101.565  785.669  101.565   0.0000   0.0000   41.752   2.7396  ?   ?       ?      ? 
1 1 1   10    8   37 f   40.062   1.9614  729.313   69.372  823.965   98.672  636.798   97.551   42.688   2.6032   37.436   2.9347 5.252068 3.922878 
1 1 1   10    8   38 o   55.841   2.2983  1426.82  111.651  1426.46  144.296  1427.37  176.254   56.001   2.9018   55.681   3.5649 0.3201447 4.596646 
1 1 1   10    8   39 o   46.202   2.2074  915.175   81.372  1122.78  160.141  842.914   94.479   49.247   3.6622   43.157   2.4655 6.090321 4.414760 
1 1 1   10    9    0 o  106.204   3.6388  5074.21  339.359  4563.29  486.495  5558.44  473.615  100.878   5.4679  111.530   4.8027 -0.000000 0.000000 
1 1 1   10    9    1 o   90.582   2.2232  3646.61  178.747  3521.35  252.454  3772.55  253.121   89.021   3.1938   92.144   3.0937 -3.122955 4.446481 
1 1 1   10    9    2 o  245.515   7.5671 27084.45  1644.28 29435.59  2317.47 24701.01  2333.33  256.382   10.180  234.648   11.199 21.73386 15.13422 
1 1 1   10    9    3 o  285.646   7.5430 36672.91  1798.44 36877.02  2200.53 36262.32  3120.96  287.312   8.6256  283.980   12.377 3.332184 15.08608 
1 1 1   10    9    4 o   93.026   2.2483  3845.22  185.693  3766.61  261.690  3924.95  263.537   92.068   3.2011   93.985   3.1579 -1.916344 4.496568 
1 1 1   10    9    5 o  338.862   8.3613 49534.53  2410.34 44905.95  2952.81 58777.57  4172.71  316.519   10.506  361.206   13.010 -44.68689 16.72256 
1 1 1   10    9    6 o  242.100   6.2997 26400.28  1272.16 26768.77  1558.83 25665.43  2201.32  244.962   7.1666  239.238   10.363 5.723236 12.59933 
1 1 1   10    9    7 o  140.200   3.7878  8764.23  446.819  8713.09  764.649  8790.75  550.606  139.824   6.1588  140.576   4.4111 -0.7518768 7.575505 
1 1 1   10    9    8 o  116.911   3.7509  6077.87  389.082  5784.96  539.004  6396.56  562.219  113.973   5.3260  119.849   5.2830 -5.876442 7.501827 
1 1 1   10    9    9 o  234.778   6.3757 25078.06  1238.57 25791.14  1512.71 23627.65  2157.40  240.333   7.0885  229.223   10.600 11.10941 12.75138 
1 1 1   10    9   10 o   37.389   1.7766  627.267   47.559  610.753  104.505  631.580   53.410   37.068   3.1751   37.711   1.5950 -0.6435776 3.553205 
1 1 1   10    9   11 o  158.002   4.6337 11393.52  604.685 10464.37  1049.83 11854.81  739.710  152.893   7.7330  163.112   5.1073 -10.21950 9.267350 
1 1 1   10    9   12 o  255.248   6.8654 29791.94  1457.16 28079.84  2512.79 30659.39  1788.61  248.941   11.368  261.555   7.7014 -12.61389 13.73089 
1 1 1   10    9   13 o   92.135   2.9028  3837.08  222.031  3612.60  384.621  3949.28  271.912   90.036   4.8109   94.234   3.2496 -4.197998 5.805613 
1 1 1   10    9   14 o  168.694   4.2267 12599.86  548.321 12937.53  1102.54 12488.90  632.023  169.928   7.3071  167.460   4.2505 2.468170 8.453390 
1 1 1   10    9   15 o  245.751   6.4565 27143.52  1327.48 27479.21  2305.36 26977.00  1623.69  246.262   10.543  245.241   7.4563 1.020538 12.91309 
1 1 1   10    9   16 f   52.663   3.4840  1234.15  162.919  1234.15  162.919   0.0000   0.0000   52.663   3.4840  ?   ?       ?      ? 
1 1 1   10    9   17 o  122.341   3.5508  6774.02  357.274  6429.76  630.995  6936.47  433.447  119.892   5.9272  124.790   3.9117 -4.898056 7.101649 
1 1 1   10    9   18 o  146.793   4.5736  9611.56  596.146   0.0000   0.0000  9611.56  596.146  ?   ?   146.793   4.5736      ?      ? 
1 1 1   10    9   19 o  116.571   5.2950  6071.67  548.079   0.0000   0.0000  6071.67  548.079  ?   ?   116.571   5.2950      ?      ? 
1 1 1   10    9   20 o  107.156   3.5377  5111.95  336.605   0.0000   0.0000  5111.95  336.605  ?   ?   107.156   3.5377      ?      ? 
1 1 1   10    9   21 o   95.145   2.7676  3954.08  219.062  4265.67  390.843  3811.36  264.515   97.761   4.5025   92.528   3.2195 5.233124 5.535117 
1 1 1   10    9   22 o  125.230   2.9150  7009.91  323.569  6717.68  465.034  7284.15  450.503  122.673   4.2692  127.788   3.9703 -5.114464 5.830063 
1 1 1   10    9   23 o  140.560   3.1737  8833.31  395.979  8917.47  568.273  8753.88  552.077  141.201   4.5325  139.920   4.4436 1.281113 6.347348 
1 1 1   10    9   24 o   36.904   1.6596  622.336   52.665  528.351   81.670  689.238   68.905   34.441   2.6705   39.366   1.9713 -4.924938 3.319286 
1 1 1   10    9   25 f   93.060   2.8050  3791.83  224.600  3553.80  280.809  4214.49  374.191   89.172   3.5465   96.948   4.3468 -7.775215 5.610008 
1 1 1   10    9   26 o   5.7268   2.5873 -15.4518   28.042 -15.4518   28.042   0.0000   0.0000   5.7268   2.5873  ?   ?       ?      ? 
1 1 1   10    9   27 o   89.335   3.2507  3601.60  256.957  3586.07  379.028  3614.81  349.544   89.095   4.7911   89.574   4.3948 -0.4787903 6.501389 
1 1 1   10    9   28 o   89.613   3.2717  3633.52  259.759  3625.10  379.806  3640.91  356.051   89.459   4.7814   89.767   4.4669 -0.3085098 6.543333 
1 1 1   10    9   29 o   33.233   1.5902  475.790   45.938  578.098   74.921  414.157   58.151   35.990   2.3444   30.475   2.1490 5.514883 3.180304 
1 1 1   10    9   30 o  126.629   5.9438  7393.29  668.315   0.0000   0.0000  7393.29  668.315  ?   ?   126.629   5.9438      ?      ? 
1 1 1   10    9   31 f   34.027   1.6155  527.055   46.559  482.845   76.782  552.764   58.551   32.843   2.6329   35.212   1.8727 -2.368874 3.230943 
1 1 1   10    9   32 o   24.279   1.7992  278.187   36.610  208.119   57.431  326.150   47.516   21.524   3.0050   27.034   1.9794 -5.510540 3.598335 
1 1 1   10    9   33 o   48.922   1.6773  1070.65   72.755  1089.89  106.190  1053.62   99.883   49.327   2.4245   48.518   2.3185 0.8092346 3.354609 
1 1 1   10    9   34 f   79.078   2.1926  2821.69  153.314  2806.85  227.030  2834.14  207.871   78.828   3.2435   79.327   2.9511 -0.4992752 4.385155 
1 1 1   10    9   35 o   88.341   2.8809  3586.96  217.210  3633.01  273.305  3507.99  357.880   89.491   3.4394   87.191   4.6225 2.299332 5.761714 
1 1 1   10    9   36 o   22.136   2.2170  222.423   43.540  213.416   61.818  231.290   61.333   21.679   3.2113   22.593   3.0574 -0.9131279 4.433956 
1 1 1   10    9   37 f   64.692   2.4419  1933.43  136.146  1977.85  174.222  1863.76  218.195   65.925   2.9763   63.460   3.8722 2.464485 4.883862 
1 1 1   10    9   38 o   24.122   2.9223  252.326   57.909  345.271  106.545  213.358   68.988   27.076   4.4316   21.168   3.8105 5.908026 5.844590 
1 1 1   10    9   39 o   98.397   3.1567  4504.39  256.329  4805.73  460.262  4368.91  308.620   99.645   5.2019   97.149   3.5777 2.495682 6.313458 
1 1 1   10   10    0 o  135.186   4.3938  8193.89  523.828  7739.29  748.440  8630.41  733.399  131.439   6.4482  138.932   5.9701 -0.000000 0.000000 
1 1 1   10   10    1 o  192.186   5.0328 16421.42  809.065 16321.72  988.852 16623.33  1407.19  191.449   5.8169  192.923   8.2145 -1.473465 10.06554 
1 1 1   10   10    2 o  100.758   2.9891  4516.41  250.307  4519.80  304.515  4509.34  439.515  100.845   3.4007  100.671   4.9168 0.1740952 5.978279 
1 1 1   10   10    3 o  187.379   5.7868 15695.03  962.258 16123.78  1351.35 15254.02  1370.53  190.001   8.0099  184.757   8.3541 5.243988 11.57367 
1 1 1   10   10    4 o  217.226   4.6324 21038.44  893.480 21235.16  1262.15 20840.82  1265.00  218.249   6.5129  216.202   6.5894 2.046478 9.264854 
1 1 1   10   10    5 o  163.498   4.4394 11950.58  603.748 12015.93  736.069 11816.22  1055.45  164.299   5.0454  162.697   7.3059 1.602692 8.878757 
1 1 1   10   10    6 o  140.573   4.3908  8812.06  547.638  8376.76  771.495  9254.14  777.493  137.061   6.3392  144.086   6.0770 -7.024506 8.781538 
1 1 1   10   10    7 o   68.089   2.5572  2064.72  154.344  2145.33  215.016  1979.02  221.689   69.466   3.4859   66.712   3.7424 2.753906 5.114429 
1 1 1   10   10    8 o  202.372   5.3660 18312.80  908.096 18277.79  1574.38 18330.25  1111.65  202.000   8.7775  202.744   6.1750 -0.7438202 10.73199 
1 1 1   10   10    9 o   91.321   2.2332  3708.50  180.997  3763.13  253.242  3651.45  258.784   92.011   3.0996   90.631   3.2157 1.379738 4.466376 
1 1 1   10   10   10 o   37.451   1.3290  626.264   43.388  605.325   67.567  640.956   56.599   36.913   2.0614   37.988   1.6779 -1.074860 2.657989 
1 1 1   10   10   11 o  236.361   7.1215 25003.87  1494.63   0.0000   0.0000 25003.87  1494.63  ?   ?   236.361   7.1215      ?      ? 
1 1 1   10   10   12 o  116.539   2.4480  6009.82  249.051  6211.48  392.568  5873.99  322.189  118.148   3.7420  114.931   3.1571 3.216820 4.895904 
1 1 1   10   10   13 o  130.905   3.4572  7701.02  349.886  7512.94  689.264  7766.31  406.099  129.686   5.9856  132.124   3.4615 -2.438141 6.914413 
1 1 1   10   10   14 o   29.047   1.7008  335.377   37.574  454.405   81.480  303.229   42.345   31.968   2.8705   26.126   1.8253 5.841761 3.401660 
1 1 1   10   10   15 o  116.304   3.9987  6100.17  408.750  5260.10  589.789  6876.58  567.003  108.464   6.1239  124.144   5.1437 -15.68002 7.997481 
1 1 1   10   10   16 o   82.657   3.0423  3054.14  222.563  2894.71  322.419  3199.26  307.606   80.574   4.5065   84.739   4.0882 -4.164581 6.084533 
1 1 1   10   10   17 o  125.695   4.1183  7078.71  458.786  6815.72  661.262  7322.79  637.057  123.406   6.0347  127.984   5.6058 -4.578316 8.236633 
1 1 1   10   10   18 o   54.442   2.2807  1317.51  110.252   0.0000   0.0000  1317.51  110.252  ?   ?    54.442   2.2807      ?      ? 
1 1 1   10   10   19 o  234.229   7.0828 24621.49  1473.09   0.0000   0.0000 24621.49  1473.09  ?   ?   234.229   7.0828      ?      ? 
1 1 1   10   10   20 o  114.653   3.8574  5895.61  391.448  5607.19  567.669  6157.10  540.511  111.932   5.7116  117.375   5.1861 -5.442719 7.714805 
1 1 1   10   10   21 o   83.656   2.1231  3106.43  157.484  3300.99  230.007  2934.71  216.077   86.115   3.0080   81.198   2.9970 4.917412 4.246144 
1 1 1   10   10   22 o   72.464   2.4312  2353.78  149.838  2387.71  187.507  2293.82  249.238   73.233   2.8835   71.694   3.9151 1.538734 4.862406 
1 1 1   10   10   23 o   94.496   2.3898  4001.16  199.508  3725.20  290.418  4247.78  274.546   91.370   3.5796   97.622   3.1673 -6.251869 4.779660 
1 1 1   10   10   24 o   37.644   1.9340  626.075   63.569  602.750   82.035  661.131  100.570   36.786   2.5115   38.503   2.9416 -1.716934 3.867929 
1 1 1   10   10   25 o  103.465   5.2021  4823.99  477.926  4823.99  477.926   0.0000   0.0000  103.465   5.2021  ?   ?       ?      ? 
1 1 1   10   10   26 o   72.104   4.2121  2337.23  269.672  2337.23  269.672   0.0000   0.0000   72.104   4.2121  ?   ?       ?      ? 
1 1 1   10   10   27 o  100.749   4.8174  4592.89  430.966   0.0000   0.0000  4592.89  430.966  ?   ?   100.749   4.8174      ?      ? 
1 1 1   10   10   28 o   34.240   1.6069  520.978   48.140  534.701   75.195  511.447   62.665   34.608   2.4470   33.873   2.0835 0.7351799 3.213805 
1 1 1   10   10   29 o  131.978   4.0569  8183.21  434.369  7502.03  774.706  8495.54  524.583  126.934   6.8735  137.023   4.3116 -10.08914 8.113831 
1 1 1   10   10   30 o  109.242   3.4970  5573.89  308.031  5108.62  555.701  5780.26  370.093  105.227   5.9474  113.256   3.6801 -8.029190 6.993937 
1 1 1   10   10   31 o  124.023   4.0002  7387.36  398.107  6317.59  707.619  7882.77  481.545  116.106   6.8637  131.940   4.1103 -15.83402 8.000320 
1 1 1   10   10   32 o   38.236   1.7041  647.982   56.867  689.463   90.228  620.647   73.245   39.216   2.5911   37.257   2.2141 1.959900 3.408230 
1 1 1   10   10   33 o   95.267   2.4833  4121.58  209.032  3905.48  306.016  4310.61  286.210   92.812   3.7133   97.721   3.2984 -4.909210 4.966692 
1 1 1   10   10   34 o  152.786   4.5497 11271.71  579.254 11696.82  716.883 10472.11  983.188  158.887   5.0813  146.686   7.5486 12.20120 9.099474 
1 1 1   10   10   35 o   61.049   2.9312  1682.38  158.893  1682.38  158.893   0.0000   0.0000   61.049   2.9312  ?   ?       ?      ? 
1 1 1   10   10   36 o   47.606   1.8327  1016.96   76.258  1057.27  119.805  989.511   98.875   48.332   2.7916   46.881   2.3752 1.450722 3.665359 
1 1 1   10   10   37 o   23.849   2.0298  250.217   40.900  233.389   49.907  284.634   71.373   22.735   2.4722   24.962   3.2201 -2.227102 4.059629 
1 1 1   10   10   38 o   36.646   2.5349  595.347   80.702  750.784  131.775  502.059  102.086   40.281   3.6842   33.011   3.4828 7.270084 5.069823 
1 1 1   10   11    0 o   30.841   3.2563  436.473   86.900  436.473   86.900   0.0000   0.0000   30.841   3.2563   30.841   3.2563 -0.000000 0.000000 
1 1 1   10   11    1 o   65.460   2.3345  1901.48  126.187  1896.15  152.500  1913.07  224.720   65.328   2.6290   65.591   3.8584 -0.2632370 4.668935 
1 1 1   10   11    2 o  251.124   5.2977 28182.77  1180.26 26809.94  1668.40 29558.07  1669.89  244.963   7.6703  257.286   7.3095 -12.32298 10.59541 
1 1 1   10   11    3 o   97.654   3.5667  4312.77  304.179  5008.73  420.034  3545.30  441.086  106.099   4.4585   89.209   5.5684 16.89011 7.133393 
1 1 1   10   11    4 o  137.055   3.7359  8334.58  431.745  8464.99  739.446  8267.13  531.808  137.799   6.0433  136.311   4.3938 1.488678 7.471743 
1 1 1   10   11    5 o   36.268   1.7269  578.640   54.311  610.390   87.753  558.927   69.145   37.064   2.6664   35.472   2.1953 1.592216 3.453871 
1 1 1   10   11    6 o  339.591   10.333 52482.81  3115.31 53343.12  4392.17 51611.79  4419.40  342.488   14.443  336.694   14.782 5.793915 20.66660 
1 1 1   10   11    7 o  151.880   4.7575 10269.79  641.607 10269.79  641.607   0.0000   0.0000  151.880   4.7575  ?   ?       ?      ? 
1 1 1   10   11    8 o  273.638   8.1253 33548.84  1974.24 33548.84  1974.24   0.0000   0.0000  273.638   8.1253  ?   ?       ?      ? 
1 1 1   10   11    9 o  162.837   4.4485 11832.25  602.399 11807.78  732.959 11883.18  1057.45  162.754   5.0718  162.920   7.3097 -0.1661224 8.896919 
1 1 1   10   11   10 o  121.185   2.7779  6538.87  298.797  6681.98  419.837  6391.98  425.341  122.534   3.8587  119.835   3.9973 2.699005 5.555884 
1 1 1   10   11   11 o  164.496   4.5053 12543.03  555.349 11249.00  1119.32 12965.59  639.629  158.352   7.9606  170.641   4.2214 -12.28824 9.010609 
1 1 1   10   11   12 o  143.821   3.8914  9084.90  470.084  9681.52  820.572  8793.46  573.523  147.166   6.2795  140.477   4.5979 6.689362 7.782860 
1 1 1   10   11   13 o   98.595   2.4100  4326.87  210.832  4128.18  297.772  4526.60  298.553   96.319   3.4817  100.870   3.3333 -4.550499 4.820045 
1 1 1   10   11   14 o   18.423   1.6596  144.707   26.080  130.457   32.034  172.718   44.912   17.135   2.1055   19.712   2.5660 -2.576925 3.319274 
1 1 1   10   11   15 o  145.184   4.6874  9460.71  603.228  8979.38  862.522  9921.55  843.966  141.515   6.8641  148.853   6.3853 -7.337540 9.374850 
1 1 1   10   11   16 o   22.501   2.2894  257.310   28.722  193.504   76.609  267.745   30.981   20.449   4.3527   24.552   1.4211 -4.102905 4.578789 
1 1 1   10   11   17 o  113.897   3.3206  5795.22  311.527  5772.08  555.655  5805.83  376.216  113.622   5.5075  114.172   3.7110 -0.5499802 6.641113 
1 1 1   10   11   18 f  194.193   5.9384 16870.31  1023.98   0.0000   0.0000 16870.31  1023.98  ?   ?   194.193   5.9384      ?      ? 
1 1 1   10   11   19 o  200.579   6.1813 18182.93  1100.76 18388.16  1572.19 17985.59  1541.69  201.673   8.7795  199.484   8.7037 2.188934 12.36260 
1 1 1   10   11   20 o  212.687   5.7213 20469.80  1011.77 20388.19  1770.41 20509.38  1232.95  211.697   9.4184  213.678   6.4983 -1.981796 11.44261 
1 1 1   10   11   21 f  108.780   2.6084  5278.91  251.649  5213.88  363.493  5338.76  348.736  108.123   3.7861  109.436   3.5888 -1.312248 5.216713 
1 1 1   10   11   22 o   79.950   2.6684  2851.95  175.574  2855.99  314.081  2850.12  211.748   79.912   4.4264   79.989   2.9813 -0.7743835E-01 5.336732 
1 1 1   10   11   23 o   91.702   3.1379  3751.51  255.505   0.0000   0.0000  3751.51  255.505  ?   ?    91.702   3.1379      ?      ? 
1 1 1   10   11   24 o   76.466   4.3591  2622.24  295.973  2622.24  295.973   0.0000   0.0000   76.466   4.3591  ?   ?       ?      ? 
1 1 1   10   11   25 o   73.469   4.2462  2423.89  277.007  2423.89  277.007   0.0000   0.0000   73.469   4.2462  ?   ?       ?      ? 
1 1 1   10   11   26 o  121.217   3.4554  6553.62  358.224  6318.42  446.388  6979.11  600.385  118.474   4.2433  123.960   5.4546 -5.486069 6.910733 
1 1 1   10   11   27 o   82.482   2.1818  3043.66  159.228  3074.49  235.786  3017.80  215.891   82.838   3.2055   82.126   2.9605 0.7124329 4.363524 
1 1 1   10   11   28 o   42.944   2.3386  828.069   87.621  823.588  137.061  831.166  113.945   42.804   3.6062   43.085   2.9784 -0.2809601 4.677109 
1 1 1   10   11   29 o   72.052   2.6002  2367.92  149.904  2270.10  277.962  2408.04  178.009   70.755   4.4243   73.349   2.7332 -2.593376 5.200416 
1 1 1   10   11   30 o   80.575   2.2955  2949.98  162.398  2560.63  236.243  3298.80  223.608   75.389   3.5291   85.761   2.9364 -10.37177 4.590969 
1 1 1   10   11   31 o   48.371   1.9914  1059.78   78.635  1022.30  141.254  1076.61   94.659   47.646   3.3388   49.096   2.1714 -1.449272 3.982742 
1 1 1   10   11   32 o   26.614   1.4507  326.035   33.023  274.136   51.713  361.769   42.911   24.745   2.3536   28.484   1.6966 -3.738205 2.901338 
1 1 1   10   11   33 o  126.452   3.0317  7310.36  340.087  7349.85  492.135  7274.27  470.504  126.704   4.3743  126.201   4.1987 0.5028458 6.063310 
1 1 1   10   11   34 o   12.778   2.5290   77.344   30.077   61.641   46.136   88.951   39.665   11.803   3.8402   13.753   3.2918 -1.950571 5.058034 
1 1 1   10   11   35 o   10.688   2.3129   46.134   23.207   73.423   40.654   32.942   28.265   12.521   3.5134   8.8542   3.0091 3.666796 4.625866 
1 1 1   10   11   36 o   14.625   2.4746  101.654   29.094   92.839   58.162  104.596   33.600   14.031   4.2793   15.218   2.4865 -1.187252 4.949210 
1 1 1   10   11   37 o   35.915   2.6156  597.968   81.016  586.992  130.198  604.903  103.492   35.470   4.1339   36.360   3.2056 -0.8898659 5.231144 
1 1 1   10   11   38 o   17.137   1.5701  135.919   23.159  114.750   35.675  151.338   30.446   15.914   2.5245   18.360   1.8676 -2.445545 3.140244 
1 1 1   10   12    0 o   43.050   3.4156  838.809  128.675  838.809  128.675   0.0000   0.0000   43.050   3.4156   43.050   3.4156 -0.000000 0.000000 
1 1 1   10   12    1 o  126.188   4.1635  7097.97  466.502  7071.97  659.817  7123.96  659.649  125.955   5.8996  126.420   5.8764 -0.4641190 8.326914 
1 1 1   10   12    2 o  182.348   4.0731 14819.62  659.492 14745.77  932.273 14893.60  933.054  181.892   5.7722  182.804   5.7482 -0.9123993 8.146233 
1 1 1   10   12    3 o   74.974   1.9927  2497.99  132.660  2500.39  187.209  2495.58  188.012   75.011   2.8107   74.938   2.8255 0.7256317E-01 3.985438 
1 1 1   10   12    4 o   73.438   2.8530  2411.57  184.847  2535.97  251.786  2266.15  272.235   75.513   3.7551   71.363   4.2962 4.149185 5.705992 
1 1 1   10   12    5 o  127.808   3.5513  7318.48  381.198  7145.15  651.707  7408.63  469.982  126.580   5.7983  129.036   4.1019 -2.455391 7.102549 
1 1 1   10   12    6 o  140.368   3.1888  8773.62  397.448  8776.65  560.822  8770.58  563.340  140.394   4.4988  140.343   4.5206 0.5058289E-01 6.377650 
1 1 1   10   12    7 o   61.195   1.8188  1669.45   98.497  1803.45  138.107  1530.73  140.515   63.705   2.4415   58.684   2.6966 5.020168 3.637673 
1 1 1   10   12    8 o  204.131   6.1613 18612.37  1116.78 18612.37  1116.78   0.0000   0.0000  204.131   6.1613  ?   ?       ?      ? 
1 1 1   10   12    9 o  201.958   5.5366 18659.91  926.359 19385.83  1136.07 17219.63  1600.23  208.322   6.1416  195.594   9.2139 12.72856 11.07320 
1 1 1   10   12   10 o  178.751   3.8920 14275.10  616.805 15126.35  870.293 13415.97  874.310  184.141   5.3227  173.361   5.6797 10.78023 7.783978 
1 1 1   10   12   11 o  173.914   4.3592 13035.25  640.599 12044.35  780.264 15084.34  1122.04  164.285   5.3488  183.543   6.8847 -19.25835 8.718333 
1 1 1   10   12   12 o  125.518   3.6481  7134.26  377.169  6743.69  663.557  7320.68  458.426  122.821   6.0844  128.215   4.0266 -5.394417 7.296173 
1 1 1   10   12   13 o  117.168   3.3234  5991.95  325.453  6499.88  576.082  5753.85  394.426  120.662   5.3769  113.675   3.9077 6.986931 6.646849 
1 1 1   10   12   14 o  239.919   6.1665 25603.76  1246.83 24836.07  1528.07 27133.01  2156.70  235.180   7.3174  244.658   9.9276 -9.477890 12.33294 
1 1 1   10   12   15 o   14.508   1.2500   93.435   16.090   88.343   22.433   98.831   23.091   14.101   1.7916   14.915   1.7436 -0.8137903 2.499978 
1 1 1   10   12   16 o  147.299   4.7191  9735.36  616.937  9621.06  882.822  9844.46  862.494  146.427   6.7900  148.170   6.5556 -1.743591 9.438161 
1 1 1   10   12   17 o   72.141   2.6951  2314.19  172.638   0.0000   0.0000  2314.19  172.638  ?   ?    72.141   2.6951      ?      ? 
1 1 1   10   12   18 o   99.211   3.6186  4458.57  314.248  3797.00  459.561  5039.57  430.672   92.140   5.6171  106.283   4.5635 -14.14349 7.237215 
1 1 1   10   12   19 o   77.626   2.8188  2808.17  172.200  2418.81  318.865  2968.47  204.601   73.572   4.8810   81.680   2.8210 -8.108040 5.637566 
1 1 1   10   12   20 o   47.846   2.1330  1017.79   80.422  1022.26  155.001  1016.14   94.075   47.887   3.6453   47.805   2.2162 0.8246613E-01 4.266099 
1 1 1   10   12   21 o  108.171   3.2514  5260.60  288.282  5167.15  516.765  5302.83  347.354  107.308   5.4234  109.034   3.5878 -1.725327 6.502771 
1 1 1   10   12   22 o  142.064   4.0804  9173.87  477.309  8878.64  844.439  9312.48  578.606  139.962   6.7947  144.165   4.5200 -4.202438 8.160805 
1 1 1   10   12   23 o  113.456   5.5638  5807.99  560.512  5807.99  560.512   0.0000   0.0000  113.456   5.5638  ?   ?       ?      ? 
1 1 1   10   12   24 o   69.749   2.8846  2170.28  178.650  2170.28  178.650   0.0000   0.0000   69.749   2.8846  ?   ?       ?      ? 
1 1 1   10   12   25 o   57.098   2.1542  1454.12  106.689  1442.13  136.703  1472.80  170.641   56.839   2.7086   57.358   3.3505 -0.5187531 4.308411 
1 1 1   10   12   26 o   25.564   1.6267  311.258   33.024  244.494   58.547  342.412   39.994   23.388   2.8192   27.740   1.6237 -4.352371 3.253356 
1 1 1   10   12   27 o   32.256   2.1176  499.786   48.024  410.088  102.984  524.711   54.287   30.184   3.8424   34.327   1.7810 -4.142916 4.235133 
1 1 1   10   12   28 o   63.492   2.6369  1802.94  147.779  1930.91  224.093  1704.46  196.580   65.439   3.8566   61.544   3.5972 3.895348 5.273852 
1 1 1   10   12   29 o   87.217   2.3559  3453.15  180.543  3074.06  264.986  3781.59  246.653   82.611   3.6124   91.823   3.0252 -9.212189 4.711841 
1 1 1   10   12   30 o   77.553   2.1190  2692.39  145.375  2767.30  216.349  2630.73  196.294   78.505   3.1037   76.601   2.8859 1.903442 4.238083 
1 1 1   10   12   31 f   41.524   1.7108  761.684   62.079  828.692   98.444  717.446   79.988   42.996   2.5786   40.052   2.2491 2.943958 3.421639 
1 1 1   10   12   32 o   53.894   1.8616  1307.02   87.881  1279.36  135.074  1327.32  115.723   53.349   2.8514   54.439   2.3940 -1.089981 3.723149 
1 1 1   10   12   33 o   41.706   2.0687  785.078   75.943  797.196  101.437  769.622  114.557   42.114   2.7126   41.297   3.1240 0.8172340 4.137353 
1 1 1   10   12   34 o   53.136   2.2306  1259.91  103.546  1184.66  133.319  1374.32  164.385   51.233   2.9306   55.039   3.3636 -3.806641 4.461217 
1 1 1   10   12   35 o   27.548   1.7770  339.616   42.315  352.708   68.695  331.611   53.715   27.929   2.7701   27.168   2.2267 0.7606525 3.554074 
1 1 1   10   12   36 o   59.849   2.5382  1618.80  134.888   0.0000   0.0000  1618.80  134.888  ?   ?    59.849   2.5382      ?      ? 
1 1 1   10   12   37 o   15.986   2.8535  137.564   46.403   19.117   82.424  192.525   56.146   11.450   4.8039   20.523   3.0811 -9.072459 5.707062 
1 1 1   10   12   38 o   10.376   2.8238   36.172   37.327 -17.7690   71.515   56.371   43.761   9.5171   4.2279   11.235   3.7443 -1.717920 5.647518 
1 1 1   10   13    0 o  120.677   4.1230  6563.69  436.668  5876.90  626.907  7210.92  608.586  114.391   6.2139  126.963   5.4208 -0.000000 0.000000 
1 1 1   10   13    1 o  109.925   3.1867  5341.04  292.522  5497.56  512.615  5265.46  356.214  111.056   5.1983  108.794   3.6874 2.262260 6.373334 
1 1 1   10   13    2 o  106.359   3.6776  5042.82  347.314  5037.19  490.757  5048.46  491.597  106.300   5.1994  106.418   5.2025 -0.1185913 7.355194 
1 1 1   10   13    3 o  117.461   3.4964  6388.41  338.264  5469.68  578.200  6866.47  417.089  110.698   5.8824  124.225   3.7813 -13.52654 6.992868 
1 1 1   10   13    4 o  154.090   4.8671 10619.25  665.759 10550.73  929.578 10691.41  953.946  153.591   6.8161  154.590   6.9496 -0.9981537 9.734239 
1 1 1   10   13    5 o  127.952   4.1226  7299.40  468.077  6965.88  650.094  7658.45  674.503  124.917   5.8610  130.987   5.7992 -6.070198 8.245112 
1 1 1   10   13    6 o   80.260   2.0927  2864.92  149.090  2931.78  209.971  2796.92  211.729   81.207   2.9119   79.313   3.0064 1.893288 4.185444 
1 1 1   10   13    7 o   94.587   2.9061  3968.06  228.013  3941.22  276.410  4025.23  403.374   94.135   3.3069   95.040   4.7799 -0.9053116 5.812296 
1 1 1   10   13    8 o  190.787   4.9545 16470.86  789.276 15764.19  1357.10 16832.07  970.244  187.382   8.1564  194.192   5.6268 -6.809921 9.909015 
1 1 1   10   13    9 o  208.060   5.5884 19721.79  966.140 20293.39  1184.77 18587.17  1669.21  213.053   6.2627  203.067   9.2573 9.985916 11.17672 
1 1 1   10   13   10 o  149.192   4.7204  9922.91  625.334  9922.91  625.334   0.0000   0.0000  149.192   4.7204  ?   ?       ?      ? 
1 1 1   10   13   11 o   98.597   2.9725  4355.02  242.691  4399.66  295.030  4261.59  426.800   99.444   3.3412   97.751   4.9172 1.692131 5.944948 
1 1 1   10   13   12 o  151.047   4.5128 10657.94  554.792 11460.96  677.977  9030.34  965.218  160.306   4.7630  141.787   7.6666 18.51877 9.025675 
1 1 1   10   13   13 o   32.706   1.7520  490.025   48.325  425.386   79.143  528.450   61.021   30.926   2.8821   34.486   1.9928 -3.559635 3.503922 
1 1 1   10   13   14 o  147.529   4.6619  9753.78  609.822 10473.49  871.972  9064.77  853.174  152.890   6.4230  142.167   6.7585 10.72270 9.323782 
1 1 1   10   13   15 o   17.903   2.1643  149.142   31.081  156.401   37.986  134.441   54.061   18.758   2.2807   17.049   3.6790 1.708769 4.328562 
1 1 1   10   13   16 o   76.777   2.5835  2797.53  160.707  2161.18  273.707  3132.33  198.532   69.623   4.4274   83.931   2.6639 -14.30853 5.167055 
1 1 1   10   13   17 o  172.685   4.6240 13270.03  665.362 13669.16  1170.28 13079.39  808.806  174.300   7.5615  171.070   5.3246 3.229355 9.248071 
1 1 1   10   13   18 o   67.013   2.7964  2031.18  163.573  1806.98  246.611  2207.30  218.574   63.632   4.3647   70.393   3.4969 -6.761173 5.592709 
1 1 1   10   13   19 o   77.945   2.5519  2677.48  165.217  2793.88  293.449  2623.45  199.913   79.119   4.1770   76.770   2.9327 2.348648 5.103716 
1 1 1   10   13   20 o   91.701   2.9630  3819.93  220.164  3600.28  398.398  3916.49  264.165   89.649   5.0048   93.753   3.1732 -4.104378 5.925999 
1 1 1   10   13   21 o   92.454   2.3955  3815.10  196.556  3683.06  278.531  3946.09  277.416   90.851   3.4527   94.057   3.3217 -3.205841 4.791097 
1 1 1   10   13   22 f   95.061   4.7978  4060.30  404.979  4060.30  404.979   0.0000   0.0000   95.061   4.7978  ?   ?       ?      ? 
1 1 1   10   13   23 o   67.423   2.8097  2027.11  168.211  2027.11  168.211   0.0000   0.0000   67.423   2.8097  ?   ?       ?      ? 
1 1 1   10   13   24 o   70.369   2.4597  2256.55  146.370  2356.51  183.521  2081.82  242.645   72.647   2.8450   68.091   4.0133 4.556625 4.919388 
1 1 1   10   13   25 o   60.919   2.2966  1658.01  112.648  1670.66  209.600  1652.87  133.579   60.973   3.8714   60.865   2.4717 0.1080780 4.593148 
1 1 1   10   13   26 o   57.191   2.2422  1452.14  102.990  1497.09  193.514  1434.37  121.649   57.694   3.7774   56.689   2.4167 1.005127 4.484383 
1 1 1   10   13   27 o   62.545   2.4599  1808.71  121.670  1642.04  226.621  1876.21  144.218   60.283   4.2337   64.806   2.5062 -4.523117 4.919879 
1 1 1   10   13   28 o   52.610   1.7457  1242.86   81.086  1168.44  118.943  1307.46  110.830   51.110   2.6209   54.111   2.3067 -3.000416 3.491406 
1 1 1   10   13   29 o   46.965   3.7118  995.389  154.791  995.389  154.791   0.0000   0.0000   46.965   3.7118  ?   ?       ?      ? 
1 1 1   10   13   30 o   54.159   1.8404  1314.91   87.415  1307.96  134.361  1320.01  115.107   53.996   2.8024   54.321   2.3864 -0.3253822 3.680813 
1 1 1   10   13   31 o   43.868   1.7408  855.394   66.743  900.062  105.165  825.269   86.366   44.789   2.6443   42.947   2.2647 1.841156 3.481614 
1 1 1   10   13   32 o   21.800   2.8706  210.382   48.104  243.542   95.529  199.117   55.678   22.575   4.9058   21.025   2.9824 1.550442 5.741227 
1 1 1   10   13   33 o   57.266   2.2312  1451.56  112.217  1274.20  146.240  1705.56  175.005   53.116   3.1006   61.416   3.2091 -8.299580 4.462318 
1 1 1   10   13   34 o   47.280   2.3031  1011.11   84.439  1020.94  166.495  1007.71   97.973   47.184   3.9739   47.375   2.3290 -0.1907349 4.606101 
1 1 1   10   13   35 o   63.850   2.6482  1845.26  150.140   0.0000   0.0000  1845.26  150.140  ?   ?    63.850   2.6482      ?      ? 
1 1 1   10   13   36 o   46.459   1.8157  963.346   73.869  1056.74  116.381  900.338   95.593   48.266   2.7155   44.652   2.4110 3.614204 3.631393 
1 1 1   10   13   37 o   38.382   2.1876  674.395   73.881  677.414   98.314  670.478  111.984   38.559   2.8715   38.204   3.3011 0.3546600 4.375204 
1 1 1   10   14    0 o   34.362   2.2815  539.273   67.670  530.843  101.519  546.013   90.778   34.052   3.4379   34.673   3.0002 -0.000000 0.000000 
1 1 1   10   14    1 o  106.965   2.5871  5090.65  245.720  5094.04  347.335  5087.26  347.666  107.000   3.6558  106.929   3.6617 0.7165527E-01 5.174231 
1 1 1   10   14    2 f  120.602   5.7390  6491.99  614.578   0.0000   0.0000  6491.99  614.578  ?   ?   120.602   5.7390      ?      ? 
1 1 1   10   14    3 o   82.950   3.1198  3059.69  229.788   0.0000   0.0000  3059.69  229.788  ?   ?    82.950   3.1198      ?      ? 
1 1 1   10   14    4 o   67.260   2.7188  2186.40  143.314  2448.03  173.316  1620.73  254.845   74.213   2.6301   60.306   4.7591 13.90681 5.437515 
1 1 1   10   14    5 o   92.951   2.7910  3757.09  217.367  3589.37  263.813  4111.65  383.582   89.832   3.3074   96.070   4.4966 -6.238472 5.581935 
1 1 1   10   14    6 o  122.719   3.5826  6904.65  364.464  6166.68  623.370  7287.93  449.250  117.490   5.9753  127.948   3.9543 -10.45791 7.165227 
1 1 1   10   14    7 o   41.032   1.6022  748.489   58.246  684.618   81.679  814.575   83.083   39.249   2.3437   42.815   2.1854 -3.566219 3.204493 
1 1 1   10   14    8 o  214.620   5.7068 20544.52  1025.69 20240.33  1252.89 21162.65  1786.02  212.646   6.6355  216.595   9.2865 -3.948242 11.41355 
1 1 1   10   14    9 o  115.928   2.7085  5984.59  278.640  5729.30  393.058  6242.49  395.064  113.437   3.9023  118.420   3.7571 -4.983803 5.416995 
1 1 1   10   14   10 o  188.238   5.8226 15835.86  973.206 15835.86  973.206   0.0000   0.0000  188.238   5.8226  ?   ?       ?      ? 
1 1 1   10   14   11 o   40.813   2.2097  740.278   80.078  740.278   80.078   0.0000   0.0000   40.813   2.2097  ?   ?       ?      ? 
1 1 1   10   14   12 o  237.355   7.0949 25289.22  1495.30 25289.22  1495.30   0.0000   0.0000  237.355   7.0949  ?   ?       ?      ? 
1 1 1   10   14   13 o  121.019   3.4164  6562.36  346.004  6614.33  424.610  6459.64  596.932  121.844   3.9246  120.195   5.5931 1.649643 6.832708 
1 1 1   10   14   14 o  170.398   5.2466 12971.96  793.824   0.0000   0.0000 12971.96  793.824  ?   ?   170.398   5.2466      ?      ? 
1 1 1   10   14   15 o  134.792   4.2583  8133.38  509.245  7743.18  719.359  8525.37  721.008  131.525   6.1596  138.058   5.8816 -6.532883 8.516656 
1 1 1   10   14   16 o  198.301   4.1787 17612.03  735.435 17064.44  1042.94 18153.62  1037.21  195.204   6.0171  201.398   5.7999 -6.194901 8.357320 
1 1 1   10   14   17 o   23.508   2.1167  231.580   37.635  273.817   80.143  219.630   42.628   24.789   3.6410   22.227   2.1598 2.561632 4.233402 
1 1 1   10   14   18 o   82.850   2.8481  3176.45  188.501  2794.71  342.749  3341.97  225.699   79.053   4.8828   86.647   2.9335 -7.594147 5.696275 
1 1 1   10   14   19 o  164.850   4.5993 12335.71  626.561 12003.16  1102.74 12494.25  761.406  162.734   7.6315  166.967   5.1357 -4.233627 9.198663 
1 1 1   10   14   20 o   71.088   4.1722  2259.90  263.362  2259.90  263.362   0.0000   0.0000   71.088   4.1722  ?   ?       ?      ? 
1 1 1   10   14   21 o   91.526   4.8027  3763.89  390.309  3763.89  390.309   0.0000   0.0000   91.526   4.8027  ?   ?       ?      ? 
1 1 1   10   14   22 f   33.800   2.4208  508.829   72.655  508.829   72.655   0.0000   0.0000   33.800   2.4208  ?   ?       ?      ? 
1 1 1   10   14   23 o   51.894   1.9706  1177.80   88.633  1098.43  112.099  1310.16  144.767   49.631   2.5437   54.157   3.0105 -4.525211 3.941196 
1 1 1   10   14   24 o   24.555   1.7195  278.429   35.910  229.760   56.647  311.127   46.431   22.678   2.8131   26.431   1.9784 -3.753397 3.439095 
1 1 1   10   14   25 o   58.826   2.6526  1588.17  135.547  1278.67  198.411  1859.04  185.612   53.247   4.1965   64.405   3.2456 -11.15842 5.305148 
1 1 1   10   14   26 o   42.172   2.2236  847.745   69.370  704.121  139.226  895.176   80.009   39.527   3.9668   44.816   2.0106 -5.289474 4.447264 
1 1 1   10   14   27 o   71.461   2.3955  2292.29  147.518  2281.96  187.159  2309.25  239.700   71.355   2.9540   71.568   3.7719 -0.2134094 4.790961 
1 1 1   10   14   28 o   34.952   1.6066  535.684   47.344  577.154   82.185  515.087   57.920   35.916   2.5770   33.988   1.9192 1.927628 3.213163 
1 1 1   10   14   29 o   26.124   2.3490  313.557   51.862  284.417   85.591  330.462   65.193   25.086   3.8425   27.162   2.7031 -2.075912 4.698027 
1 1 1   10   14   30 o   25.774   1.7132  281.000   37.844  363.421   64.756  238.251   46.637   28.472   2.5614   23.077   2.2760 5.395414 3.426487 
1 1 1   10   14   31 o   11.675   2.4289   63.649   26.736   51.943   43.679   70.663   33.811   11.062   3.7407   12.288   3.0992 -1.225989 4.857754 
1 1 1   10   14   32 o   53.923   2.3007  1276.49   97.657  1396.75  191.999  1234.52  113.425   55.377   3.9047   52.468   2.4346 2.908970 4.601484 
1 1 1   10   14   33 o   90.133   4.6948  3762.27  375.735   0.0000   0.0000  3762.27  375.735  ?   ?    90.133   4.6948      ?      ? 
1 1 1   10   14   34 f   34.863   2.1755  561.352   54.778  535.985  117.714  568.364   61.887   34.115   3.8860   35.612   1.9572 -1.496552 4.350997 
1 1 1   10   14   35 o   37.848   1.6523  650.832   55.046  568.985   79.307  726.914   76.463   35.488   2.5168   40.208   2.1417 -4.719955 3.304695 
1 1 1   10   14   36 o   22.106   2.2218  236.542   38.230  253.191   46.316  200.947   67.721   23.703   2.2006   20.509   3.8604 3.193588 4.443577 
1 1 1   10   14   37 o   13.934   2.3253  105.989   28.772  132.397   34.146   41.339   53.427   17.124   2.2458   10.744   4.0724 6.379418 4.650565 
1 1 1   10   15    0 o  194.114   8.4883 16930.91  1456.69   0.0000   0.0000 16930.91  1456.69  194.114   8.4883  194.114   8.4883 -0.000000 0.000000 
1 1 1   10   15    1 o  126.054   3.5041  7050.07  372.240  7197.83  639.054  6974.19  457.949  126.964   5.6685  125.145   4.1212 1.819710 7.008298 
1 1 1   10   15    2 o   96.164   2.7579  3967.96  226.694  4659.81  387.473  3607.90  279.526  102.281   4.2664   90.048   3.4959 12.23352 5.515772 
1 1 1   10   15    3 o  114.832   3.2451  5800.25  311.817  6104.54  546.986  5653.76  379.525  116.964   5.2667  112.700   3.7926 4.264633 6.490116 
1 1 1   10   15    4 o   47.509   2.2695  1045.68   86.420  904.369  155.566  1108.74  103.932   45.070   3.8872   49.948   2.3434 -4.877792 4.538958 
1 1 1   10   15    5 o  189.390   5.1825 16233.73  815.343 15651.53  1418.45 16521.02  996.405  186.486   8.5661  192.294   5.8356 -5.807419 10.36494 
1 1 1   10   15    6 o  114.246   3.8934  5847.01  393.634  6214.67  547.264  5452.90  566.605  118.012   5.2226  110.480   5.7758 7.531677 7.786866 
1 1 1   10   15    7 o  142.051   3.9640  9190.36  468.318  8487.44  803.656  9551.79  576.276  137.699   6.5729  146.404   4.4329 -8.705276 7.928029 
1 1 1   10   15    8 o  142.375   3.1973  9036.53  404.206  9073.45  571.713  8999.64  571.554  142.667   4.5130  142.083   4.5303 0.5836792 6.394634 
1 1 1   10   15    9 o  235.484   6.0693 24548.19  1205.17 23590.92  1475.01 26470.69  2090.30  229.229   7.2467  241.738   9.7382 -12.50893 12.13867 
1 1 1   10   15   10 o  141.901   3.7954  8803.05  454.870  8398.25  556.704  9616.10  788.980  137.222   4.5689  146.580   6.0618 -9.358521 7.590868 
1 1 1   10   15   11 o  217.662   5.8303 21504.44  1058.78 21804.76  1298.29 20908.07  1829.50  220.527   6.6302  214.798   9.5922 5.728729 11.66057 
1 1 1   10   15   12 o  177.264   4.8661 14346.32  716.088 14825.28  878.473 13397.79  1236.24  182.113   5.4325  172.415   8.0750 9.697510 9.732291 
1 1 1   10   15   13 o  100.114   3.4712  4507.43  305.729  5138.94  428.598  3853.22  436.236  107.350   4.4964   92.878   5.2896 14.47243 6.942457 
1 1 1   10   15   14 o  226.799   6.9517 23328.42  1399.96 23314.80  1975.43 23342.15  1984.28  226.742   9.8117  226.855   9.8507 -0.1139984 13.90350 
1 1 1   10   15   15 o  130.340   3.6946  7597.57  397.924  7585.31  705.861  7603.29  481.776  130.098   6.1103  130.581   4.1551 -0.4821472 7.389217 
1 1 1   10   15   16 o  102.382   2.9004  4619.44  252.392  4486.59  312.294  4869.61  428.561  100.352   3.5047  104.413   4.6224 -4.061653 5.800870 
1 1 1   10   15   17 o   65.241   2.2105  1873.68  121.606  1827.69  149.219  1964.62  209.834   64.092   2.6220   66.390   3.5595 -2.297455 4.420958 
1 1 1   10   15   18 o  107.146   3.2457  5166.93  284.845  5054.70  510.749  5217.59  343.169  106.136   5.4195  108.156   3.5733 -2.020149 6.491495 
1 1 1   10   15   19 o  143.119   6.5039  9258.26  826.529   0.0000   0.0000  9258.26  826.529  ?   ?   143.119   6.5039      ?      ? 
1 1 1   10   15   20 o   50.848   3.7477  1156.31  169.210  1156.31  169.210   0.0000   0.0000   50.848   3.7477  ?   ?       ?      ? 
1 1 1   10   15   21 o  122.014   4.0478  6668.78  438.542  6668.78  438.542   0.0000   0.0000  122.014   4.0478  ?   ?       ?      ? 
1 1 1   10   15   22 o   27.597   1.4124  341.428   34.310  388.888   48.175  292.578   48.876   29.563   1.8352   25.632   2.1475 3.931307 2.824863 
1 1 1   10   15   23 o   41.068   1.6531  754.877   59.620  731.178   90.517  773.037   79.235   40.482   2.5181   41.653   2.1423 -1.170937 3.306142 
1 1 1   10   15   24 o   14.441   2.3879  100.657   27.438   79.713   55.300  107.496   31.602   13.357   4.1895   15.524   2.2925 -2.167025 4.775701 
1 1 1   10   15   25 o   6.6955   1.2220   10.209   8.8858   44.743   15.594  -6.3945   10.813   9.8640   1.8484   3.5271   1.5989 6.336868 2.443949 
1 1 1   10   15   26 o   5.7193   1.7361  -1.4659   15.811 -30.2190   30.612   8.9951   18.465   5.4451   2.5462   5.9935   2.3606 -0.5483365 3.472151 
1 1 1   10   15   27 o   62.712   1.8993  1753.43  105.099  1819.57  158.939  1702.03  140.100   63.735   2.8084   61.689   2.5577 2.046303 3.798564 
1 1 1   10   15   28 o   49.373   1.6696  1087.27   73.071  1124.55  107.138  1054.84   99.915   50.157   2.4056   48.590   2.3158 1.567307 3.339152 
1 1 1   10   15   29 o   46.845   2.1434  944.299   75.307  1068.99  160.520  909.109   85.274   48.586   3.7207   45.104   2.1292 3.482357 4.286885 
1 1 1   10   15   30 o   48.747   3.1708  1071.19  137.246   0.0000   0.0000  1071.19  137.246  ?   ?    48.747   3.1708      ?      ? 
1 1 1   10   15   31 o  103.775   3.1449  4844.83  268.769  5198.46  486.737  4689.71  322.373  105.854   5.1785  101.696   3.5700 4.158066 6.289809 
1 1 1   10   15   32 o   10.080   2.2493   47.808   21.668   55.763   24.639   20.660   45.515   10.924   2.5811   9.2369   3.6846 1.686905 4.498665 
1 1 1   10   15   33 o   86.346   2.9690  3446.64  206.123  3417.80  381.115  3458.56  245.057   85.389   5.0265   87.303   3.1612 -1.913841 5.937952 
1 1 1   10   15   34 o   29.689   1.8797  398.229   47.240  402.203   80.008  396.103   58.531   29.715   3.0323   29.663   2.2222 0.5193138E-01 3.759378 
1 1 1   10   15   35 o   16.867   1.9855   96.630   24.446  206.357   57.910   72.836   26.967   21.259   3.0679   12.475   2.5213 8.783982 3.970995 
1 1 1   10   15   36 o   31.199   2.2361  446.509   61.480  449.621   82.289  442.576   92.497   31.385   2.9528   31.013   3.3589 0.3714371 4.472293 
1 1 1   10   16    0 o   80.765   4.2253  2924.58  301.122   0.0000   0.0000  2924.58  301.122   80.765   4.2253   80.765   4.2253 -0.000000 0.000000 
1 1 1   10   16    1 o   62.014   2.2066  1694.51  116.358  1656.35  144.238  1765.64  196.898   61.039   2.6613   62.989   3.5204 -1.949997 4.413121 
1 1 1   10   16    2 o  141.884   3.2623  8973.87  411.003  8983.93  581.347  8963.80  581.145  141.964   4.6118  141.804   4.6154 0.1595764 6.524632 
1 1 1   10   16    3 o  128.917   2.9314  7404.37  335.472  7602.32  474.562  7206.65  474.295  130.646   4.0908  127.189   4.1996 3.456314 5.862771 
1 1 1   10   16    4 o  164.589   3.6864 12103.03  537.960 11348.40  760.700 12858.01  760.880  159.424   5.3737  169.754   5.0479 -10.32925 7.372787 
1 1 1   10   16    5 o  207.899   5.9462 20201.10  1009.68 17484.42  1755.11 21544.89  1234.39  196.412   10.064  219.385   6.3366 -22.97310 11.89236 
1 1 1   10   16    6 o  117.768   3.3236  6099.82  327.690  6445.78  574.754  5933.20  398.869  120.120   5.3886  115.416   3.8921 4.704735 6.647233 
1 1 1   10   16    7 o   25.881   2.5580  319.084   51.364  146.645   70.596  513.045   74.873   17.791   4.4735   33.971   2.4822 -16.18015 5.115982 
1 1 1   10   16    8 o  141.994   4.5453  9032.27  573.050  8948.01  804.810  9118.92  816.139  141.325   6.4134  142.663   6.4427 -1.337402 9.090677 
1 1 1   10   16    9 o  203.819   4.4138 18616.57  797.996 19611.96  1130.21 17627.03  1126.88  209.300   6.0814  198.337   6.3986 10.96243 8.827548 
1 1 1   10   16   10 o  129.369   4.1825  7490.74  480.451  7466.88  677.649  7514.85  681.285  129.163   5.9085  129.575   5.9214 -0.4119263 8.365000 
1 1 1   10   16   11 o  195.721   5.2882 17382.59  862.788 17716.34  1058.40 16721.49  1489.61  198.975   5.9905  192.466   8.7163 6.508972 10.57643 
1 1 1   10   16   12 o   73.402   2.7721  2398.84  180.617  2313.23  252.533  2488.51  258.429   72.060   3.9467   74.744   3.8939 -2.683617 5.544258 
1 1 1   10   16   13 o  120.206   3.9686  6482.63  422.058  7060.46  593.822  5892.75  599.984  125.681   5.3211  114.732   5.8894 10.94933 7.937194 
1 1 1   10   16   14 o   34.375   1.6768  526.400   50.782  533.635   67.975  517.262   76.393   34.646   2.2096   34.104   2.5227 0.5424347 3.353531 
1 1 1   10   16   15 o  128.509   3.5933  7373.42  387.695  7344.32  475.953  7430.79  668.355  128.289   4.1782  128.729   5.8472 -0.4394073 7.186578 
1 1 1   10   16   16 o   27.815   2.4816  343.628   60.463  352.409   94.049  337.441   78.938   28.108   3.7683   27.522   3.2302 0.5863266 4.963258 
1 1 1   10   16   17 o   97.259   3.4416  4232.57  297.010  4349.78  429.837  4125.48  410.875   98.538   4.9126   95.980   4.8211 2.558380 6.883100 
1 1 1   10   16   18 o  117.857   3.1391  6010.62  314.346  5541.66  385.309  6943.94  543.575  111.338   3.8974  124.377   4.9219 -13.03885 6.278168 
1 1 1   10   16   19 o   41.035   3.6439  752.800  132.773  752.800  132.773   0.0000   0.0000   41.035   3.6439  ?   ?       ?      ? 
1 1 1   10   16   20 o   62.845   4.0060  1769.06  223.549  1769.06  223.549   0.0000   0.0000   62.845   4.0060  ?   ?       ?      ? 
1 1 1   10   16   21 o  109.609   3.7965  5437.31  369.233  5441.86  532.486  5433.10  512.440  109.613   5.4709  109.605   5.2654 0.8369446E-02 7.593095 
1 1 1   10   16   22 o   33.024   1.6022  483.710   46.599  504.261   71.180  468.296   61.645   33.627   2.3839   32.420   2.1414 1.207584 3.204437 
1 1 1   10   16   23 o   12.145   2.4289   58.139   24.677   93.302   49.581   46.560   28.451   14.172   3.8432   10.118   2.9714 4.053623 4.857866 
1 1 1   10   16   24 o   77.197   2.8029  2817.05  172.287  2370.55  310.132  3016.36  207.201   72.280   4.8322   82.114   2.8418 -9.834045 5.605879 
1 1 1   10   16   25 o   41.137   1.5583  754.698   56.884  767.417   82.212  743.015   78.789   41.466   2.2328   40.807   2.1744 0.6590843 3.116657 
1 1 1   10   16   26 o   54.510   1.7915  1315.27   86.086  1436.92  131.698  1224.51  113.751   56.676   2.6170   52.344   2.4474 4.331711 3.583051 
1 1 1   10   16   27 o   82.798   2.6488  3005.71  179.295  3322.77  331.778  2874.92  213.090   85.551   4.3675   80.046   2.9981 5.505539 5.297515 
1 1 1   10   16   28 o   36.015   1.6775  559.433   52.216  671.929   86.790  495.612   65.371   38.732   2.5236   33.298   2.2109 5.433731 3.355071 
1 1 1   10   16   29 o   33.362   2.0063  506.016   58.694  575.886   81.226  429.665   84.909   35.839   2.5524   30.885   3.0962 4.953680 4.012630 
1 1 1   10   16   30 o   50.733   2.6468  1199.55  115.415  1016.90  178.551  1330.63  151.265   47.158   4.2640   54.308   3.1368 -7.149506 5.293538 
1 1 1   10   16   31 o   18.385   2.7935  160.017   44.284  177.435   62.721  142.704   62.534   19.437   3.7702   17.334   4.1230 2.103014 5.586906 
1 1 1   10   16   32 o   49.013   2.2421  1041.15   86.065  1190.89  172.207  991.294   99.364   51.045   3.7993   46.981   2.3819 4.064060 4.484237 
1 1 1   10   16   33 f   20.827   2.9713  223.718   40.108  175.552   98.714  233.242   43.895   18.878   5.5321   22.777   2.1704 -3.898592 5.942604 
1 1 1   10   16   34 o   23.569   1.9794  246.219   38.499  268.133   69.768  236.624   46.164   24.218   3.2445   22.920   2.2683 1.297417 3.958766 
1 1 1   10   16   35 o   44.491   2.1178  909.273   83.058  1001.49  115.339  809.946  119.705   46.938   2.7674   42.044   3.2065 4.894112 4.235532 
1 1 1   10   17    0 o   18.624   3.3942  187.345   50.156  275.450   73.393  110.141   68.702   24.089   3.6880   13.159   5.6991 -0.000000 0.000000 
1 1 1   10   17    1 o  180.508   5.1975 15305.57  765.462 16565.76  939.559 12818.06  1320.04  192.530   5.4959  168.486   8.8234 24.04308 10.39509 
1 1 1   10   17    2 o   39.628   2.0427  721.631   67.753  776.872   84.818  624.237  112.622   41.807   2.2848   37.450   3.3868 4.356979 4.085434 
1 1 1   10   17    3 o   82.886   2.7534  3137.74  189.740  3298.20  234.172  2831.05  323.750   86.102   3.0629   79.671   4.5764 6.431381 5.506837 
1 1 1   10   17    4 o  175.431   3.8681 13782.28  600.618 15051.84  849.615 12513.98  849.190  183.577   5.2122  167.285   5.7169 16.29146 7.736283 
1 1 1   10   17    5 o   80.678   2.6352  2965.02  176.855  2702.62  302.351  3101.50  218.048   77.855   4.3736   83.500   2.9409 -5.645233 5.270401 
1 1 1   10   17    6 o  165.675   5.2698 12366.70  772.037 13709.45  1095.60 11042.31  1088.09  174.733   7.0614  156.617   7.8242 18.11584 10.53953 
1 1 1   10   17    7 o  156.039   4.9868 10933.97  690.907 11065.12  981.727 10805.27  972.518  156.968   7.0436  155.110   7.0611 1.858459 9.973554 
1 1 1   10   17    8 o   13.596   2.6055   85.118   32.261   80.577   46.434   89.355   44.856   13.284   3.7645   13.908   3.6031 -0.6242542 5.210950 
1 1 1   10   17    9 o   60.137   2.2307  1632.61  111.343  1677.93  136.270  1541.60  193.124   61.435   2.4980   58.839   3.6965 2.595768 4.461393 
1 1 1   10   17   10 o  147.629   4.0095  9647.87  499.158  9442.37  613.106 10051.86  859.640  145.475   4.7464  149.782   6.4636 -4.306503 8.019074 
1 1 1   10   17   11 o   17.375   2.4790  150.410   36.444  194.205   47.152   85.429   57.436   20.899   2.5410   13.851   4.2574 7.047180 4.958027 
1 1 1   10   17   12 o  137.177   4.4576  8474.32  540.031  9446.18  761.940  7493.32  765.510  145.197   5.9099  129.158   6.6749 16.03926 8.915221 
1 1 1   10   17   13 o  110.837   3.7623  5476.31  370.272  5476.31  370.272   0.0000   0.0000  110.837   3.7623  ?   ?       ?      ? 
1 1 1   10   17   14 o   73.633   2.4877  2427.04  153.674  2449.26  189.102  2383.83  263.706   74.179   2.8710   73.088   4.0634 1.091576 4.975323 
1 1 1   10   17   15 o   34.433   2.0263  548.579   57.071  586.531   69.846  472.341   98.995   36.317   2.1660   32.550   3.4251 3.766983 4.052538 
1 1 1   10   17   16 o   72.018   2.9394  2330.10  186.888  2173.89  273.360  2467.18  256.084   69.709   4.4164   74.327   3.8802 -4.618011 5.878780 
1 1 1   10   17   17 o   97.884   3.4915  4306.51  303.133  4272.88  438.017  4337.42  419.944   97.488   5.0601   98.280   4.8122 -0.7922974 6.982928 
1 1 1   10   17   18 o  117.067   3.8107  6131.17  396.121  6131.17  396.121   0.0000   0.0000  117.067   3.8107  ?   ?       ?      ? 
1 1 1   10   17   19 o   95.051   3.0874  4032.78  260.577  4032.78  260.577   0.0000   0.0000   95.051   3.0874  ?   ?       ?      ? 
1 1 1   10   17   20 o   46.956   1.6973  981.543   70.427  995.751  105.204  970.005   94.804   47.255   2.5072   46.657   2.2883 0.5979843 3.394509 
1 1 1   10   17   21 o   67.403   1.9668  2034.70  117.392  1918.56  168.960  2143.09  163.223   65.520   2.9042   69.286   2.6531 -3.765770 3.933608 
1 1 1   10   17   22 o   43.932   2.7529  1061.14   84.575  520.749  152.814  1299.76  101.544   33.863   5.0822   54.000   2.1178 -20.13669 5.505765 
1 1 1   10   17   23 o   27.606   1.5419  340.633   35.789  337.499   61.272  342.257   44.093   27.490   2.5102   27.723   1.7912 -0.2333260 3.083720 
1 1 1   10   17   24 o   27.558   1.6798  341.055   40.284  329.388   63.041  349.107   52.371   27.141   2.6159   27.976   2.1082 -0.8356400 3.359697 
1 1 1   10   17   25 o   62.008   2.2942  1655.12  114.718  1899.67  219.258  1562.94  134.613   64.897   3.8049   59.119   2.5643 5.778210 4.588379 
1 1 1   10   17   26 o   40.521   1.8730  741.718   64.124  712.901  107.755  757.520   79.791   39.852   3.0451   41.190   2.1816 -1.337845 3.745931 
1 1 1   10   17   27 o   40.004   1.7311  714.966   60.329  722.577   95.199  709.857   77.989   40.151   2.6702   39.856   2.2037 0.2946396 3.462152 
1 1 1   10   17   28 o   6.3729   1.6236   6.2523   14.496   31.064   19.590 -23.7794   21.552   8.2808   2.4742   4.4651   2.1032 3.815678 3.247285 
1 1 1   10   17   29 o   58.826   1.9149  1555.98   98.913  1544.07  151.205  1564.89  130.777   58.577   2.9071   59.075   2.4931 -0.4984093 3.829704 
1 1 1   10   17   30 o   50.289   1.8169  1139.36   78.907  1118.74  126.674  1152.44  100.866   49.847   2.8619   50.730   2.2392 -0.8823624 3.633851 
1 1 1   10   17   31 o   49.386   4.0769  1118.33  178.778  1118.33  178.778   0.0000   0.0000   49.386   4.0769  ?   ?       ?      ? 
1 1 1   10   17   32 o   19.247   2.2433  165.641   33.645  184.509   64.327  158.536   39.475   19.728   3.8101   18.766   2.3690 0.9620419 4.486572 
1 1 1   10   17   33 o   27.680   2.6805  367.636   49.636  341.660  111.231  374.095   55.465   26.521   4.9040   28.840   2.1659 -2.319397 5.361027 
1 1 1   10   17   34 o   30.264   2.2648  416.958   60.665  383.074   82.004  457.919   90.161   28.918   3.1936   31.611   3.2121 -2.693377 4.529576 
1 1 1   10   17   35 o   66.180   2.9845  2002.43  175.383  2002.43  175.383   0.0000   0.0000   66.180   2.9845  ?   ?       ?      ? 
1 1 1   10   18    0 f  312.449   9.7459 44634.87  2683.30 40851.75  3802.23 48388.40  3787.34  298.769   14.409  326.129   13.127 -0.000000 0.000000 
1 1 1   10   18    1 o   71.887   2.0412  2298.80  130.278  2340.55  184.530  2257.31  183.952   72.538   2.8649   71.235   2.9082 1.303711 4.082352 
1 1 1   10   18    2 o   24.940   1.8141  286.707   38.668  208.968   56.862  353.584   52.740   21.673   2.9547   28.206   2.1058 -6.533047 3.628281 
1 1 1   10   18    3 f  287.011   7.6417 37663.25  1831.94 37890.71  2245.56 37210.62  3167.67  289.612   8.7322  284.409   12.543 5.202942 15.28347 
1 1 1   10   18    4 o  209.014   9.1300 19760.29  1694.47 19760.29  1694.47   0.0000   0.0000  209.014   9.1300  ?   ?       ?      ? 
1 1 1   10   18    5 o  205.349   6.3605 18887.63  1159.76 18887.63  1159.76   0.0000   0.0000  205.349   6.3605  ?   ?       ?      ? 
1 1 1   10   18    6 o   77.857   2.5589  2684.33  167.700  2653.78  206.010  2744.33  288.730   77.238   3.0038   78.476   4.1435 -1.237923 5.117771 
1 1 1   10   18    7 o  155.305   3.4760 10769.19  479.140 10453.00  679.479 11081.92  675.748  153.022   5.0008  157.587   4.8292 -4.565231 6.951918 
1 1 1   10   18    9 o   42.207   3.2596  793.012  122.160   0.0000   0.0000  793.012  122.160  ?   ?    42.207   3.2596      ?      ? 
1 1 1   10   18   10 o  109.724   3.6936  5385.13  359.823  5459.03  508.024  5310.75  509.712  110.486   5.1783  108.962   5.2682 1.524628 7.387122 
1 1 1   10   18   11 f  105.677   3.1527  5008.06  279.427  5053.01  343.758  4920.51  479.737  106.480   3.6358  104.874   5.1517 1.606209 6.305465 
1 1 1   10   18   12 o   64.129   2.7005  1829.98  153.776  1829.98  153.776   0.0000   0.0000   64.129   2.7005  ?   ?       ?      ? 
1 1 1   10   18   13 o   19.064   2.2857  166.608   34.721  169.491   41.899  160.288   62.033   19.519   2.4175   18.610   3.8798 0.9092541 4.571310 
1 1 1   10   18   14 o   10.539   2.4269   34.948   24.056   20.067   27.770   79.683   48.148   7.8394   2.9439   13.238   3.8591 -5.398768 4.853754 
1 1 1   10   18   15 o  113.924   5.4166  5838.52  547.937   0.0000   0.0000  5838.52  547.937  ?   ?   113.924   5.4166      ?      ? 
1 1 1   10   18   16 o   47.196   2.1429  1048.82   80.418  1131.59   96.800  864.438  144.474   50.424   2.1620   43.969   3.7005 6.455338 4.285770 
1 1 1   10   18   17 o   57.906   3.4125  1498.04  175.464  1498.04  175.464   0.0000   0.0000   57.906   3.4125  ?   ?       ?      ? 
1 1 1   10   18   18 f   80.486   2.6134  2822.27  172.335  3100.21  317.493  2706.17  205.195   83.104   4.3025   77.868   2.9677 5.236588 5.226789 
1 1 1   10   18   19 o   84.022   2.9428  3442.05  196.986  2486.75  336.665  3939.35  242.906   74.137   5.1142   93.906   2.9131 -19.76933 5.885688 
1 1 1   10   18   20 o   84.545   2.2377  3262.94  163.436  2423.52  232.699  4080.12  229.597   73.507   3.5652   95.583   2.7052 -22.07568 4.475329 
1 1 1   10   18   21 o   86.212   3.0595  3327.56  234.207   0.0000   0.0000  3327.56  234.207  ?   ?    86.212   3.0595      ?      ? 
1 1 1   10   18   22 o   25.755   2.1201  289.742   42.125  311.791   85.212  282.611   48.460   26.335   3.6440   25.174   2.1679 1.161245 4.240131 
1 1 1   10   18   23 o   41.076   1.8578  760.223   64.833  734.682  107.817  774.690   81.142   40.486   2.9991   41.666   2.1932 -1.179535 3.715502 
1 1 1   10   18   24 o   39.840   1.7050  707.316   59.536  720.929   92.275  697.608   77.926   40.148   2.5884   39.532   2.2200 0.6163216 3.409982 
1 1 1   10   18   25 o   13.648   2.3007   84.767   25.958   92.448   46.663   81.324   31.238   14.062   3.6906   13.234   2.7481 0.8278408 4.601359 
1 1 1   10   18   26 o   18.590   1.6146  155.900   26.342  181.252   37.003  129.850   37.508   20.148   2.0683   17.033   2.4800 3.115623 3.229294 
1 1 1   10   18   27 o   9.3922   2.0985   40.218   23.603 -51.5489   51.564   64.540   26.547   7.0142   3.2878   11.770   2.6086 -4.755966 4.196951 
1 1 1   10   18   28 f   16.218   1.7191  118.016   24.719  114.515   35.617  121.269   34.333   15.981   2.5100   16.455   2.3497 -0.4745617 3.438212 
1 1 1   10   18   29 o  102.459   2.6250  4760.45  238.523  5096.75  345.429  4453.96  329.762  105.936   3.6722   98.982   3.7520 6.953949 5.249985 
1 1 1   10   18   30 o   47.151   2.3621  1017.13   97.983  1111.52  134.381  909.986  143.175   49.590   3.0518   44.712   3.6062 4.877357 4.724241 
1 1 1   10   18   31 o   9.2745   2.5338   30.706   25.535 -38.8001   72.753   40.471   27.270   9.0842   4.1293   9.4649   2.9376 -0.3807364 5.067631 
1 1 1   10   18   32 o   60.043   1.9365  1621.92  102.463  1733.46  156.669  1538.56  135.445   61.779   2.8560   58.308   2.6161 3.471081 3.873061 
1 1 1   10   18   33 o   13.801   3.2059   90.609   45.797   45.934   83.900  109.569   54.658   12.529   5.0010   15.074   4.0127 -2.544332 6.411849 
1 1 1   10   18   34 o   46.266   2.0303  994.648   80.824  1068.11  104.805  886.848  126.960   48.586   2.4293   43.945   3.2536 4.640606 4.060528 
1 1 1   10   19    0 o  113.148   3.8575  5740.06  385.284  6004.89  550.143  5485.15  539.752  115.742   5.3795  110.554   5.5300 -0.000000 0.000000 
1 1 1   10   19    1 o   69.179   2.4437  2145.75  141.194  2176.55  173.193  2084.71  243.806   69.957   2.7881   68.402   4.0141 1.555321 4.887434 
1 1 1   10   19    2 o  142.781   3.2424  9101.76  410.597  8611.69  581.462  9589.17  579.885  138.925   4.7136  146.637   4.4536 -7.711792 6.484845 
1 1 1   10   19    3 o  202.013   5.4548 18385.20  921.380 18422.63  1128.54 18310.38  1595.63  202.787   6.2675  201.240   8.9296 1.547150 10.90961 
1 1 1   10   19    4 o  102.885   3.5635  4713.75  325.545  4713.75  325.545   0.0000   0.0000  102.885   3.5635  ?   ?       ?      ? 
1 1 1   10   19    5 o   83.836   2.6382  3072.95  188.853  2929.50  234.183  3339.75  319.373   81.125   3.2510   86.547   4.1558 -5.422890 5.276367 
1 1 1   10   19    6 o  196.732   6.1537 17544.59  1072.69 18826.79  1516.38 16260.22  1517.66  204.079   8.3680  189.384   9.0250 14.69565 12.30748 
1 1 1   10   19    7 o   32.008   2.0787  462.762   57.314  487.216   73.818  425.645   90.945   33.099   2.5117   30.917   3.3128 2.181664 4.157318 
1 1 1   10   19    8 o   26.681   3.2777  317.028   77.654   0.0000   0.0000  317.028   77.654  ?   ?    26.681   3.2777      ?      ? 
1 1 1   10   19   10 o   86.310   4.4370  3328.30  340.042   0.0000   0.0000  3328.30  340.042  ?   ?    86.310   4.4370      ?      ? 
1 1 1   10   19   11 o  106.140   3.3149  5238.02  289.042  5623.27  355.606  4487.96  496.190  112.290   3.5665   99.990   5.5887 12.29990 6.629710 
1 1 1   10   19   12 o   39.384   2.0973  718.168   68.103  773.238   84.093  613.215  116.092   41.692   2.2716   37.077   3.5263 4.615219 4.194581 
1 1 1   10   19   13 o   45.322   1.8624  904.349   73.947  855.111   95.925  976.467  116.091   43.828   2.4649   46.817   2.7926 -2.989056 3.724813 
1 1 1   10   19   14 o   98.660   3.4382  4374.46  301.177  4410.79  424.460  4337.61  427.414   99.081   4.8246   98.238   4.8999 0.8436356 6.876433 
1 1 1   10   19   15 o   61.084   3.9293  1670.12  213.123  1670.12  213.123   0.0000   0.0000   61.084   3.9293  ?   ?       ?      ? 
1 1 1   10   19   16 o   60.245   2.6189  1617.61  140.098  1617.61  140.098   0.0000   0.0000   60.245   2.6189  ?   ?       ?      ? 
1 1 1   10   19   17 o  130.013   3.7210  7722.58  403.057  7881.87  494.573  7407.58  695.502  132.458   4.2050  127.567   6.1401 4.890381 7.441942 
1 1 1   10   19   18 o   48.606   1.6778  1054.11   72.358  1027.78  103.507  1079.29  101.192   48.007   2.4282   49.205   2.3161 -1.198067 3.355657 
1 1 1   10   19   19 o   22.682   2.3094  229.439   46.512   0.0000   0.0000  229.439   46.512  ?   ?    22.682   2.3094      ?      ? 
1 1 1   10   19   20 o  120.307   3.6448  6858.73  358.598  5806.32  616.429  7397.06  440.875  112.414   6.1756  128.201   3.8729 -15.78683 7.289556 
1 1 1   10   19   21 o   11.358   1.8605   60.580   17.650   62.723   21.628   56.307   30.540   11.675   2.1660   11.040   3.0256 0.6351604 3.720975 
1 1 1   10   19   22 f   64.900   1.8830  1881.77  108.367  2023.33  156.150  1750.25  150.514   67.260   2.6146   62.540   2.7104 4.720631 3.765933 
1 1 1   10   19   23 o   84.079   2.2124  3170.98  164.927  3206.28  240.444  3139.62  226.649   84.498   3.2047   83.659   3.0511 0.8385010 4.424827 
1 1 1   10   19   24 f   75.614   2.0667  2548.83  138.167  2904.23  203.523  2245.01  188.175   80.493   2.8475   70.735   2.9960 9.758690 4.133352 
1 1 1   10   19   25 o   34.251   1.9851  525.754   60.307  514.453   83.053  538.358   87.711   33.868   2.7617   34.634   2.8521 -0.7662964 3.970103 
1 1 1   10   19   26 o   62.849   2.3675  1838.68  126.707  2028.46  163.435  1552.76  200.604   67.214   2.7384   58.484   3.8629 8.730244 4.735075 
1 1 1   10   19   27 o   23.923   1.8768  264.860   33.018  242.548   68.657  271.573   37.658   23.171   3.3369   24.675   1.7188 -1.503849 3.753573 
1 1 1   10   19   28 f   51.707   1.6335  1195.49   74.921  1271.99  108.469  1125.69  103.607   53.289   2.2923   50.124   2.3279 3.165199 3.267071 
1 1 1   10   19   29 f   27.041   2.7634  331.088   64.784  348.422  104.545  320.283   82.542   27.534   4.2761   26.548   3.5016 0.9862690 5.526824 
1 1 1   10   19   30 o   40.530   1.6338  737.228   58.705  753.886   85.815  722.575   80.484   40.949   2.3601   40.111   2.2598 0.8385391 3.267501 
1 1 1   10   19   31 o   25.102   2.0024  289.912   41.161  275.768   73.117  296.473   49.802   24.535   3.3561   25.669   2.1850 -1.133451 4.004740 
1 1 1   10   19   32 o   20.299   5.2350  204.974   94.969  204.974   94.969   0.0000   0.0000   20.299   5.2350  ?   ?       ?      ? 
1 1 1   10   19   33 o   53.266   2.4505  1305.21  114.461  1590.56  166.715  1050.77  157.428   58.916   3.1868   47.617   3.7234 11.29919 4.900949 
1 1 1   10   20    0 o   80.869   3.1058  2939.42  220.908  3201.43  314.360  2683.81  310.497   84.500   4.2136   77.238   4.5638 -0.000000 0.000000 
1 1 1   10   20    1 o  119.121   3.4287  6297.94  342.763  6209.92  419.564  6474.55  594.345  118.002   4.0043  120.239   5.5668 -2.237083 6.857370 
1 1 1   10   20    2 o   44.321   2.1588  877.841   80.123  884.847   98.376  864.034  138.091   44.604   2.4839   44.037   3.5315 0.5669975 4.317529 
1 1 1   10   20    3 o   63.230   2.3275  1766.58  123.485  1738.59  151.035  1823.02  214.459   62.511   2.7210   63.948   3.7768 -1.436935 4.654954 
1 1 1   10   20    4 o  111.790   2.7391  5570.90  271.779  5516.85  378.205  5628.60  390.811  111.235   3.8291  112.345   3.9177 -1.109764 5.478180 
1 1 1   10   20    5 o   68.483   2.4694  2124.21  141.600  2198.76  175.138  1983.48  240.615   70.291   2.8060   66.675   4.0642 3.615753 4.938765 
1 1 1   10   20    6 o   55.166   2.5362  1356.38  124.146  1426.09  176.879  1288.70  174.287   56.566   3.5215   53.765   3.6507 2.801670 5.072394 
1 1 1   10   20    7 o  139.812   4.5388  8807.69  562.317  9457.12  795.682  8159.71  794.792  145.036   6.1784  134.588   6.6506 10.44856 9.077654 
1 1 1   10   20    8 o  132.086   4.3272  7853.17  506.946  8290.28  717.735  7418.02  716.128  135.802   5.9521  128.369   6.2827 7.433212 8.654469 
1 1 1   10   20    9 o  132.260   4.3406  7820.93  509.763  7820.93  509.763   0.0000   0.0000  132.260   4.3406  ?   ?       ?      ? 
1 1 1   10   20   10 o   20.282   3.7023  189.313   64.219  189.313   64.219   0.0000   0.0000   20.282   3.7023  ?   ?       ?      ? 
1 1 1   10   20   11 o   51.314   2.4222  1187.36  109.115  1361.24  152.152  1003.24  156.565   55.247   3.1016   47.382   3.7213 7.865063 4.844412 
1 1 1   10   20   12 o   35.619   2.4086  561.541   75.821  638.104  113.306  499.457  102.032   37.799   3.3758   33.438   3.4364 4.361286 4.817178 
1 1 1   10   20   13 o   93.181   3.3186  3901.91  274.403  4047.48  387.132  3754.92  389.004   94.951   4.5917   91.410   4.7926 3.541191 6.637240 
1 1 1   10   20   14 o   41.283   3.5995  762.111  131.947  762.111  131.947   0.0000   0.0000   41.283   3.5995  ?   ?       ?      ? 
1 1 1   10   20   15 o  109.666   3.7245  5386.99  362.683  5386.99  362.683   0.0000   0.0000  109.666   3.7245  ?   ?       ?      ? 
1 1 1   10   20   16 o  142.643   4.6719  9325.51  591.718  9239.65  835.378  9411.97  838.259  141.971   6.6267  143.315   6.5872 -1.344574 9.343711 
1 1 1   10   20   17 o   39.543   1.8985  627.940   60.591  542.939   70.305  873.374  119.465   34.898   2.2688   44.189   3.0447 -9.290535 3.797080 
1 1 1   10   20   18 o   14.477   2.7124   98.637   31.734  102.320   36.042   85.932   66.937   14.886   2.8302   14.068   4.6280 0.8184519 5.424822 
1 1 1   10   20   19 o   78.769   2.6343  2879.48  171.085  2536.16  293.973  3055.31  210.383   74.899   4.4203   82.639   2.8671 -7.740334 5.268659 
1 1 1   10   20   20 o   76.940   2.0885  2650.88  142.560  2656.72  206.009  2645.50  197.483   77.007   3.0128   76.872   2.8932 0.1357803 4.177016 
1 1 1   10   20   21 f   40.934   1.4185  743.210   50.257  729.840   64.004  764.711   81.164   40.475   1.7809   41.392   2.2083 -0.9173126 2.836917 
1 1 1   10   20   22 o   32.635   1.5928  476.923   45.707  395.064   63.738  563.582   65.580   29.730   2.4144   35.540   2.0781 -5.809940 3.185556 
1 1 1   10   20   23 o   59.025   1.8290  1555.40   95.728  1626.55  139.941  1492.83  131.237   60.286   2.6142   57.764   2.5587 2.521572 3.658008 
1 1 1   10   20   24 o   80.145   2.6938  2995.05  182.549  3243.07  231.865  2590.66  296.074   84.914   3.0752   75.376   4.4237 9.538490 5.387566 
1 1 1   10   20   25 o   47.008   2.0675  987.378   85.594  946.489  113.058  1042.29  131.016   45.906   2.7736   48.111   3.0668 -2.205540 4.135047 
1 1 1   10   20   26 o   63.069   1.8826  1780.79  105.277  1904.82  153.502  1670.64  144.660   65.139   2.6539   60.999   2.6708 4.139732 3.765175 
1 1 1   10   20   27 f   15.527   2.8416  113.612   32.176   95.726   82.299  116.839   34.959   14.914   5.1332   16.141   2.4391 -1.227702 5.683200 
1 1 1   10   20   28 o   38.508   1.8257  661.216   60.385  688.515   99.711  645.406   75.882   39.072   2.8741   37.943   2.2523 1.128479 3.651426 
1 1 1   10   20   29 o   36.931   2.2542  626.105   72.292  656.539   94.404  582.955  112.410   38.124   2.7887   35.737   3.5424 2.387226 4.508392 
1 1 1   10   20   30 o   10.611   1.7544   49.834   18.896   92.221   27.149   10.008   26.316   14.321   2.1350   6.9013   2.7845 7.419617 3.508815 
1 1 1   10   20   31 o   45.760   2.4927  940.131   98.427  1061.31  163.006  870.595  123.479   47.879   3.8342   43.642   3.1864 4.236706 4.985437 
1 1 1   10   21    0 o   19.268   5.0945  196.234   75.303  196.234   75.303   0.0000   0.0000   19.268   5.0945   19.268   5.0945 -0.000000 0.000000 
1 1 1   10   21    1 o   78.211   2.5987  2719.11  170.669  2699.80  209.361  2757.37  294.665   77.857   3.0284   78.564   4.2239 -0.7076569 5.197391 
1 1 1   10   21    2 o   96.400   2.4197  4145.81  206.940  3961.34  293.490  4328.19  291.832   94.256   3.5067   98.544   3.3352 -4.287949 4.839483 
1 1 1   10   21    3 o  137.698   3.9032  8553.33  448.391  8381.51  776.884  8639.15  549.077  136.394   6.4147  139.001   4.4487 -2.607071 7.806318 
1 1 1   10   21    4 f   51.219   2.1681  1170.55   93.998  1174.84  116.629  1162.60  158.790   51.380   2.5564   51.058   3.5025 0.3218079 4.336193 
1 1 1   10   21    5 o   68.988   2.8110  2127.71  171.710  2329.41  244.354  1930.95  241.342   72.237   3.8095   65.738   4.1346 6.499634 5.622047 
1 1 1   10   21    6 o  125.421   4.1851  7101.31  463.635  7942.02  656.517  6264.89  654.843  132.949   5.5613  117.894   6.2555 15.05515 8.370137 
1 1 1   10   21    7 o   73.973   2.9414  2451.64  192.635  2669.19  272.603  2234.65  272.251   77.281   3.9726   70.666   4.3389 6.614868 5.882785 
1 1 1   10   21    8 o  127.705   4.2773  7404.23  480.950  8502.10  680.877  6310.93  679.458  137.364   5.5823  118.045   6.4823 19.31888 8.554640 
1 1 1   10   21    9 f  159.593   5.1336 11616.60  727.276 11933.08  1029.18 11300.93  1027.87  161.820   7.1626  157.365   7.3560 4.455368 10.26716 
1 1 1   10   21   10 o   9.8137   3.5255   36.174   39.118   36.174   39.118   0.0000   0.0000   9.8137   3.5255  ?   ?       ?      ? 
1 1 1   10   21   11 o   50.781   3.5326  1152.56  159.289  1152.56  159.289   0.0000   0.0000   50.781   3.5326  ?   ?       ?      ? 
1 1 1   10   21   12 o   12.001   2.6180   66.690   27.114   66.690   27.114   0.0000   0.0000   12.001   2.6180  ?   ?       ?      ? 
1 1 1   10   21   13 o   57.530   3.8453  1483.62  196.430  1483.62  196.430   0.0000   0.0000   57.530   3.8453  ?   ?       ?      ? 
1 1 1   10   21   14 o   50.024   2.2523  1165.83   92.893  1262.11  114.958  984.687  157.684   53.201   2.4335   46.847   3.7907 6.354713 4.504616 
1 1 1   10   21   15 o   26.830   2.3017  320.306   53.305  227.209   71.931  433.707   79.389   22.507   3.5993   31.153   2.8699 -8.646650 4.603446 
1 1 1   10   21   16 o   57.745   2.5933  1494.34  132.792  1394.81  183.344  1604.17  192.589   55.720   3.7057   59.769   3.6288 -4.049923 5.186611 
1 1 1   10   21   17 o   60.085   2.6604  1622.15  140.843  1365.00  194.703  1904.41  203.986   55.047   3.9834   65.122   3.5277 -10.07457 5.320874 
1 1 1   10   21   18 o   45.589   2.0943  904.233   79.729  856.870   96.319  1007.32  142.098   43.803   2.4764   47.374   3.3780 -3.570747 4.188512 
1 1 1   10   21   19 o   60.655   2.0878  1586.29   96.266  1531.21  109.709  1770.63  200.707   58.589   2.1088   62.721   3.6039 -4.131466 4.175510 
1 1 1   10   21   20 f   57.253   1.6493  1493.16   81.204  1600.65  104.987  1333.10  128.116   59.917   1.9734   54.589   2.6431 5.328030 3.298511 
1 1 1   10   21   21 o  112.701   3.2789  5699.74  309.441  6036.66  541.756  5536.60  376.987  114.693   5.3196  110.708   3.8350 3.984436 6.557862 
1 1 1   10   21   22 o   29.997   1.3869  397.250   35.666  386.123   44.642  416.884   59.302   29.439   1.7078   30.555   2.1857 -1.116137 2.773799 
1 1 1   10   21   23 o   54.110   2.1383  1305.39  101.146  1253.96  130.851  1381.73  159.430   52.851   2.7883   55.370   3.2427 -2.519520 4.276668 
1 1 1   10   21   24 o   44.724   1.7295  893.706   67.484  909.042  106.171  883.310   87.415   45.009   2.6566   44.439   2.2153 0.5697060 3.459036 
1 1 1   10   21   25 o   33.843   1.6062  513.056   48.231  492.432   68.386  533.468   68.034   33.159   2.3226   34.527   2.2192 -1.367039 3.212346 
1 1 1   10   21   26 f   57.215   2.4085  1501.26  110.117  1436.83  204.346  1527.62  130.720   56.088   4.1031   58.342   2.5233 -2.254284 4.816935 
1 1 1   10   21   27 o   56.652   2.3488  1432.60  106.352  1508.05  202.111  1403.71  125.067   57.416   3.9643   55.887   2.5203 1.528816 4.697625 
1 1 1   10   21   28 o   31.429   2.4601  447.231   60.787  457.714  117.661  443.414   70.996   31.485   4.2087   31.374   2.5485 0.1110039 4.920185 
1 1 1   10   21   29 o   35.894   2.2963  613.074   69.717  700.718   90.601  485.834  109.164   39.358   2.5925   32.431   3.7908 6.926254 4.592515 
1 1 1   10   21   30 o   29.084   2.7281  387.724   69.616  417.380  108.513  366.980   90.754   29.948   4.0806   28.220   3.6218 1.728302 5.456122 
1 1 1   10   21   31 o   19.879   2.5028  178.881   44.178  178.881   44.178   0.0000   0.0000   19.879   2.5028  ?   ?       ?      ? 
1 1 1   10   21   32 o   29.224   2.0639  389.009   53.461  372.007   73.004  408.672   78.507   28.548   2.8800   29.900   2.9570 -1.351643 4.127723 
1 1 1   10   22    0 o   51.968   2.5914  1220.63  118.155  1175.93  166.486  1265.99  167.714   50.981   3.7234   52.956   3.6051 -0.000000 0.000000 
1 1 1   10   22    1 o   72.173   2.4723  2307.29  149.735  2383.22  259.987  2269.60  183.163   72.988   4.0116   71.357   2.8908 1.630844 4.944625 
1 1 1   10   22    2 o   81.855   3.1038  3002.74  225.544  3081.89  319.426  2924.05  318.510   82.940   4.3373   80.770   4.4411 2.169472 6.207688 
1 1 1   10   22    3 o   66.179   2.7871  1964.06  163.360  2093.75  228.893  1829.42  233.219   68.433   3.7669   63.925   4.1087 4.507801 5.574168 
1 1 1   10   22    4 o  103.246   3.6060  4796.34  330.508  4897.06  466.354  4694.71  468.471  104.353   5.0330  102.140   5.1654 2.213318 7.211958 
1 1 1   10   22    5 o   57.751   2.5892  1491.14  132.764  1472.44  187.867  1509.80  187.647   57.386   3.6869   58.116   3.6363 -0.7291603 5.178407 
1 1 1   10   22    6 o   82.799   3.1034  3075.71  227.997  3212.60  322.687  2939.25  322.186   84.657   4.2927   80.940   4.4829 3.716690 6.206753 
1 1 1   10   22    7 o  136.278   3.9993  8583.36  450.610  8972.91  552.959  7813.29  777.463  141.438   4.4029  131.118   6.6778 10.32036 7.998646 
1 1 1   10   22    8 o   20.098   2.4587  198.496   39.444  230.822   49.401  141.636   65.517   22.764   2.4439   17.432   4.2672 5.332300 4.917460 
1 1 1   10   22    9 o  171.596   5.4664 13294.40  832.894 13294.40  832.894   0.0000   0.0000  171.596   5.4664  ?   ?       ?      ? 
1 1 1   10   22   10 o   22.989   1.9004  220.096   34.725  202.779   40.185  271.159   69.005   21.342   2.1205   24.637   3.1543 -3.295742 3.800803 
1 1 1   10   22   11 o   49.837   2.5276  1107.61  111.851  1107.61  111.851   0.0000   0.0000   49.837   2.5276  ?   ?       ?      ? 
1 1 1   10   22   13 o   39.968   1.9706  709.304   64.002  702.925   76.271  724.486  117.671   39.716   2.1628   40.220   3.2948 -0.5049362 3.941280 
1 1 1   10   22   14 o   59.090   2.6416  1568.73  138.153  1573.08  203.821  1565.04  187.904   59.138   3.8815   59.043   3.5841 0.9497070E-01 5.283183 
1 1 1   10   22   15 o   98.319   3.6526  4405.84  317.523  4506.60  432.795  4288.38  467.277   99.661   4.8907   96.978   5.4265 2.683624 7.305172 
1 1 1   10   22   16 o   40.818   2.4176  740.067   86.731  605.228  116.838  905.560  129.439   36.698   3.5856   44.938   3.2439 -8.240479 4.835172 
1 1 1   10   22   17 o   28.712   2.1201  349.371   49.614  321.966   58.426  420.227   93.946   26.846   2.4510   30.577   3.4602 -3.730757 4.240269 
1 1 1   10   22   18 o   61.020   2.3077  1643.96  118.600  1585.72  145.050  1761.44  206.005   59.520   2.7446   62.521   3.7108 -3.001030 4.615487 
1 1 1   10   22   19 o   96.227   2.9540  4145.21  239.286  4044.93  293.331  4344.68  413.706   94.794   3.4849   97.660   4.7708 -2.866348 5.908019 
1 1 1   10   22   20 o   53.338   1.6191  1271.43   75.636  1274.20   99.195  1267.59  116.905   53.434   2.0907   53.241   2.4729 0.1934013 3.238213 
1 1 1   10   22   21 o   72.978   2.0446  2398.62  131.974  2194.86  188.797  2593.32  184.554   69.894   3.0421   76.061   2.7326 -6.166786 4.089165 
1 1 1   10   22   22 o   50.898   2.0575  1173.73   91.523  1222.70  120.810  1107.76  140.212   52.216   2.6056   49.580   3.1849 2.636799 4.114960 
1 1 1   10   22   23 o   51.680   1.7415  1187.09   79.268  1270.21  121.538  1125.56  104.569   53.221   2.5719   50.140   2.3487 3.080341 3.482943 
1 1 1   10   22   24 o   37.009   1.4825  608.417   48.496  654.740   72.930  571.698   64.932   38.257   2.1469   35.761   2.0449 2.495750 2.964924 
1 1 1   10   22   25 o   33.614   2.1832  504.752   57.916  521.561  111.894  498.601   67.688   33.869   3.7207   33.360   2.2851 0.5081558 4.366354 
1 1 1   10   22   26 o   10.176   1.9342   49.913   18.463   63.475   23.989   30.205   28.919   11.684   2.3928   8.6691   3.0395 3.014670 3.868325 
1 1 1   10   22   27 o   33.013   2.6400  500.007   77.145  494.302  113.240  504.948  105.382   32.793   3.8890   33.233   3.5712 -0.4402771 5.279906 
1 1 1   10   22   28 o   8.5598   2.5647   4.2215   33.776   0.7525   47.375   7.8076   48.169   8.3703   3.5818   8.7493   3.6717 -0.3789959 5.129394 
1 1 1   10   22   29 o   26.835   2.0356  328.583   39.768  329.494   44.947  325.296   85.334   27.105   1.8675   26.566   3.6176 0.5391464 4.071174 
1 1 1   10   22   30 o   8.0177   2.3336   12.710   24.193   5.3398   48.214   15.191   27.969   8.6243   3.6491   7.4111   2.9097 1.213146 4.667134 
1 1 1   10   22   31 f   13.991   2.5532  100.541   32.946   55.572   54.821  125.965   41.221   11.605   4.1730   16.377   2.9429 -4.771902 5.106353 
1 1 1   10   23    0 o  117.346   5.6416  6208.18  584.742   0.0000   0.0000  6208.18  584.742  117.346   5.6416  117.346   5.6416 -0.000000 0.000000 
1 1 1   10   23    1 o   11.777   2.9832   52.670   39.199   53.360   51.189   51.692   60.953   11.579   4.0447   11.975   4.3862 -0.3961458 5.966480 
1 1 1   10   23    2 o   57.776   3.7041  1493.12  190.025   0.0000   0.0000  1493.12  190.025  ?   ?    57.776   3.7041      ?      ? 
1 1 1   10   23    3 o   97.744   3.4937  4308.47  302.195  4710.49  427.278  3906.11  427.458  102.378   4.7002   93.110   5.1703 9.268585 6.987391 
1 1 1   10   23    4 o   44.213   2.3452  888.620   89.854  958.779  117.955  791.620  138.695   46.363   2.8652   42.062   3.7135 4.301197 4.690378 
1 1 1   10   23    5 o  141.180   4.5950  8959.01  576.026  8959.01  576.026   0.0000   0.0000  141.180   4.5950  ?   ?       ?      ? 
1 1 1   10   23    6 o  152.706   4.4223 10833.80  558.050 11279.65  684.000  9946.24  965.073  158.225   4.8685  147.188   7.3842 11.03743 8.844701 
1 1 1   10   23    7 o   24.792   2.1575  281.902   44.847  299.126   55.988  251.067   74.914   25.905   2.4341   23.679   3.5630 2.225914 4.315024 
1 1 1   10   23    8 o   75.171   2.6318  2591.75  163.932  2706.65  201.400  2366.17  282.193   77.841   2.9139   72.501   4.3835 5.339668 5.263578 
1 1 1   10   23    9 o   50.538   2.5235  1139.41  113.242  1139.41  113.242   0.0000   0.0000   50.538   2.5235  ?   ?       ?      ? 
1 1 1   10   23   10 f   85.967   3.2053  3308.04  244.673  3308.04  244.673   0.0000   0.0000   85.967   3.2053  ?   ?       ?      ? 
1 1 1   10   23   11 o   36.386   2.4101  594.883   77.649  572.446  112.761  615.119  107.085   35.717   3.5555   37.056   3.2545 -1.339268 4.820123 
1 1 1   10   23   12 o   27.727   3.4197  344.899   84.195  344.899   84.195   0.0000   0.0000   27.727   3.4197  ?   ?       ?      ? 
1 1 1   10   23   13 o  120.797   5.8267  6682.75  624.976  6682.75  624.976   0.0000   0.0000  120.797   5.8267  ?   ?       ?      ? 
1 1 1   10   23   14 o   23.509   2.7034  254.925   53.694  264.350   69.616  241.085   84.361   24.280   3.2290   22.738   4.3366 1.542519 5.406725 
1 1 1   10   23   15 o   58.579   2.7226  1548.20  141.486  1486.34  201.282  1608.61  198.921   57.399   3.9493   59.760   3.7487 -2.361271 5.445150 
1 1 1   10   23   16 o   18.324   2.5551  139.820   34.741  127.969   39.200  183.206   75.003   16.915   2.6100   19.734   4.3933 -2.818737 5.110119 
1 1 1   10   23   17 o   60.996   2.2691  1628.43  115.581  1551.15  139.784  1795.45  205.505   58.873   2.6740   63.119   3.6667 -4.245907 4.538188 
1 1 1   10   23   18 f   31.041   2.4056  491.049   51.552  535.595   58.740  341.718  107.549   34.657   1.9088   27.425   4.4164 7.232178 4.811229 
1 1 1   10   23   19 o   25.460   2.1153  288.977   34.967  288.073   38.119  293.778   87.808   25.429   1.6883   25.492   3.8792 -0.6315422E-01 4.230684 
1 1 1   10   23   20 o   49.154   2.0584  1079.19   89.840  1079.19   89.840   0.0000   0.0000   49.154   2.0584  ?   ?       ?      ? 
1 1 1   10   23   21 f   44.055   1.9246  911.436   64.823  955.284   75.689  790.755  125.567   46.267   1.8424   41.842   3.3797 4.424923 3.849222 
1 1 1   10   23   22 o   44.846   1.5723  905.349   61.594  933.267   80.919  866.890   94.974   45.707   1.9938   43.985   2.4317 1.721550 3.144612 
1 1 1   10   23   23 o   26.807   2.3120  321.866   47.968  330.804   95.353  318.837   55.502   26.939   3.9863   26.675   2.3432 0.2635517 4.623972 
1 1 1   10   23   24 o   33.165   3.7029  500.520  109.046   0.0000   0.0000  500.520  109.046  ?   ?    33.165   3.7029      ?      ? 
1 1 1   10   23   25 o   14.565   2.6621  100.353   28.791   84.187   71.519  103.480   31.452   13.946   4.7860   15.184   2.3328 -1.237866 5.324297 
1 1 1   10   23   26 o   46.250   2.0591  973.182   83.629  996.692  111.202  942.575  126.882   46.972   2.6662   45.528   3.1386 1.443653 4.118161 
1 1 1   10   23   27 o   16.426   2.5296  115.455   25.719  111.655   27.498  142.011   72.693   15.773   1.9634   17.079   4.6626 -1.305935 5.059124 
1 1 1   10   23   28 o   46.453   1.8427  981.479   75.144  948.777  114.093  1006.53   99.862   45.690   2.8122   47.215   2.3820 -1.524658 3.685432 
1 1 1   10   23   29 o   60.258   2.3575  1691.97  122.167  1777.21  157.142  1561.74  194.234   62.487   2.8321   58.029   3.7696 4.457867 4.714966 
1 1 1   10   23   30 o   16.818   3.0303  145.659   42.276  100.356   88.869  158.910   48.062   14.980   5.3209   18.655   2.9015 -3.674232 6.060648 
1 1 1   10   24    1 o   67.581   2.8764  2067.55  170.529  2435.57  241.442  1701.22  240.889   73.698   3.6895   61.463   4.4139 12.23579 5.752815 
1 1 1   10   24    2 o   89.664   3.3117  3628.65  263.531  3762.40  372.888  3495.18  372.490   91.342   4.5975   87.987   4.7677 3.354706 6.623315 
1 1 1   10   24    3 o   42.336   2.2288  841.612   76.646  914.249   93.851  696.144  132.815   45.286   2.3339   39.385   3.7978 5.901306 4.457602 
1 1 1   10   24    4 o   77.532   3.1002  2736.57  210.096  3270.18  296.325  2197.19  297.923   85.328   3.9110   69.736   4.8113 15.59181 6.200388 
1 1 1   10   24    5 o   82.896   3.1362  3098.32  230.798  3155.98  325.518  3040.02  327.284   83.687   4.3806   82.105   4.4892 1.582260 6.272333 
1 1 1   10   24    6 o   38.301   2.1049  670.179   62.743  686.477   73.404  625.974  120.888   39.252   2.1061   37.350   3.6451 1.901859 4.209759 
1 1 1   10   24    7 o   69.781   2.4905  2201.99  144.899  2237.33  177.608  2131.66  250.568   70.752   2.8271   68.809   4.1011 1.943001 4.981061 
1 1 1   10   24    8 o   55.887   2.5993  1394.87  128.989  1394.87  128.989   0.0000   0.0000   55.887   2.5993  ?   ?       ?      ? 
1 1 1   10   24    9 o   36.362   2.1761  627.092   64.051  692.086   78.686  499.452  110.270   39.393   2.2496   33.332   3.7257 6.060036 4.352141 
1 1 1   10   24   10 o   47.811   2.3392  1016.29   98.870  923.066  132.682  1132.68  148.258   45.370   3.2935   50.253   3.3225 -4.883659 4.678309 
1 1 1   10   24   11 o   80.680   3.1270  2952.10  223.097  3241.65  314.605  2659.21  316.416   84.750   4.1806   76.611   4.6514 8.138695 6.254057 
1 1 1   10   24   12 o   86.474   3.2590  3390.86  250.006  3211.09  352.345  3573.14  354.791   84.123   4.7170   88.826   4.4983 -4.702667 6.518061 
1 1 1   10   24   13 o   71.679   4.1185  2322.40  262.130  2322.40  262.130   0.0000   0.0000   71.679   4.1185  ?   ?       ?      ? 
1 1 1   10   24   14 o   22.402   2.4269  230.487   36.033  231.132   39.916  227.646   83.754   22.768   1.9744   22.035   4.4342 0.7336292 4.853899 
1 1 1   10   24   15 o   81.415   2.7331  3000.28  185.865  3015.91  227.656  2969.05  321.875   81.967   3.1279   80.863   4.4829 1.104652 5.466246 
1 1 1   10   24   16 o   30.942   2.2381  428.131   57.165  424.670   69.016  435.695  102.024   30.811   2.5227   31.074   3.6976 -0.2629490 4.476208 
1 1 1   10   24   17 o   15.317   2.5280  134.180   29.879  153.938   33.027   45.104   70.127   18.576   2.0023   12.059   4.6426 6.517517 5.055943 
1 1 1   10   24   18 o   68.414   2.3540  2111.45  122.948  2112.94  141.627  2106.90  247.694   68.730   2.3207   68.098   4.0963 0.6317368 4.708032 
1 1 1   10   24   19 o   71.355   2.3594  2279.38  149.493  2279.38  149.493   0.0000   0.0000   71.355   2.3594  ?   ?       ?      ? 
1 1 1   10   24   20 o   11.446   2.4630   66.816   26.632   80.761   29.028  -7.3244   66.932   13.200   2.5691   9.6919   4.2031 3.508283 4.926025 
1 1 1   10   24   21 o   37.392   2.2188  636.676   67.337  645.728   80.702  615.930  122.173   37.958   2.3944   36.825   3.7363 1.132809 4.437696 
1 1 1   10   24   22 o   44.233   3.6689  888.694  144.101   0.0000   0.0000  888.694  144.101  ?   ?    44.233   3.6689      ?      ? 
1 1 1   10   24   23 o   27.051   2.2117  313.265   47.711  292.598   55.479  371.953   93.490   25.526   2.4477   28.576   3.6845 -3.049988 4.423421 
1 1 1   10   24   24 o   7.8676   1.8520   30.794   12.047   35.700   12.308 -81.3119   58.836   8.8034   1.6348   6.9319   3.3238 1.871497 3.704074 
1 1 1   10   24   25 o   34.971   1.7679  550.616   54.481  562.795   82.642  541.255   72.455   35.280   2.6381   34.662   2.3541 0.6176262 3.535734 
1 1 1   10   24   26 o   77.032   3.1577  2707.59  215.987  2707.59  215.987   0.0000   0.0000   77.032   3.1577  ?   ?       ?      ? 
1 1 1   10   24   27 o   32.632   1.8007  472.136   51.593  555.260   80.580  414.384   67.166   35.004   2.5925   30.261   2.4997 4.743151 3.601346 
1 1 1   10   24   28 o   64.708   2.3362  1903.04  128.595  1852.90  159.570  1995.93  217.193   63.802   2.8167   65.614   3.7279 -1.812012 4.672369 
1 1 1   10   25    0 o   87.790   4.6730  3483.29  361.917   0.0000   0.0000  3483.29  361.917   87.790   4.6730   87.790   4.6730 -0.000000 0.000000 
1 1 1   10   25    1 o   63.725   2.7849  1827.70  157.572  1824.55  223.888  1830.80  221.809   63.666   3.9604   63.784   3.9163 -0.1186829 5.569798 
1 1 1   10   25    2 o   31.208   2.4451  437.892   67.587  469.902   95.138  405.277   96.032   32.376   3.3094   30.040   3.6002 2.335205 4.890137 
1 1 1   10   25    3 o   50.362   2.5535  1139.27  114.188  1134.40  161.203  1144.18  161.771   50.254   3.6126   50.471   3.6097 -0.2167015 5.106933 
1 1 1   10   25    4 o   96.393   3.4969  4217.66  299.205  4344.19  423.514  4091.58  422.766   97.867   4.8736   94.919   5.0160 2.947639 6.993715 
1 1 1   10   25    5 o   39.857   2.1542  726.140   70.821  753.719   86.489  670.018  123.378   41.097   2.3701   38.618   3.5980 2.478619 4.308498 
1 1 1   10   25    6 o   19.643   4.1243  180.339   69.643  180.339   69.643   0.0000   0.0000   19.643   4.1243  ?   ?       ?      ? 
1 1 1   10   25    8 o   33.304   2.0504  524.085   52.357  555.589   61.424  440.383  100.121   35.310   1.9591   31.299   3.6026 4.011057 4.100846 
1 1 1   10   25    9 o   46.722   2.3727  953.924   97.081  789.552  126.276  1191.49  151.810   41.927   3.3919   51.517   3.3186 -9.590607 4.745361 
1 1 1   10   25   10 f   80.558   3.1477  2944.46  224.809  2749.82  317.104  3141.14  318.760   77.827   4.5886   83.289   4.3101 -5.461716 6.295472 
1 1 1   10   25   11 o   22.894   2.8546  246.192   55.285  272.081   73.020  211.415   84.630   24.606   3.3420   21.182   4.6288 3.424007 5.709219 
1 1 1   10   25   12 o   39.789   2.1012  682.357   69.240  637.892   82.809  785.685  126.234   37.778   2.4686   41.801   3.4010 -4.023136 4.202462 
1 1 1   10   25   13 o   84.138   3.2278  3220.44  241.018  3089.28  339.840  3353.18  341.871   82.378   4.6460   85.898   4.4822 -3.519936 6.455663 
1 1 1   10   25   14 o   35.647   3.2749  571.342  103.658  571.342  103.658   0.0000   0.0000   35.647   3.2749  ?   ?       ?      ? 
1 1 1   10   25   15 o   38.173   2.5252  734.154   74.032  854.400   90.087  484.026  129.929   43.725   2.3203   32.620   4.4858 11.10498 5.050333 
1 1 1   10   25   16 o   89.206   2.8340  3550.75  212.992  3421.96  260.656  3809.55  369.495   87.101   3.3702   91.310   4.5573 -4.208908 5.668060 
1 1 1   10   25   17 o   11.009   2.4297   56.383   23.114   56.383   23.114   0.0000   0.0000   11.009   2.4297  ?   ?       ?      ? 
1 1 1   10   25   18 o   10.048   4.1040   18.197   57.985   18.197   57.985   0.0000   0.0000   10.048   4.1040  ?   ?       ?      ? 
1 1 1   10   25   19 o   55.567   2.3514  1408.11  108.118  1431.79  131.703  1359.18  189.335   56.474   2.6264   54.660   3.9010 1.813881 4.702733 
1 1 1   10   25   20 o   83.168   2.8368  3320.18  174.806  3477.62  201.490  2841.05  351.495   88.012   2.5783   78.324   5.0540 9.687469 5.673674 
1 1 1   10   25   21 o   65.283   2.3274  1825.00  128.614  1608.43  156.157  2281.74  226.775   59.716   2.9450   70.850   3.6047 -11.13323 4.654780 
1 1 1   10   25   22 o   32.604   2.2779  528.958   50.139  559.979   56.212  408.233  110.895   35.402   1.7882   29.806   4.1901 5.596075 4.555713 
1 1 1   10   25   23 o   20.326   2.4736  188.339   29.720  186.940   31.937  197.371   81.168   20.445   1.7592   20.207   4.6238 0.2377281 4.947155 
1 1 1   10   25   24 o   44.570   1.6881  896.527   66.763  911.688   93.264  880.593   95.615   44.972   2.3355   44.169   2.4380 0.8034630 3.376147 
1 1 1   10   25   25 f   12.752   2.5469   50.734   16.703   46.887   17.201  114.227   69.881   10.048   1.9983   15.455   4.6855 -5.407061 5.093823 
1 1 1   10   25   26 f   21.304   1.9971  200.649   34.398  192.690   40.595  220.912   64.774   20.676   2.2112   21.931   3.3262 -1.255478 3.994106 
1 1 1   10   25   27 o   27.144   1.9453  315.504   44.674  274.965   54.163  401.777   79.014   24.640   2.4756   29.648   3.0014 -5.007761 3.890636 
1 1 1   10   26    0 o   40.562   3.5946  752.039  127.128   0.0000   0.0000  752.039  127.128   40.562   3.5946   40.562   3.5946 -0.000000 0.000000 
1 1 1   10   26    1 o   85.816   3.2663  3341.81  248.518  3552.78  351.690  3131.40  351.227   88.580   4.4713   83.053   4.7627 5.527496 6.532668 
1 1 1   10   26    2 o   44.873   2.5216  906.748  100.188  826.665  141.347  987.606  142.029   42.855   3.7145   46.892   3.4111 -4.036453 5.043138 
1 1 1   10   26    3 o   12.147   2.9189   61.465   37.610   55.071   51.717   68.644   54.794   11.665   4.0661   12.628   4.1889 -0.9630480 5.837765 
1 1 1   10   26    4 o   54.016   3.7088  1313.95  177.884  1313.95  177.884   0.0000   0.0000   54.016   3.7088  ?   ?       ?      ? 
1 1 1   10   26    5 o   22.030   3.6170  218.470   70.752  218.470   70.752   0.0000   0.0000   22.030   3.6170  ?   ?       ?      ? 
1 1 1   10   26    6 o   55.741   2.6488  1400.68  131.073  1369.91  185.508  1431.35  185.223   55.119   3.7903   56.362   3.7010 -1.242672 5.297552 
1 1 1   10   26    7 o   83.092   2.9453  3279.01  198.200  3560.17  242.352  2711.21  344.407   89.094   3.0635   77.090   5.0314 12.00409 5.890646 
1 1 1   10   26    8 o   50.217   3.7986  1137.31  169.380   0.0000   0.0000  1137.31  169.380  ?   ?    50.217   3.7986      ?      ? 
1 1 1   10   26    9 o   88.219   4.7080  3541.91  368.796   0.0000   0.0000  3541.91  368.796  ?   ?    88.219   4.7080      ?      ? 
1 1 1   10   26   10 o   9.2469   2.4546   28.726   28.367   48.196   31.815 -46.7585   62.644   10.347   3.1667   8.1469   3.7512 2.200103 4.909129 
1 1 1   10   26   11 o  122.959   3.4898  6706.18  362.844  6280.79  443.555  7566.65  630.852  117.687   4.2446  128.230   5.5405 -10.54352 6.979534 
1 1 1   10   26   12 o   49.745   2.1077  1121.87   90.195  1160.38  115.321  1061.21  144.743   50.926   2.5503   48.564   3.3566 2.361656 4.215487 
1 1 1   10   26   13 o   73.745   2.6406  2488.49  161.255  2545.01  196.885  2373.31  281.055   75.283   2.9453   72.206   4.3836 3.077950 5.281195 
1 1 1   10   26   14 o   89.097   3.3125  3580.66  262.061  3580.66  262.061   0.0000   0.0000   89.097   3.3125  ?   ?       ?      ? 
1 1 1   10   26   15 o   50.790   3.7172  1169.21  167.642  1169.21  167.642   0.0000   0.0000   50.790   3.7172  ?   ?       ?      ? 
1 1 1   10   26   16 o   61.781   2.7599  1714.34  151.404  1714.34  151.404   0.0000   0.0000   61.781   2.7599  ?   ?       ?      ? 
1 1 1   10   26   17 f   83.209   2.8635  3328.97  177.082  3497.01  204.554  2826.38  353.762   88.263   2.6100   78.155   5.0976 10.10831 5.726964 
1 1 1   10   26   18 o   28.845   2.3907  385.326   56.059  399.905   67.727  353.604   99.902   29.849   2.5554   27.841   4.0412 2.007616 4.781306 
1 1 1   10   26   19 o   53.779   2.6086  1337.59  122.107  1470.71  163.148  1168.04  184.119   57.025   3.2220   50.532   4.1034 6.492958 5.217222 
1 1 1   10   26   20 f   50.419   2.6621  1162.08  118.934  1226.06  166.552  1095.50  169.893   51.891   3.6147   48.946   3.9090 2.944031 5.324173 
1 1 1   10   26   21 o   27.545   2.1710  345.189   39.431  345.883   43.227  341.751   96.225   27.817   1.7501   27.272   3.9737 0.5459957 4.341980 
1 1 1   10   26   22 o   17.048   1.2635  123.268   18.556   91.308   23.535  175.782   30.168   14.275   1.8567   19.820   1.7142 -5.544962 2.527043 
1 1 1   10   26   23 o   24.730   1.5691  258.239   32.731  224.946   39.535  330.788   58.360   22.386   1.9889   27.074   2.4276 -4.688274 3.138273 
1 1 1   10   26   24 o   37.756   2.1833  656.667   61.185  661.582   69.787  640.337  127.207   38.360   2.0489   37.152   3.8561 1.208042 4.366606 
1 1 1   10   26   25 o   9.6708   2.3935   34.159   21.089   30.605   23.420   49.394   48.488   8.3550   2.7370   10.987   3.9274 -2.631529 4.786993 
1 1 1   10   26   26 o   6.4753   1.5424  -4.2278   12.412   43.138   22.981 -23.7370   14.749   9.5919   2.6228   3.3586   1.6239 6.233241 3.084855 
1 1 1   10   27    0 o   25.353   4.0261  308.333   83.790   0.0000   0.0000  308.333   83.790   25.353   4.0261   25.353   4.0261 -0.000000 0.000000 
1 1 1   10   27    1 o   49.749   2.5887  1115.94  114.258  1167.62  161.521  1064.17  161.650   50.920   3.5724   48.578   3.7476 2.342594 5.177495 
1 1 1   10   27    2 o   56.192   3.8479  1425.31  191.993  1425.31  191.993   0.0000   0.0000   56.192   3.8479  ?   ?       ?      ? 
1 1 1   10   27    3 o   32.437   3.4870  473.622  100.432  473.622  100.432   0.0000   0.0000   32.437   3.4870  ?   ?       ?      ? 
1 1 1   10   27    4 o   79.845   3.1949  2912.73  224.598  2487.63  317.644  3337.76  317.616   73.849   4.8441   85.840   4.1670 -11.99105 6.389764 
1 1 1   10   27    5 o   78.342   3.1236  2790.49  216.980  2626.25  307.143  2954.13  306.571   75.983   4.5524   80.700   4.2783 -4.716766 6.247241 
1 1 1   10   27    6 o   37.956   2.5964  645.651   87.212  595.224  117.698  707.048  129.872   36.327   3.6488   39.585   3.6949 -3.257729 5.192863 
1 1 1   10   27    7 o   45.123   3.8245  919.598  153.235   0.0000   0.0000  919.598  153.235  ?   ?    45.123   3.8245      ?      ? 
1 1 1   10   27    8 o   36.554   2.6340  594.784   84.626  489.048  113.205  728.720  127.410   32.898   3.8754   40.211   3.5684 -7.313667 5.268015 
1 1 1   10   27    9 o   63.292   2.8562  1814.55  160.379  1715.34  225.005  1917.01  228.659   61.509   4.1198   65.076   3.9571 -3.567627 5.712387 
1 1 1   10   27   10 o   29.754   2.7008  402.831   70.968  440.566   99.015  362.969  101.768   31.230   3.5706   28.277   4.0532 2.953220 5.401597 
1 1 1   10   27   11 o   83.296   3.2613  3190.27  239.887  3509.66  335.897  2857.79  342.709   87.729   4.3120   78.864   4.8940 8.864899 6.522606 
1 1 1   10   27   12 o   46.345   2.2375  960.456   86.151  946.857  104.468  989.362  152.310   45.955   2.5601   46.735   3.6703 -0.7798500 4.474993 
1 1 1   10   27   13 o   14.182   2.6684  102.748   29.510  112.177   32.038   49.981   75.789   15.833   2.2788   12.532   4.8259 3.301476 5.336872 
1 1 1   10   27   14 o   12.394   3.8544   69.565   46.920   69.565   46.920   0.0000   0.0000   12.394   3.8544  ?   ?       ?      ? 
1 1 1   10   27   15 o   10.569   3.7512   44.339   44.161   44.339   44.161   0.0000   0.0000   10.569   3.7512  ?   ?       ?      ? 
1 1 1   10   27   16 o   40.034   2.3263  745.828   75.364  780.171   90.961  670.635  134.594   41.707   2.4562   38.361   3.9514 3.345737 4.652561 
1 1 1   10   27   17 o   62.083   2.3675  1714.97  122.612  1657.37  148.623  1837.73  216.955   60.679   2.7584   63.486   3.8486 -2.806690 4.735068 
1 1 1   10   27   18 o   35.107   2.2523  585.421   58.395  610.361   67.088  507.456  118.615   36.927   2.0461   33.287   4.0131 3.639946 4.504603 
1 1 1   10   27   19 o   10.744   2.6190   44.873   21.766   45.376   22.961   40.417   68.346   9.8598   2.5894   11.627   4.5533 -1.767416 5.238091 
1 1 1   10   27   20 o   16.023   2.5102   86.565   25.071   73.971   26.664  182.574   73.621   12.598   2.4719   19.449   4.3697 -6.850248 5.020412 
1 1 1   10   27   21 o   24.057   2.6745  271.725   52.018  273.388   63.587  268.361   90.443   24.522   2.9204   23.592   4.4813 0.9295902 5.348903 
1 1 1   10   27   22 o   10.494   2.6859   45.133   28.652   51.839   31.640   14.575   67.542   10.573   3.1410   10.414   4.3577 0.1586151 5.371718 
1 1 1   10   27   23 o   58.651   2.1695  1549.60  112.983  1549.60  112.983   0.0000   0.0000   58.651   2.1695  ?   ?       ?      ? 
1 1 1   10   27   24 o   22.620   1.5558  231.488   30.882  188.401   43.024  277.279   44.354   20.413   2.3736   24.828   2.0119 -4.414349 3.111590 
1 1 1   10   28    1 o  105.428   5.3674  5111.76  502.460  5111.76  502.460   0.0000   0.0000  105.428   5.3674  ?   ?       ?      ? 
1 1 1   10   28    2 o   40.660   2.5623  750.541   91.537  624.894  129.027  877.859  129.882   37.159   3.9105   44.161   3.3122 -7.002178 5.124697 
1 1 1   10   28    3 o   13.584   2.9928   82.925   40.905  105.194   56.480   58.359   59.322   14.992   4.1169   12.176   4.3449 2.816015 5.985586 
1 1 1   10   28    4 o   49.094   2.5441  1122.32  107.171  912.059  163.847  1279.55  141.683   44.820   4.1170   53.367   2.9899 -8.546844 5.088133 
1 1 1   10   28    5 o   55.442   2.7616  1391.93  135.548  1250.28  188.194  1544.62  195.398   52.475   4.0390   58.410   3.7674 -5.934925 5.523297 
1 1 1   10   28    6 o   46.150   3.8614  965.856  158.234   0.0000   0.0000  965.856  158.234  ?   ?    46.150   3.8614      ?      ? 
1 1 1   10   28    7 o   67.140   2.9406  2052.02  175.282  2028.67  245.464  2076.31  250.382   66.757   4.1410   67.523   4.1761 -0.7652512 5.881118 
1 1 1   10   28    8 o   38.843   2.6442  683.112   91.074  668.998  125.029  699.065  132.930   38.432   3.6638   39.254   3.8138 -0.8217087 5.288496 
1 1 1   10   28    9 o   20.754   3.1729  193.869   55.593  157.242   69.928  256.783   91.648   18.204   4.3795   23.305   4.5922 -5.100941 6.345723 
1 1 1   10   28   10 o   63.914   2.8671  1859.48  162.582  1766.24  228.857  1954.48  231.008   62.263   4.1395   65.565   3.9680 -3.302048 5.734162 
1 1 1   10   28   11 o   21.835   3.0478  236.091   56.683  306.809   75.796  146.354   85.381   26.069   3.2745   17.600   5.1413 8.468330 6.095507 
1 1 1   10   28   13 o   51.743   3.2229  1209.49  148.076  1209.49  148.076   0.0000   0.0000   51.743   3.2229  ?   ?       ?      ? 
1 1 1   10   28   14 f   12.884   2.9428   76.458   40.033  100.213   48.550   25.994   70.763   14.573   3.7348   11.195   4.5488 3.377770 5.885550 
1 1 1   10   28   15 o   51.496   2.2013  1209.84   84.622  1219.56   96.702  1178.05  174.853   52.197   2.0864   50.795   3.8768 1.402229 4.402562 
1 1 1   10   28   16 o   49.618   2.4200  1105.82  106.620  1105.82  106.620   0.0000   0.0000   49.618   2.4200  ?   ?       ?      ? 
1 1 1   10   28   17 o   28.436   1.7613  382.860   41.785  436.832   53.374  297.408   67.159   31.238   1.9242   25.633   2.9506 5.605017 3.522643 
1 1 1   10   28   18 o   51.673   1.9353  1203.58   79.448  1197.08   93.399  1220.60  151.105   51.645   2.0367   51.702   3.2915 -0.5709076E-01 3.870643 
1 1 1   10   28   19 o   30.539   2.0147  418.818   54.634  418.818   54.634   0.0000   0.0000   30.539   2.0147  ?   ?       ?      ? 
1 1 1   10   28   20 o   7.9936   2.0222   10.938   19.599   51.303   33.113 -10.8281   24.316   10.563   3.2303   5.4244   2.4336 5.138477 4.044384 
1 1 1   10   28   21 o   45.107   1.8303  896.603   68.988  849.635   83.435  998.114  122.659   43.431   2.1636   46.784   2.9527 -3.353065 3.660534 
1 1 1   10   28   22 o   51.540   2.4828  1202.47  113.627  1202.47  113.627   0.0000   0.0000   51.540   2.4828  ?   ?       ?      ? 
1 1 1   10   28   23 o   35.455   2.4617  584.557   76.690  492.029  108.578  676.670  108.335   32.521   3.7601   38.389   3.1782 -5.868198 4.923333 
1 1 1   10   29    0 o   14.222   5.4337  123.737   64.708   0.0000   0.0000  123.737   64.708   14.222   5.4337   14.222   5.4337 -0.000000 0.000000 
1 1 1   10   29    1 o   46.319   3.7698  973.091  155.047   0.0000   0.0000  973.091  155.047  ?   ?    46.319   3.7698      ?      ? 
1 1 1   10   29    2 o   44.350   3.8717  893.175  152.469   0.0000   0.0000  893.175  152.469  ?   ?    44.350   3.8717      ?      ? 
1 1 1   10   29    3 o   9.2791   2.6234   12.431   36.271   47.067   42.529 -79.9707   69.465   10.679   3.6892   7.8787   3.7306 2.800736 5.246716 
1 1 1   10   29    4 o   12.839   3.1802   48.715   44.790   14.481   54.657  118.704   78.151   9.6395   3.9663   16.039   4.9722 -6.399573 6.360390 
1 1 1   10   29    5 o   43.187   3.8903  847.374  149.184   0.0000   0.0000  847.374  149.184  ?   ?    43.187   3.8903      ?      ? 
1 1 1   10   29    6 o   58.350   2.9971  1576.88  149.428  1079.46  207.772  2109.82  215.063   48.432   4.8313   68.267   3.5479 -19.83437 5.994104 
1 1 1   10   29    7 o   29.795   2.7427  401.779   71.787  390.826   94.313  416.864  110.685   29.361   3.6176   30.230   4.1235 -0.8687611 5.485458 
1 1 1   10   29    8 o   12.851   3.1698   45.186   44.099   10.167   52.860  125.357   79.980   9.3003   3.8702   16.401   5.0211 -7.100682 6.339542 
1 1 1   10   29    9 f   17.206   3.2935  142.570   50.278  150.881   61.989  126.589   85.955   17.858   4.0076   16.553   5.2276 1.305138 6.587029 
1 1 1   10   29   10 o   39.563   3.6468  710.679  128.110  710.679  128.110   0.0000   0.0000   39.563   3.6468  ?   ?       ?      ? 
1 1 1   10   29   11 o   13.802   4.5964   83.995   65.952   83.995   65.952   0.0000   0.0000   13.802   4.5964  ?   ?       ?      ? 
1 1 1   10   29   12 o   19.691   3.2923  186.013   56.538  187.338   76.968  184.460   83.321   19.799   4.4824   19.583   4.8235 0.2164860 6.584680 
1 1 1   10   29   13 f   42.138   2.3798  799.617   87.480  839.839  138.570  772.965  112.799   42.935   3.6347   41.341   3.0728 1.594349 4.759560 
1 1 1   10   29   14 o   53.415   3.9078  1308.04  185.347   0.0000   0.0000  1308.04  185.347  ?   ?    53.415   3.9078      ?      ? 
1 1 1   10   29   15 o   22.304   2.6974  255.810   38.355  268.847   42.441  197.717   89.591   24.495   1.9513   20.114   5.0295 4.380331 5.394732 
1 1 1   10   29   16 o   31.621   2.2089  436.921   52.863  420.372   60.136  493.195  110.896   30.564   2.2158   32.677   3.8219 -2.112877 4.417800 
1 1 1   10   29   17 o   28.796   2.0891  372.625   53.416  372.625   53.416   0.0000   0.0000   28.796   2.0891  ?   ?       ?      ? 
1 1 1   10   29   18 o   33.676   2.2150  540.504   46.743  550.902   50.912  484.690  117.955   35.091   1.6340   32.261   4.1177 2.830124 4.430081 
1 1 1   10   29   19 o   48.536   2.1785  1053.01   80.144  1031.37   91.606  1123.60  165.471   47.853   2.1559   49.219   3.7862 -1.366596 4.356968 
1 1 1   10   29   20 o   11.938   3.7719   65.754   44.746   65.754   44.746   0.0000   0.0000   11.938   3.7719  ?   ?       ?      ? 
1 1 1   10   29   21 o   23.547   2.0366  249.621   42.582  249.621   42.582   0.0000   0.0000   23.547   2.0366  ?   ?       ?      ? 
1 1 1   10   30    0 o   12.826   6.1719  110.434   81.371   0.0000   0.0000  110.434   81.371   12.826   6.1719   12.826   6.1719 -0.000000 0.000000 
1 1 1   10   30    1 o   49.085   2.7460  1094.45  118.972  940.382  164.145  1264.95  172.682   45.393   4.0724   52.777   3.6848 -7.384228 5.492036 
1 1 1   10   30    2 o   39.658   2.7382  711.904   94.892  553.218  129.035  898.797  140.034   34.791   4.1769   44.525   3.5420 -9.733768 5.476479 
1 1 1   10   30    3 o   29.542   4.2088  399.096  110.404   0.0000   0.0000  399.096  110.404  ?   ?    29.542   4.2088      ?      ? 
1 1 1   10   30    4 o   17.238   5.1975  139.882   86.162   0.0000   0.0000  139.882   86.162  ?   ?    17.238   5.1975      ?      ? 
1 1 1   10   30    5 o   39.725   2.7242  717.676   95.991  697.999  132.149  739.655  139.665   39.163   3.8002   40.287   3.9042 -1.124359 5.448316 
1 1 1   10   30    6 o   67.850   3.0137  2112.20  181.332  2215.26  255.217  2007.14  257.685   69.588   4.1304   66.112   4.3896 3.475639 6.027324 
1 1 1   10   30    7 o   33.499   2.7875  509.826   82.683  475.763  111.963  550.684  122.625   32.283   3.9058   34.714   3.9782 -2.431221 5.575070 
1 1 1   10   30    8 o   77.616   4.5312  2779.83  312.287  2779.83  312.287   0.0000   0.0000   77.616   4.5312  ?   ?       ?      ? 
1 1 1   10   30    9 o   21.862   3.9782  224.977   74.381  224.977   74.381   0.0000   0.0000   21.862   3.9782  ?   ?       ?      ? 
1 1 1   10   30   10 o   38.022   2.7561  663.963   92.722  703.138  128.682  621.662  133.720   39.252   3.6921   36.793   4.0930 2.458431 5.512200 
1 1 1   10   30   11 o   18.359   3.6727  163.306   62.537  165.095   86.938  161.389   90.024   18.454   5.1237   18.264   5.2633 0.1902390 7.345333 
1 1 1   10   30   12 o   25.883   3.1345  329.927   67.419  439.856   93.588  211.337   97.204   31.036   3.3960   20.730   5.2695 10.30602 6.269008 
1 1 1   10   30   13 o   20.967   3.4004  214.869   62.462  264.685   89.688  167.950   87.042   23.446   4.4713   18.489   5.1243 4.956348 6.800817 
1 1 1   10   30   14 o   12.609   3.0278   71.583   39.019   81.120   45.757   46.161   74.703   13.089   3.7466   12.129   4.7574 0.9603481 6.055593 
1 1 1   10   30   15 o   45.792   2.6348  965.586  106.896  943.576  145.746  991.210  157.255   45.274   3.6255   46.310   3.8242 -1.036007 5.269611 
1 1 1   10   30   16 o   19.702   3.3242  192.870   57.447  215.138   77.421  165.589   85.692   21.100   4.2786   18.303   5.0886 2.797546 6.648376 
1 1 1   10   30   17 o   32.948   2.2858  493.048   64.485  514.984  107.222  480.618   80.713   33.386   3.6169   32.509   2.7961 0.8765450 4.571681 
1 1 1   10   30   18 f   44.415   3.7955  916.457  149.687  916.457  149.687   0.0000   0.0000   44.415   3.7955  ?   ?       ?      ? 
1 1 1   10   30   19 o   22.141   4.3132  237.929   81.749  237.929   81.749   0.0000   0.0000   22.141   4.3132  ?   ?       ?      ? 
1 1 1   10   31    0 o   29.567   5.2175  431.162  124.248   0.0000   0.0000  431.162  124.248   29.567   5.2175   29.567   5.2175 -0.000000 0.000000 
1 1 1   10   31    1 o   45.696   2.8043  956.369  113.720  916.706  160.405  996.449  161.246   44.718   4.0397   46.675   3.8906 -1.957798 5.608595 
1 1 1   10   31    2 o   59.618   2.9350  1634.37  155.050  1513.53  218.926  1755.98  219.623   57.332   4.3005   61.905   3.9955 -4.573261 5.870071 
1 1 1   10   31    3 o   37.046   4.0272  629.407  132.471   0.0000   0.0000  629.407  132.471  ?   ?    37.046   4.0272      ?      ? 
1 1 1   10   31    4 o   53.376   2.8179  1313.52  132.755  1431.70  184.458  1186.53  191.213   55.994   3.7100   50.758   4.2426 5.235554 5.635896 
1 1 1   10   31    5 o   81.196   4.7109  3066.95  339.646   0.0000   0.0000  3066.95  339.646  ?   ?    81.196   4.7109      ?      ? 
1 1 1   10   31    7 o   37.188   3.6651  633.782  121.024  633.782  121.024   0.0000   0.0000   37.188   3.6651  ?   ?       ?      ? 
1 1 1   10   31    8 o   10.661   2.7926   38.436   39.040   71.745   45.336 -57.1352   76.793   12.427   3.7754   8.8951   4.1160 3.532363 5.585262 
1 1 1   10   31    9 o   78.997   3.3255  2938.57  233.064  3096.15  331.828  2785.14  327.420   81.182   4.6033   76.813   4.8005 4.369728 6.650938 
1 1 1   10   31   10 o   13.743   3.4950   77.134   53.835   64.194   70.362   95.403   83.607   12.764   4.7070   14.722   5.1677 -1.957910 6.990042 
1 1 1   10   31   11 o   46.174   2.8023  987.284  114.789  931.126  160.346  1046.32  164.404   44.794   4.0314   47.553   3.8936 -2.759270 5.604627 
1 1 1   10   31   12 o   11.806   3.3321   30.443   54.403  -6.9145   75.062   71.783   78.962   10.153   4.4266   13.458   4.9817 -3.305357 6.664278 
1 1 1   10   31   13 o   36.715   2.3054  634.278   63.296  649.911   72.782  585.757  128.223   37.992   2.1575   35.438   4.0749 2.554256 4.610806 
1 1 1   10   31   14 o   23.175   2.6889  244.008   46.604  271.196   94.517  235.275   53.568   23.577   4.6800   22.773   2.6491 0.8038197 5.377754 
1 1 1   10   31   15 o   28.781   2.9325  387.739   74.939  387.158  106.422  388.310  105.542   28.752   4.1685   28.810   4.1257 -0.5806923E-01 5.864927 
1 1 1   10   31   16 o   17.727   4.9774  155.765   81.565  155.765   81.565   0.0000   0.0000   17.727   4.9774  ?   ?       ?      ? 
1 1 1   10   32    0 o   34.157   4.3813  555.718  126.891   0.0000   0.0000  555.718  126.891   34.157   4.3813   34.157   4.3813 -0.000000 0.000000 
1 1 1   10   32    1 o   36.031   2.8914  603.390   92.498  592.974  130.501  613.906  131.124   35.708   4.1159   36.354   4.0621 -0.6462250 5.782841 
1 1 1   10   32    2 o   30.978   4.2588  447.820  117.146   0.0000   0.0000  447.820  117.146  ?   ?    30.978   4.2588      ?      ? 
1 1 1   10   32    3 o   27.017   3.2317  347.074   75.991  336.705  106.312  357.906  108.663   26.396   4.7085   27.637   4.4279 -1.240753 6.463470 
1 1 1   10   32    4 o   45.093   4.0155  943.868  160.781  943.868  160.781   0.0000   0.0000   45.093   4.0155  ?   ?       ?      ? 
1 1 1   10   32    5 o   36.608   4.0353  622.062  131.170  622.062  131.170   0.0000   0.0000   36.608   4.0353  ?   ?       ?      ? 
1 1 1   10   32    6 o   63.821   3.0070  1898.62  170.374  1864.06  238.200  1934.81  243.788   63.234   4.2424   64.408   4.2628 -1.173985 6.014047 
1 1 1   10   32    7 o   23.869   5.0398  279.541  103.464   0.0000   0.0000  279.541  103.464  ?   ?    23.869   5.0398      ?      ? 
1 1 1   10   32    8 o   44.106   4.0521  905.028  158.694   0.0000   0.0000  905.028  158.694  ?   ?    44.106   4.0521      ?      ? 
1 1 1   10   32    9 o   22.578   3.5031  250.097   68.125  234.866   92.296  268.326  100.974   21.839   4.8821   23.318   5.0250 -1.478247 7.006151 
1 1 1   10   32   10 o   9.2661   2.9636 -33.8542   52.410 -19.4937   73.245 -48.9208   75.024   9.6084   4.2731   8.9239   4.1075 0.6845694 5.927159 
1 1 1   10   32   11 o   39.747   2.8289  738.340   99.529  781.039  138.553  692.814  143.066   41.028   3.8032   38.465   4.1887 2.563034 5.657728 
1 1 1   10   32   12 o   31.642   2.3944  452.625   63.602  486.589  111.071  436.055   77.581   32.339   3.8681   30.946   2.8233 1.392324 4.788843 
1 1 1   10   32   13 o   17.225   3.4016  151.814   57.894  204.646   75.140   74.635   90.818   20.523   4.2626   13.927   5.3022 6.595990 6.803152 
1 1 1   10   33    0 o   26.397   5.2608  354.277  109.472   0.0000   0.0000  354.277  109.472   26.397   5.2608   26.397   5.2608 -0.000000 0.000000 
1 1 1   10   33    1 o   22.803   5.1380  258.170  101.541   0.0000   0.0000  258.170  101.541  ?   ?    22.803   5.1380      ?      ? 
1 1 1   10   33    2 o   23.989   4.9363  283.080  101.639  283.080  101.639   0.0000   0.0000   23.989   4.9363  ?   ?       ?      ? 
1 1 1   10   33    3 o   48.515   4.0865  1099.38  176.042  1099.38  176.042   0.0000   0.0000   48.515   4.0865  ?   ?       ?      ? 
1 1 1   10   33    4 o   16.405   3.7112  127.516   61.682  100.587   84.925  157.583   89.738   14.950   5.2105   17.861   5.2861 -2.910231 7.422400 
1 1 1   10   33    5 o   44.576   2.8851  927.773  114.185  914.357  160.384  941.563  162.603   44.248   4.0821   44.904   4.0781 -0.6556091 5.770125 
1 1 1   10   33    6 o   23.058   3.4777  266.278   70.562  340.935   97.041  182.520  102.786   27.026   4.0438   19.090   5.6590 7.935472 6.955376 
1 1 1   10   33    7 f   29.553   3.2047  417.164   81.389  349.158  112.586  491.608  117.795   26.686   4.9330   32.419   4.0921 -5.732248 6.409316 
1 1 1   10   33    8 o   19.275   3.6650  187.649   64.784  216.355   87.982  153.651   95.748   20.912   4.8348   17.638   5.5095 3.274441 7.330085 
1 1 1   10   33    9 o   10.111   4.4476 -11.1625   77.280   0.0000   0.0000 -11.1625   77.280  ?   ?    10.111   4.4476      ?      ? 
1 1 1   11    0    1 f  153.936   4.7418 10557.04  646.744 10557.04  646.744   0.0000   0.0000  153.936   4.7418  153.936   4.7418 -0.000000 0.000000 
1 1 1   11    0    2 o   67.248   3.5240  2024.98  209.106  2024.98  209.106   0.0000   0.0000   67.248   3.5240   67.248   3.5240 -0.000000 0.000000 
1 1 1   11    0    3 f   51.556   3.0481  1192.73  138.424  1192.73  138.424   0.0000   0.0000   51.556   3.0481   51.556   3.0481 -0.000000 0.000000 
1 1 1   11    0    4 o  116.666   3.7212  6063.62  384.607  6063.62  384.607   0.0000   0.0000  116.666   3.7212  116.666   3.7212 -0.000000 0.000000 
1 1 1   11    0    5 o  306.039   9.0864 41785.76  2464.27 41785.76  2464.27   0.0000   0.0000  306.039   9.0864  306.039   9.0864 -0.000000 0.000000 
1 1 1   11    0    6 o   85.625   2.5666  3297.06  182.348  3342.67  223.296  3205.76  315.934   86.613   2.9109   84.637   4.2279 -0.000000 0.000000 
1 1 1   11    0    7 o  246.283   7.4469 27206.96  1619.09 25479.54  2290.29 28932.69  2289.17  238.343   10.873  254.223   10.178 -0.000000 0.000000 
1 1 1   11    0    8 o  619.240   18.391 173046.41 10092.05 173046.41 10092.05   0.0000   0.0000  619.240   18.391  619.240   18.391 -0.000000 0.000000 
1 1 1   11    0    9 o  313.172   13.273 44096.56  3675.81   0.0000   0.0000 44096.56  3675.81  313.172   13.273  313.172   13.273 -0.000000 0.000000 
1 1 1   11    0   10 o  343.488   14.558 53160.23  4421.96   0.0000   0.0000 53160.23  4421.96  343.488   14.558  343.488   14.558 -0.000000 0.000000 
1 1 1   11    0   12 o  215.528   6.5480 20838.79  1247.66 20418.46  1765.06 21258.54  1763.85  213.320   9.3594  217.736   9.1600 -0.000000 0.000000 
1 1 1   11    0   13 o   84.550   2.9486  3201.76  220.000  3084.96  311.795  3317.56  310.464   82.988   4.2568   86.112   4.0812 -0.000000 0.000000 
1 1 1   11    0   14 o   23.383   1.8611  263.421   34.134  289.400   42.731  217.610   56.743   25.310   1.9270   21.457   3.1846 -0.000000 0.000000 
1 1 1   11    0   15 o   78.622   2.8106  2768.59  195.059  2797.62  277.015  2740.05  274.709   79.034   3.9702   78.209   3.9793 -0.000000 0.000000 
1 1 1   11    0   16 o  241.310   7.3156 26228.65  1560.50 26949.99  2208.75 25509.73  2205.02  244.686   10.206  237.933   10.483 -0.000000 0.000000 
1 1 1   11    0   17 o  188.851   8.2216 16021.54  1372.73 16021.54  1372.73   0.0000   0.0000  188.851   8.2216  188.851   8.2216 -0.000000 0.000000 
1 1 1   11    0   18 o  154.714   6.8622 10736.79  938.479 10736.79  938.479   0.0000   0.0000  154.714   6.8622  154.714   6.8622 -0.000000 0.000000 
1 1 1   11    0   19 o  105.314   4.9821  4970.13  463.512  4970.13  463.512   0.0000   0.0000  105.314   4.9821  105.314   4.9821 -0.000000 0.000000 
1 1 1   11    0   20 o   49.269   3.1175  1091.77  135.134   0.0000   0.0000  1091.77  135.134   49.269   3.1175   49.269   3.1175 -0.000000 0.000000 
1 1 1   11    0   21 o   53.734   2.0017  1284.17   91.372  1259.22  114.219  1328.53  152.278   53.072   2.4354   54.396   3.1775 -0.000000 0.000000 
1 1 1   11    0   22 o   4.9286   2.9289   11.598   22.372   11.598   22.372   0.0000   0.0000   4.9286   2.9289   4.9286   2.9289 -0.000000 0.000000 
1 1 1   11    0   23 o   32.849   2.7786  538.551   68.929  359.720  106.482  667.539   90.434   27.217   4.8703   38.480   2.6765 -0.000000 0.000000 
1 1 1   11    0   24 o   34.052   2.5897  561.797   70.224  416.146  108.300  667.465   92.245   29.642   4.3998   38.462   2.7327 -0.000000 0.000000 
1 1 1   11    0   25 f  131.978   4.4704  7880.90  518.647  7312.47  750.932  8399.39  717.186  127.263   6.6874  136.693   5.9343 -0.000000 0.000000 
1 1 1   11    0   26 o   22.270   2.3628  236.112   43.106  225.979   64.109  244.474   58.235   21.672   3.6400   22.867   3.0135 -0.000000 0.000000 
1 1 1   11    0   27 o  187.400   5.8766 15986.19  973.450 15926.67  1381.81 16044.83  1371.58  187.025   8.3588  187.775   8.2626 -0.000000 0.000000 
1 1 1   11    0   28 o   77.756   2.4959  2667.56  165.984  2541.44  207.725  2890.31  276.064   75.332   3.1176   80.180   3.8986 -0.000000 0.000000 
1 1 1   11    0   29 f   49.150   1.9813  1100.83   83.315  1153.31  107.469  1021.79  131.899   50.736   2.3977   47.563   3.1550 -0.000000 0.000000 
1 1 1   11    0   30 o   59.505   2.6244  1586.27  138.054  1586.27  138.054   0.0000   0.0000   59.505   2.6244   59.505   2.6244 -0.000000 0.000000 
1 1 1   11    0   31 o   29.662   2.3122  398.802   60.047  398.802   60.047   0.0000   0.0000   29.662   2.3122   29.662   2.3122 -0.000000 0.000000 
1 1 1   11    0   32 o   35.244   1.8889  559.522   56.675  547.939   71.842  578.610   92.225   34.841   2.3467   35.648   2.9606 -0.000000 0.000000 
1 1 1   11    0   33 o   16.727   2.4619  137.562   31.283  130.766   39.361  149.214   51.543   16.359   3.0102   17.095   3.8965 -0.000000 0.000000 
1 1 1   11    0   34 o   4.3412   2.0461 -13.4828   22.088   2.6101   30.308 -31.7098   32.256   4.9194   3.1364   3.7631   2.6286 -0.000000 0.000000 
1 1 1   11    0   35 o   27.069   1.6494  335.956   38.661  299.473   55.486  370.383   53.899   25.548   2.5009   28.590   2.1511 -0.000000 0.000000 
1 1 1   11    0   36 o   56.289   2.1598  1408.40  103.137  1351.40  128.195  1513.01  173.657   54.805   2.6484   57.773   3.4124 -0.000000 0.000000 
1 1 1   11    0   37 o   48.993   2.0965  1076.77   87.247  1047.28  109.223  1128.75  145.024   48.189   2.5693   49.797   3.3135 -0.000000 0.000000 
1 1 1   11    0   38 o   4.6755   1.9327   11.676   11.187   6.0031   27.900   12.762   12.211   4.9110   3.0802   4.4401   2.3354 -0.000000 0.000000 
1 1 1   11    0   39 o   67.089   2.8335  2033.77  168.113  2033.77  168.113   0.0000   0.0000   67.089   2.8335   67.089   2.8335 -0.000000 0.000000 
1 1 1   11    0   40 o   16.328   3.1925  132.682   41.223  132.682   41.223   0.0000   0.0000   16.328   3.1925   16.328   3.1925 -0.000000 0.000000 
1 1 1   11    1    0 o  246.745   7.3704 27143.76  1611.57 27143.76  1611.57   0.0000   0.0000  246.745   7.3704  246.745   7.3704 -0.000000 0.000000 
1 1 1   11    1    1 o  200.643   4.2648 17909.79  759.813 17872.05  1074.46 17947.53  1074.62  200.431   6.0373  200.854   6.0254 -0.4235687 8.529606 
1 1 1   11    1    2 o  197.333   5.0618 17134.68  840.797 17972.42  1456.26 16715.77  1029.78  200.823   8.1666  193.843   5.9828 6.980545 10.12360 
1 1 1   11    1    3 o  408.775   12.179 75413.24  4420.52 75364.40  6251.42 75462.10  6251.70  408.640   17.229  408.909   17.218 -0.2688293 24.35758 
1 1 1   11    1    4 o  229.085   5.7727 22931.70  1116.81 21980.62  1367.82 24833.84  1934.37  222.214   6.9322  235.956   9.2326 -13.74249 11.54540 
1 1 1   11    1    5 o  228.402   4.3630 23058.56  869.425 24001.31  1375.24 22430.90  1122.12  232.226   6.6693  224.579   5.6271 7.646912 8.726078 
1 1 1   11    1    6 o   62.756   1.3721  1750.67   76.297  1892.30  108.301  1611.12  107.502   65.279   1.8684   60.233   2.0100 5.045998 2.744292 
1 1 1   11    1    7 o  328.230   8.6894 49150.91  2364.24 45994.66  4095.56 50728.38  2895.39  319.540   14.435  336.919   9.6782 -17.37921 17.37885 
1 1 1   11    1    8 o   71.198   2.5798  2254.14  162.939  2372.26  230.843  2136.87  230.020   73.060   3.5584   69.336   3.7361 3.723160 5.159516 
1 1 1   11    1    9 o  218.894   9.3170 21427.88  1810.90   0.0000   0.0000 21427.88  1810.90  ?   ?   218.894   9.3170      ?      ? 
1 1 1   11    1   11 o  193.647   5.9220 16828.33  1012.67 14805.13  1431.89 18852.90  1432.38  181.876   8.8664  205.417   7.8530 -23.54030 11.84410 
1 1 1   11    1   12 o  281.982   8.5091 35903.69  2128.49 34135.96  3011.51 37668.19  3008.77  274.926   12.336  289.038   11.723 -14.11145 17.01819 
1 1 1   11    1   13 o  154.897   3.3759 10681.28  464.320 10702.79  657.233 10659.85  656.063  155.053   4.7737  154.741   4.7748 0.3114471 6.751803 
1 1 1   11    1   14 o  304.922   6.4283 41786.11  1740.47 41800.21  2462.04 41772.02  2460.77  304.973   9.0918  304.871   9.0901 0.1022034 12.85652 
1 1 1   11    1   15 o  138.358   4.3346  8553.43  532.214  8220.64  752.777  8886.03  752.551  135.650   6.2497  141.066   6.0080 -5.416306 8.669193 
1 1 1   11    1   16 o   40.697   1.4354  735.749   51.866  748.208   73.821  723.602   72.887   41.038   2.0259   40.357   2.0340 0.6805305 2.870742 
1 1 1   11    1   17 o  113.024   3.1468  5676.80  298.679  5644.96  366.536  5739.74  515.282  112.620   3.6654  113.429   5.1161 -0.8086777 6.293572 
1 1 1   11    1   18 f   28.192   2.0853  361.771   50.744  269.830   72.882  448.275   70.694   24.627   3.3330   31.757   2.5071 -7.129831 4.170597 
1 1 1   11    1   19 o  129.132   4.1292  7458.83  473.399  7338.08  670.731  7578.70  668.251  128.081   5.8976  130.183   5.7810 -2.102036 8.258441 
1 1 1   11    1   20 o  153.964   4.7708 10578.64  652.221   0.0000   0.0000 10578.64  652.221  ?   ?   153.964   4.7708      ?      ? 
1 1 1   11    1   21 o  106.004   2.2577  4993.56  208.248  5032.36  329.708  4967.81  268.608  106.323   3.4923  105.685   2.8623 0.6376953 4.515467 
1 1 1   11    1   22 o  119.983   3.6009  6558.42  355.883  6078.32  622.532  6791.48  433.747  116.511   6.0174  123.454   3.9568 -6.942398 7.201763 
1 1 1   11    1   23 o   89.634   3.3304  3591.96  264.789  3778.04  374.245  3405.42  374.693   91.975   4.5825   87.293   4.8340 4.682411 6.660854 
1 1 1   11    1   24 o   15.078   1.5166  105.772   18.394  112.411   22.718   93.136   31.343   15.905   1.6086   14.251   2.5716 1.654357 3.033254 
1 1 1   11    1   25 o   81.239   2.1089  2942.69  151.862  2899.21  220.458  2981.95  209.493   80.658   3.0782   81.820   2.8835 -1.161545 4.217804 
1 1 1   11    1   26 o   56.638   2.1793  1436.71  103.314  1414.88  178.211  1447.76  126.795   56.266   3.5670   57.011   2.5047 -0.7455940 4.358588 
1 1 1   11    1   27 o  203.538   4.5357 18824.97  819.638 18515.49  1160.12 19133.40  1158.17  201.824   6.4736  205.251   6.3548 -3.427048 9.071407 
1 1 1   11    1   28 o   73.070   1.6492  2379.78  106.968  2461.78  152.194  2299.74  150.374   74.317   2.3063   71.823   2.3579 2.493927 3.298308 
1 1 1   11    1   29 o   20.156   1.5616  190.840   26.417  224.149   34.351  142.627   41.328   22.440   1.7239   17.871   2.6044 4.569439 3.123280 
1 1 1   11    1   30 o  103.284   2.5576  4797.65  234.408  4649.94  333.598  4941.72  329.447  101.685   3.6947  104.882   3.5375 -3.197556 5.115170 
1 1 1   11    1   31 o   42.302   1.4520  782.559   52.322  852.370   88.998  745.685   64.681   43.691   2.2940   40.912   1.7805 2.779270 2.903901 
1 1 1   11    1   32 o   29.758   1.4027  390.655   36.507  371.488   47.197  419.202   57.601   28.869   1.8412   30.647   2.1167 -1.778234 2.805448 
1 1 1   11    1   33 o   49.298   2.1167  1110.24   85.106  1141.02  102.718  1042.86  151.993   50.524   2.2896   48.072   3.5608 2.451962 4.233425 
1 1 1   11    1   34 o   35.307   1.5789  557.112   49.475  580.375   71.167  535.353   68.827   36.021   2.2251   34.593   2.2407 1.427162 3.157783 
1 1 1   11    1   35 o   50.558   1.5085  1147.26   66.836  1168.37   88.173  1118.74  102.469   51.140   1.9418   49.977   2.3091 1.162170 3.016982 
1 1 1   11    1   36 f   41.658   1.4853  756.299   53.832  878.290   87.349  681.589   68.357   44.275   2.2218   39.041   1.9719 5.234039 2.970658 
1 1 1   11    1   37 f   16.309   1.7512  112.200   24.441  150.164   42.000   92.761   30.053   18.253   2.5913   14.365   2.3562 3.888346 3.502363 
1 1 1   11    1   38 o   9.4203   2.1888   35.573   19.952   50.906   36.065   28.810   23.951   10.618   3.3897   8.2229   2.7701 2.394853 4.377601 
1 1 1   11    1   39 o   35.179   1.7141  558.188   53.228  645.616   77.316  479.418   73.388   37.823   2.3022   32.535   2.5403 5.287289 3.428271 
1 1 1   11    1   40 o   42.575   2.5519  832.387   95.491  893.480  147.752  788.565  125.137   43.807   3.7984   41.342   3.4089 2.465141 5.103761 
1 1 1   11    2    0 o  100.373   3.0021  4643.97  246.444  4915.52  301.930  4101.92  426.577  105.057   3.2437   95.689   5.0527 -0.000000 0.000000 
1 1 1   11    2    1 o  345.161   8.9826 53812.76  2583.00 54685.24  3163.63 52068.19  4473.57  349.945   10.181  340.376   14.802 9.568756 17.96512 
1 1 1   11    2    2 o  298.027   8.8874 39796.71  2350.51 38248.59  3324.77 41343.63  3323.47  292.179   12.815  303.876   12.317 -11.69672 17.77480 
1 1 1   11    2    3 o  289.869   7.3885 37286.13  1797.81 38276.02  3114.89 36791.65  2201.51  292.459   11.995  287.279   8.6304 5.179474 14.77699 
1 1 1   11    2    4 o   95.376   2.6343  3931.34  212.586  4399.50  369.163  3699.06  260.028   99.499   4.1785   91.253   3.2091 8.245850 5.268591 
1 1 1   11    2    5 o  461.859   12.276 98114.37  4692.01 91072.30  8127.64 101634.30  5746.22  447.714   20.445  476.004   13.595 -28.29022 24.55223 
1 1 1   11    2    6 o   45.754   1.3298  933.919   52.637  910.247   84.014  949.215   67.535   45.273   2.0899   46.235   1.6450 -0.9613037 2.659672 
1 1 1   11    2    7 o  212.023   5.6323 20287.32  992.863 19379.88  1721.32 20739.75  1215.43  208.242   9.3091  215.804   6.3429 -7.561798 11.26460 
1 1 1   11    2    8 o  153.616   3.3397 10496.39  455.537 10491.43  645.019 10501.33  643.436  153.580   4.7299  153.653   4.7161 -0.7327271E-01 6.679320 
1 1 1   11    2    9 o  208.360   6.2844 19403.84  1162.65 19592.02  1644.67 19215.85  1643.80  209.376   8.8464  207.344   8.9284 2.032471 12.56881 
1 1 1   11    2   10 o  208.951   5.5089 19626.31  959.839 19105.07  1662.87 19886.76  1175.42  206.648   9.0624  211.255   6.2662 -4.606979 11.01781 
1 1 1   11    2   11 o  225.966   4.3652 22749.77  858.053 22815.71  1357.87 22705.94  1107.11  226.148   6.7621  225.784   5.5222 0.3635864 8.730429 
1 1 1   11    2   12 o  166.481   3.5965 12342.40  531.613 12185.54  752.766 12498.46  750.866  165.422   5.1249  167.540   5.0473 -2.118103 7.193002 
1 1 1   11    2   13 o  269.556   5.6809 32516.11  1359.55 31946.68  1923.64 33084.43  1921.76  267.178   8.1084  271.933   7.9589 -4.755554 11.36180 
1 1 1   11    2   14 o  162.367   3.5357 11752.29  509.577 11421.37  721.400 12081.84  719.904  160.076   5.0753  164.658   4.9239 -4.582352 7.071305 
1 1 1   11    2   15 o   96.845   2.0838  4166.08  175.383  4187.96  278.533  4151.70  225.758   97.042   3.2325   96.648   2.6307 0.3937073 4.167629 
1 1 1   11    2   16 o  235.599   6.3020 25306.72  1233.93 25957.94  1512.24 24009.39  2134.43  240.777   7.0733  230.422   10.432 10.35480 12.60399 
1 1 1   11    2   17 o  272.079   7.2266 33760.12  1637.87 34275.80  2006.59 32730.64  2835.13  276.144   8.1835  268.014   11.913 8.130157 14.45320 
1 1 1   11    2   18 o  103.267   3.4222  4760.33  312.945  5208.19  445.532  4324.19  439.668  108.085   4.6423   98.450   5.0295 9.634331 6.844445 
1 1 1   11    2   19 o   59.068   2.4032  1552.09  126.009  1587.82  180.912  1518.42  175.614   59.727   3.4112   58.409   3.3861 1.318798 4.806450 
1 1 1   11    2   20 o   49.842   1.4680  1129.38   62.849  991.469   98.965  1222.59   81.361   47.226   2.3600   52.458   1.7467 -5.231495 2.936087 
1 1 1   11    2   21 o  114.235   3.1834  5855.19  303.903  5711.32  524.576  5927.87  372.845  113.085   5.2242  115.384   3.6391 -2.299454 6.366733 
1 1 1   11    2   22 o  136.225   2.8298  8303.10  334.698  8111.10  529.008  8431.27  432.201  134.849   4.4180  137.600   3.5374 -2.750763 5.659686 
1 1 1   11    2   23 o  127.929   3.6623  7334.73  387.779  7358.13  470.472  7285.17  684.821  128.426   4.1257  127.432   6.0522 0.9932785 7.324636 
1 1 1   11    2   24 o   73.725   2.8968  2442.50  187.850  2295.05  280.595  2562.26  252.882   71.662   4.4096   75.787   3.7578 -4.124825 5.793631 
1 1 1   11    2   25 o   74.527   2.1832  2375.75  129.010  2262.74  149.919  2698.23  253.260   71.309   2.3677   77.745   3.6687 -6.435989 4.366378 
1 1 1   11    2   26 o   58.656   1.4517  1529.82   75.528  1630.27  108.251  1434.53  105.430   60.533   2.0140   56.778   2.0912 3.754936 2.903320 
1 1 1   11    2   27 o   36.121   1.3757  578.017   43.320  593.546   68.491  567.662   55.928   36.517   2.1123   35.725   1.7631 0.7911758 2.751389 
1 1 1   11    2   28 o   83.617   1.9654  3107.46  142.642  3191.10  228.475  3054.04  182.601   84.486   3.0456   82.748   2.4852 1.738686 3.930871 
1 1 1   11    2   29 o   33.537   1.4263  529.940   39.042  587.763   48.327  421.299   66.243   36.349   1.4973   30.726   2.4281 5.623899 2.852608 
1 1 1   11    2   30 o   65.150   2.3391  1907.85  126.791  1893.13  221.574  1915.02  154.605   64.844   3.8483   65.456   2.6600 -0.6120529 4.678131 
1 1 1   11    2   31 o   33.616   1.8678  514.848   45.975  488.869   97.184  522.338   52.184   32.986   3.3180   34.245   1.7161 -1.259525 3.735562 
1 1 1   11    2   32 o   56.415   1.6147  1425.82   79.019  1402.43  125.426  1441.21  101.751   55.992   2.5228   56.838   2.0161 -0.8461533 3.229422 
1 1 1   11    2   33 f   49.182   1.9409  1101.73   73.511  1049.83  144.616  1119.81   85.362   48.265   3.3744   50.100   1.9189 -1.835373 3.881868 
1 1 1   11    2   34 o   66.280   1.9017  1971.34  111.898  1995.27  160.178  1948.52  156.385   66.669   2.7058   65.892   2.6729 0.7768707 3.803382 
1 1 1   11    2   35 o   52.849   1.5837  1253.52   73.405  1271.30   96.928  1229.60  112.403   53.325   2.0471   52.372   2.4171 0.9535217 3.167466 
1 1 1   11    2   36 o   8.5182   1.9552   31.818   16.860   27.687   26.414   34.658   21.901   8.3027   2.9052   8.7337   2.6175 -0.4309950 3.910456 
1 1 1   11    2   37 o   23.783   1.4134  252.750   29.776  262.848   43.973  244.201   40.464   24.215   2.0451   23.351   1.9516 0.8648033 2.826824 
1 1 1   11    2   38 o   28.024   1.5524  357.662   37.971  382.078   50.422  325.677   57.711   29.182   1.9459   26.865   2.4192 2.316450 3.104713 
1 1 1   11    2   39 o   47.193   1.6591  1031.89   67.202  1135.83   87.567  882.969  104.819   50.279   1.9614   44.106   2.6764 6.173203 3.318196 
1 1 1   11    2   40 o   30.659   1.7831  427.406   48.386  408.533   70.274  444.419   66.722   29.983   2.6396   31.335   2.3980 -1.352243 3.566181 
1 1 1   11    3    0 o  342.138   8.7173 51996.84  2497.29 51194.21  3058.91 53600.93  4324.39  338.628   10.194  345.648   14.144 -0.000000 0.000000 
1 1 1   11    3    1 o  329.045   13.841 48579.45  4044.03   0.0000   0.0000 48579.45  4044.03  ?   ?   329.045   13.841      ?      ? 
1 1 1   11    3    2 o  124.876   2.7852  6932.33  308.629  6641.29  436.500  7223.27  436.435  122.252   4.0211  127.501   3.8550 -5.248604 5.570457 
1 1 1   11    3    3 f  184.235   3.9401 15095.71  644.524 14906.78  911.848 15284.34  911.141  183.081   5.6091  185.389   5.5350 -2.308212 7.880257 
1 1 1   11    3    4 o  314.358   6.5761 44084.13  1835.59 44199.36  2596.45 43968.98  2595.38  314.771   9.2897  313.946   9.3102 0.8247070 13.15212 
1 1 1   11    3    5 o  106.494   3.1153  5173.77  273.192  4674.98  475.058  5420.23  333.934  102.533   5.2179  110.454   3.4048 -7.921227 6.230515 
1 1 1   11    3    6 o  303.441   7.6367 40601.21  1952.03 43112.66  3383.62 39348.39  2389.81  310.015   12.292  296.868   9.0660 13.14703 15.27349 
1 1 1   11    3    7 o   62.378   2.2673  1834.63  113.597  1466.26  198.834  2013.13  138.410   57.433   3.8989   67.323   2.3154 -9.890228 4.534587 
1 1 1   11    3    8 o  286.304   8.5474 36850.88  2171.40 38481.91  3073.67 35225.88  3067.98  292.705   11.826  279.903   12.344 12.80139 17.09485 
1 1 1   11    3    9 o  210.506   5.2647 19219.18  938.597 21571.75  1627.04 18045.80  1149.07  219.764   8.3379  201.248   6.4303 18.51610 10.52943 
1 1 1   11    3   10 o  194.781   5.8819 16901.20  1017.30   0.0000   0.0000 16901.20  1017.30  ?   ?   194.781   5.8819      ?      ? 
1 1 1   11    3   11 o  107.119   2.2481  5103.77  209.056  5081.97  332.286  5118.05  268.956  106.917   3.5001  107.321   2.8224 -0.4039917 4.496256 
1 1 1   11    3   12 o  259.352   5.0929 30356.03  1141.87 28585.48  1807.27 31532.46  1473.17  252.799   8.0513  265.905   6.2394 -13.10649 10.18589 
1 1 1   11    3   13 o  296.231   7.5135 38973.57  1873.14 41276.39  3249.42 37827.52  2292.33  302.051   12.115  290.411   8.8895 11.64001 15.02693 
1 1 1   11    3   14 o  101.377   2.1546  4567.05  189.690  4581.21  301.711  4557.80  243.932  101.491   3.3479  101.262   2.7129 0.2289352 4.309126 
1 1 1   11    3   15 o   45.585   1.4581  920.203   58.919  978.510   86.410  869.539   80.548   46.930   2.0736   44.240   2.0505 2.689945 2.916192 
1 1 1   11    3   16 o  136.820   3.4884  8328.50  423.799   0.0000   0.0000  8328.50  423.799  ?   ?   136.820   3.4884      ?      ? 
1 1 1   11    3   17 f  129.485   4.0782  7466.92  468.898   0.0000   0.0000  7466.92  468.898  ?   ?   129.485   4.0782      ?      ? 
1 1 1   11    3   18 o  148.752   4.0817  9951.45  504.691  9707.07  880.080 10071.19  616.053  147.208   6.7330  150.297   4.6162 -3.089523 8.163459 
1 1 1   11    3   19 o  238.973   7.2793 25953.48  1543.36 27211.91  2187.15 24705.37  2178.16  244.868   10.059  233.078   10.525 11.78963 14.55858 
1 1 1   11    3   20 o   67.006   2.3669  2065.52  128.610  1829.27  228.495  2175.07  155.597   64.069   4.0164   69.943   2.5054 -5.873581 4.733781 
1 1 1   11    3   21 o   99.444   3.1796  4527.81  255.965  4713.49  308.239  4115.31  459.418  102.911   3.3732   95.977   5.3908 6.933945 6.359209 
1 1 1   11    3   22 o  120.220   2.8243  6442.03  301.472  6442.20  423.963  6441.85  428.769  120.225   3.9715  120.216   4.0168 0.8575439E-02 5.648614 
1 1 1   11    3   23 o   11.085   1.9321   55.980   19.255   75.478   28.225   39.005   26.335   12.799   2.5728   9.3723   2.8832 3.426364 3.864233 
1 1 1   11    3   24 o  160.163   7.3070 11601.41  1039.17 11601.41  1039.17   0.0000   0.0000  160.163   7.3070  ?   ?       ?      ? 
1 1 1   11    3   25 o  101.793   2.4432  4628.13  220.312  5028.69  313.266  4236.15  309.898  106.174   3.3228   97.412   3.5828 8.762726 4.886483 
1 1 1   11    3   26 o   47.311   1.4597  991.246   60.140  1019.78   95.439  972.455   77.451   47.863   2.2457   46.758   1.8654 1.104557 2.919388 
1 1 1   11    3   27 o  126.435   2.8849  7167.55  323.874  7225.92  459.716  7110.03  456.357  126.947   4.0783  125.924   4.0814 1.023087 5.769831 
1 1 1   11    3   28 o   79.070   2.0937  2797.99  146.725  2987.06  207.219  2607.90  207.782   81.771   2.8539   76.369   3.0641 5.401855 4.187328 
1 1 1   11    3   29 o   40.288   1.5511  723.550   55.474  747.788   79.057  700.042   77.860   40.955   2.1740   39.622   2.2130 1.332047 3.102210 
1 1 1   11    3   30 o   86.681   2.0259  3360.96  153.503  3355.19  200.168  3369.20  239.174   86.650   2.6016   86.711   3.1064 -0.6124878E-01 4.051895 
1 1 1   11    3   31 f   41.726   1.5248  783.804   53.464  755.057   90.958  798.979   66.085   41.101   2.4923   42.351   1.7574 -1.250095 3.049592 
1 1 1   11    3   32 o   13.740   1.7714   81.809   19.903  105.162   34.945   70.597   24.213   15.101   2.7054   12.378   2.2873 2.723396 3.542728 
1 1 1   11    3   33 o   8.8593   1.8377   29.993   12.373   46.096   30.364   26.787   13.549   10.111   3.0935   7.6078   1.9848 2.502968 3.675461 
1 1 1   11    3   34 o   69.461   1.7921  2154.59  109.227  2109.74  143.191  2217.02  168.919   68.647   2.3491   70.275   2.7070 -1.628021 3.584190 
1 1 1   11    3   35 o   61.497   2.1109  1699.01  102.840  1692.74  120.708  1715.60  196.411   61.496   2.2106   61.499   3.5968 -0.3326416E-02 4.221784 
1 1 1   11    3   36 o   31.430   1.3434  436.766   37.266  487.208   56.625  398.226   49.496   33.010   1.9319   29.850   1.8674 3.159292 2.686885 
1 1 1   11    3   37 o   22.307   1.4188  217.298   27.720  272.790   43.148  178.299   36.172   24.674   1.9694   19.941   2.0428 4.732906 2.837566 
1 1 1   11    3   38 o   9.0126   1.9648   33.686   16.955   24.469   21.133   50.334   28.404   7.6403   2.6019   10.385   2.9448 -2.744614 3.929553 
1 1 1   11    3   39 o   71.704   2.5361  2366.18  155.353  2345.31  194.691  2402.76  257.747   71.645   3.0604   71.763   4.0449 -0.1175308 5.072195 
1 1 1   11    3   40 o   37.173   1.8322  635.467   59.608  531.329   86.164  731.049   82.548   34.130   2.8432   40.216   2.3117 -6.086044 3.664356 
1 1 1   11    4    0 o  132.494   4.1826  7852.67  489.285  8281.10  692.713  7426.12  691.196  136.149   5.7533  128.840   6.0725 -0.000000 0.000000 
1 1 1   11    4    1 o  336.076   8.3792 51409.16  2143.27 48805.53  4288.20 52276.14  2474.51  329.629   14.651  342.523   8.1361 -12.89450 16.75843 
1 1 1   11    4    2 o  489.084   12.475 107136.30  5124.33 110749.70  8874.55 105328.90  6276.38  493.922   20.235  484.247   14.597 9.675323 24.95036 
1 1 1   11    4    3 f  165.376   3.5624 12160.47  523.052 12396.50  740.085 11924.92  739.330  166.981   4.9915  163.770   5.0842 3.211166 7.124844 
1 1 1   11    4    4 o  158.475   3.4381 11167.85  483.642 11512.94  684.576 10823.97  683.373  160.923   4.7909  156.027   4.9326 4.895737 6.876257 
1 1 1   11    4    5 o  182.397   3.5976 14853.23  569.487 14521.51  901.545 15073.47  734.603  180.661   5.6200  184.133   4.4930 -3.472427 7.195251 
1 1 1   11    4    6 o  238.089   7.3297 25503.14  1538.61 22083.93  2179.12 28902.39  2172.75  221.959   11.057  254.218   9.6254 -32.25829 14.65938 
1 1 1   11    4    7 o  221.064   9.4008 21856.73  1845.30   0.0000   0.0000 21856.73  1845.30  ?   ?   221.064   9.4008      ?      ? 
1 1 1   11    4    9 o  118.866   3.7760  6281.19  398.541   0.0000   0.0000  6281.19  398.541  ?   ?   118.866   3.7760      ?      ? 
1 1 1   11    4   10 o   73.667   2.6331  2411.09  172.239   0.0000   0.0000  2411.09  172.239  ?   ?    73.667   2.6331      ?      ? 
1 1 1   11    4   11 o  188.552   5.7035 15841.81  954.899   0.0000   0.0000 15841.81  954.899  ?   ?   188.552   5.7035      ?      ? 
1 1 1   11    4   12 o   36.331   1.2549  580.989   39.325  607.966   64.366  564.922   49.674   36.997   1.9593   35.666   1.5685 1.330826 2.509837 
1 1 1   11    4   13 o  175.304   4.2083 13342.92  572.077 14474.24  1151.06 12971.81  659.263  179.903   7.2057  170.704   4.3494 9.198425 8.416612 
1 1 1   11    4   14 o  149.744   3.9793  9932.43  500.025 10229.08  867.693  9784.93  611.830  151.286   6.4593  148.202   4.6494 3.084320 7.958544 
1 1 1   11    4   15 o  179.324   3.5329 14338.00  550.546 14324.36  873.056 14347.00  709.365  179.178   5.4875  179.471   4.4513 -0.2932129 7.065885 
1 1 1   11    4   16 o   98.133   2.7443  4323.80  203.512  4216.97  414.772  4357.68  233.560   97.258   4.8029   99.009   2.6567 -1.751190 5.488658 
1 1 1   11    4   17 f  271.703   5.7498 33212.34  1384.88 35451.15  1960.84 30984.15  1956.19  280.957   7.8599  262.449   8.3942 18.50757 11.49961 
1 1 1   11    4   18 o  150.996   4.0306 10093.12  509.424 10482.15  890.089  9903.61  621.232  152.976   6.5528  149.015   4.6950 3.961426 8.061139 
1 1 1   11    4   19 o  161.966   4.3869 11770.92  591.544 11672.17  1032.56 11819.17  721.719  161.219   7.2130  162.713   4.9953 -1.493912 8.773815 
1 1 1   11    4   20 o  199.427   5.2880 17872.23  883.104 17926.25  1527.66 17845.12  1082.26  199.228   8.6355  199.626   6.1056 -0.3975067 10.57597 
1 1 1   11    4   21 o  302.374   7.4427 42096.71  1582.99 40667.77  3533.34 42455.55  1770.63  296.913   13.402  307.835   6.4777 -10.92194 14.88546 
1 1 1   11    4   22 o   85.164   2.1442  3223.93  162.144   0.0000   0.0000  3223.93  162.144  ?   ?    85.164   2.1442      ?      ? 
1 1 1   11    4   23 o  108.454   3.1509  5291.89  286.288  5373.35  352.411  5133.81  490.940  109.799   3.6146  107.108   5.1620 2.691307 6.301767 
1 1 1   11    4   24 o   26.767   1.4389  355.908   30.430  468.945   39.812  197.094   47.190   32.489   1.3801   21.045   2.5253 11.44332 2.877787 
1 1 1   11    4   25 o   95.178   2.6487  4035.10  223.849  4035.10  223.849   0.0000   0.0000   95.178   2.6487  ?   ?       ?      ? 
1 1 1   11    4   26 f   28.475   1.2653  364.777   31.586  305.237   45.421  420.536   43.955   26.194   1.9529   30.756   1.6095 -4.561705 2.530650 
1 1 1   11    4   27 o   50.838   1.9534  1157.14   83.371  1140.25  142.975  1165.84  102.624   50.515   3.1875   51.161   2.2591 -0.6456757 3.906883 
1 1 1   11    4   28 o   42.468   1.7852  790.875   60.527  773.673   71.037  836.451  115.629   41.685   1.9192   43.252   3.0108 -1.567417 3.570441 
1 1 1   11    4   29 o   88.054   2.5345  3423.23  175.324  3357.09  203.961  3610.40  343.117   86.682   2.6499   89.426   4.3211 -2.743721 5.068929 
1 1 1   11    4   30 o   28.468   1.3364  362.918   32.882  369.362   42.144  352.892   52.569   28.805   1.6477   28.132   2.1045 0.6732311 2.672801 
1 1 1   11    4   31 o   47.051   1.6973  989.349   70.535  986.113  105.200  991.993   95.072   46.966   2.5226   47.136   2.2715 -0.1705894 3.394569 
1 1 1   11    4   32 o   42.037   2.2145  789.128   82.662   0.0000   0.0000  789.128   82.662  ?   ?    42.037   2.2145      ?      ? 
1 1 1   11    4   33 o   54.932   1.5992  1361.15   76.651  1419.95  100.832  1280.64  117.979   56.391   2.0137   53.473   2.4848 2.917797 3.198307 
1 1 1   11    4   34 o   28.640   1.4793  367.446   37.373  374.448   50.341  358.849   55.784   28.957   1.9579   28.324   2.2181 0.6329727 2.958588 
1 1 1   11    4   35 o   8.0964   2.1982   6.1706   22.732 -13.6865   27.850   45.807   39.348   5.7616   2.5930   10.431   3.5503 -4.669535 4.396403 
1 1 1   11    4   36 o   41.225   1.8604  740.374   62.715  704.705   74.466  827.404  116.318   39.669   2.1141   42.782   3.0620 -3.113335 3.720878 
1 1 1   11    4   37 o   52.366   2.1472  1231.44   99.842  1231.44   99.842   0.0000   0.0000   52.366   2.1472  ?   ?       ?      ? 
1 1 1   11    4   38 o   27.139   2.0872  321.828   44.285  308.013   51.141  363.237   88.543   26.163   2.2014   28.114   3.5468 -1.951168 4.174446 
1 1 1   11    4   39 o   50.456   2.0336  1155.19   81.658  1149.93   96.157  1168.80  154.644   50.533   2.1430   50.380   3.4569 0.1530266 4.067287 
1 1 1   11    5    1 o  272.366   6.9754 32887.36  1596.11 33846.22  2762.60 32406.91  1955.52  275.083   11.310  269.648   8.1673 5.434174 13.95082 
1 1 1   11    5    2 o  406.357   8.5244 73969.92  3074.78 76114.09  4348.38 71825.71  4348.42  412.299   11.878  400.414   12.230 11.88510 17.04870 
1 1 1   11    5    3 o  320.991   6.7522 46021.37  1924.07 47182.47  2721.17 44860.48  2720.92  325.064   9.4276  316.917   9.6691 8.146545 13.50447 
1 1 1   11    5    4 o  302.999   7.8753 41190.82  1994.81 41325.83  2442.98 40920.69  3455.56  304.201   9.0443  301.796   12.895 2.404388 15.75052 
1 1 1   11    5    5 o  241.391   6.0030 26325.05  1107.31 25415.89  2213.04 26628.68  1278.92  238.218   10.462  244.564   5.8893 -6.346466 12.00603 
1 1 1   11    5    6 f  165.808   4.2857 12038.72  600.097 11606.38  735.779 12897.70  1037.11  161.508   5.1306  170.108   6.8662 -8.600098 8.571325 
1 1 1   11    5    7 o  167.469   7.2382 12506.57  1076.34 12506.57  1076.34   0.0000   0.0000  167.469   7.2382  ?   ?       ?      ? 
1 1 1   11    5    8 o  191.269   5.8016 16291.47  985.321   0.0000   0.0000 16291.47  985.321  ?   ?   191.269   5.8016      ?      ? 
1 1 1   11    5    9 o   41.009   2.7951  747.226  101.781   0.0000   0.0000  747.226  101.781  ?   ?    41.009   2.7951      ?      ? 
1 1 1   11    5   10 o  133.785   3.6569  7963.85  408.053  7987.34  712.252  7952.38  497.856  133.864   5.9922  133.706   4.1934 0.1583710 7.313763 
1 1 1   11    5   11 o  119.146   3.0979  6309.48  327.743   0.0000   0.0000  6309.48  327.743  ?   ?   119.146   3.0979      ?      ? 
1 1 1   11    5   12 f   49.008   1.9325  1073.93   77.278  1050.53  139.635  1084.26   92.782   48.611   3.2350   49.404   2.1150 -0.7930794 3.865018 
1 1 1   11    5   13 o  159.118   4.0922 11399.08  495.442 11104.11  998.856 11495.33  570.578  157.525   7.1412  160.710   3.9984 -3.185638 8.184337 
1 1 1   11    5   14 o  291.801   7.5869 38356.63  1852.79 38947.39  3216.93 38063.38  2266.45  292.595   12.382  291.007   8.7712 1.588196 15.17389 
1 1 1   11    5   15 o  139.988   3.4931  8556.26  376.716  9100.62  762.144  8380.27  433.355  142.734   6.0135  137.241   3.5561 5.492676 6.986231 
1 1 1   11    5   16 o  102.873   2.4122  4709.24  220.300  4669.99  314.024  4747.27  309.135  102.448   3.4520  103.297   3.3703 -0.8494873 4.824495 
1 1 1   11    5   17 o  155.419   3.4234 10772.16  472.315 11113.01  670.508 10436.45  665.429  157.868   4.7833  152.971   4.8990 4.897186 6.846896 
1 1 1   11    5   18 o   98.944   2.6883  4294.99  202.780  4487.30  415.000  4234.67  232.414  100.300   4.6597   97.588   2.6821 2.712296 5.376521 
1 1 1   11    5   19 o   36.563   1.6438  568.434   41.068  635.254   99.201  554.613   45.115   37.789   2.9564   35.336   1.4379 2.453438 3.287512 
1 1 1   11    5   20 o  118.926   3.2778  6112.23  332.984  7021.42  568.133  5636.47  410.971  125.392   5.1027  112.461   4.1155 12.93081 6.555501 
1 1 1   11    5   21 o  104.220   4.8560  4848.16  449.381   0.0000   0.0000  4848.16  449.381  ?   ?   104.220   4.8560      ?      ? 
1 1 1   11    5   22 o   80.007   2.0313  2850.60  144.165  2784.40  206.969  2912.99  200.926   79.100   2.9468   80.915   2.7965 -1.815361 4.062510 
1 1 1   11    5   23 o   20.639   1.6664  180.034   28.255  166.217   33.485  214.193   52.649   19.338   1.9501   21.940   2.7026 -2.602041 3.332703 
1 1 1   11    5   24 o   24.225   1.3539  256.983   28.585  194.980   38.147  336.380   43.167   20.940   2.0516   27.509   1.7672 -6.569614 2.707815 
1 1 1   11    5   25 o  105.463   3.5690  4969.66  334.215  4969.66  334.215   0.0000   0.0000  105.463   3.5690  ?   ?       ?      ? 
1 1 1   11    5   26 o   70.647   1.7735  2227.07  109.539  2244.77  143.235  2202.12  170.004   71.007   2.2718   70.286   2.7240 0.7206573 3.546958 
1 1 1   11    5   27 o   83.111   2.6497  3114.99  186.969  3162.41  233.587  3030.43  311.909   84.117   3.1274   82.105   4.2783 2.011627 5.299482 
1 1 1   11    5   28 o   59.333   2.5513  1571.21  134.414  1571.21  134.414   0.0000   0.0000   59.333   2.5513  ?   ?       ?      ? 
1 1 1   11    5   29 o   26.742   1.3096  314.559   30.494  299.530   39.036  338.087   48.843   25.940   1.6948   27.545   1.9970 -1.604895 2.619210 
1 1 1   11    5   30 o   35.669   1.4185  568.427   44.569  577.643   59.672  556.800   67.027   36.006   1.8664   35.331   2.1365 0.6750946 2.836941 
1 1 1   11    5   31 o   49.639   2.2487  1125.36   87.961  1063.88  166.634  1149.11  103.566   48.551   3.8653   50.726   2.2993 -2.175190 4.497444 
1 1 1   11    5   32 o   65.343   2.5658  1974.92  132.917  1810.91  247.092  2041.71  157.672   63.146   4.4068   67.539   2.6292 -4.392654 5.131527 
1 1 1   11    5   33 o   6.6130   2.1455 -31.6877   28.826 -15.6117   41.964 -46.0509   39.665   7.2530   3.2294   5.9730   2.8256 1.279928 4.291033 
1 1 1   11    5   34 o   25.305   2.1198  287.663   47.569  268.468   65.751  308.743   68.905   24.417   3.0327   26.193   2.9626 -1.775915 4.239594 
1 1 1   11    5   35 o  100.987   2.9069  4671.69  229.449  4688.08  267.950  4626.63  444.278  102.001   2.9584   99.972   5.0048 2.029152 5.813851 
1 1 1   11    5   36 f   54.188   2.0380  1326.89   88.491  1329.39  104.779  1320.67  165.260   54.468   2.1665   53.907   3.4525 0.5600853 4.075937 
1 1 1   11    5   37 o   27.198   1.9906  340.015   44.038  347.635   53.000  323.024   79.146   27.814   2.1460   26.581   3.3532 1.232088 3.981156 
1 1 1   11    5   38 o   41.367   2.1232  780.746   76.690  787.996  100.114  770.450  119.304   41.697   2.7039   41.036   3.2742 0.6615677 4.246395 
1 1 1   11    5   39 o   48.330   1.6450  1053.75   69.892  1047.93   92.461  1061.50  106.759   48.231   2.1590   48.430   2.4826 -0.1985779 3.290065 
1 1 1   11    6    0 o  226.755   6.8202 23044.88  1365.42 24557.03  1935.60 21547.05  1926.43  234.266   9.3388  219.244   9.9421 -0.000000 0.000000 
1 1 1   11    6    1 o   38.111   1.9949  654.784   66.509  745.111   91.270  552.509   97.119   40.957   2.5096   35.265   3.1016 5.692822 3.989732 
1 1 1   11    6    2 o  195.140   5.0337 16767.06  826.114 16349.12  1010.80 17607.85  1433.67  191.637   5.9402  198.642   8.1281 -7.005264 10.06738 
1 1 1   11    6    3 o   79.395   2.3367  2693.80  157.109  2469.74  191.619  3153.36  274.428   74.559   2.8944   84.232   3.6692 -9.672173 4.673339 
1 1 1   11    6    4 o  524.063   11.106 124467.20  5165.92 128532.30  7305.84 120402.40  7305.61  532.798   15.443  515.328   15.966 17.47058 22.21214 
1 1 1   11    6    5 o   22.521   1.2719  225.240   25.388  207.426   35.541  243.799   36.278   21.612   1.8521   23.431   1.7437 -1.818764 2.543744 
1 1 1   11    6    6 o  127.365   3.4720  7212.92  370.929  7205.03  455.121  7228.51  640.143  127.304   4.0262  127.426   5.6576 -0.1218185 6.944028 
1 1 1   11    6    7 o   83.904   4.0479  3130.12  301.575  3130.12  301.575   0.0000   0.0000   83.904   4.0479  ?   ?       ?      ? 
1 1 1   11    6    8 o  140.989   4.4062  8860.15  551.551  8941.15  776.577  8777.69  783.492  141.644   6.1745  140.333   6.2876 1.310532 8.812422 
1 1 1   11    6    9 o  267.220   6.5016 31848.44  1542.68   0.0000   0.0000 31848.44  1542.68  ?   ?   267.220   6.5016      ?      ? 
1 1 1   11    6   10 o  263.658   7.8788 31083.05  1844.53   0.0000   0.0000 31083.05  1844.53  ?   ?   263.658   7.8788      ?      ? 
1 1 1   11    6   11 o  278.145   7.2071 34728.59  1676.44 34930.37  2909.85 34628.33  2051.05  278.168   11.781  278.121   8.3053 0.4754639E-01 14.41416 
1 1 1   11    6   12 o  288.267   7.1241 37534.60  1571.61 37244.93  3150.79 37630.54  1813.30  286.448   12.388  290.086   7.0397 -3.638580 14.24819 
1 1 1   11    6   13 o  389.628   10.307 69791.15  3350.72 69343.38  5809.41 70014.37  4101.73  386.458   16.930  392.799   11.760 -6.340851 20.61332 
1 1 1   11    6   14 o  138.162   3.7165  8693.95  387.547  8168.98  783.299  8864.12  445.955  135.172   6.5261  141.152   3.5581 -5.979935 7.433056 
1 1 1   11    6   15 o   86.268   2.6324  3336.84  187.260  3245.41  331.416  3379.73  226.963   85.353   4.3729   87.183   2.9318 -1.829918 5.264780 
1 1 1   11    6   16 f  190.145   5.7596 16151.62  972.446   0.0000   0.0000 16151.62  972.446  ?   ?   190.145   5.7596      ?      ? 
1 1 1   11    6   17 o  175.159   5.4367 13788.21  845.277 13520.16  1203.41 14049.24  1187.55  173.444   7.8139  176.874   7.5614 -3.429398 10.87349 
1 1 1   11    6   18 o  156.702   4.0575 10960.70  486.322 11020.16  980.413 10941.29  560.085  156.697   7.0463  156.706   4.0252 -0.8773804E-02 8.114964 
1 1 1   11    6   19 f   68.330   2.6530  2084.49  160.497  2002.32  233.212  2158.42  221.217   67.037   3.9179   69.622   3.5784 -2.584656 5.306081 
1 1 1   11    6   20 o   71.000   2.6180  2241.39  165.049   0.0000   0.0000  2241.39  165.049  ?   ?    71.000   2.6180      ?      ? 
1 1 1   11    6   21 f  115.884   5.2918  6002.63  544.515   0.0000   0.0000  6002.63  544.515  ?   ?   115.884   5.2918      ?      ? 
1 1 1   11    6   22 o  156.531   3.1579 11021.84  429.328 11359.08  557.197 10529.06  673.537  159.600   3.9318  153.462   4.9428 6.138092 6.315884 
1 1 1   11    6   23 o   64.514   2.0515  1853.43  104.466  1853.85  122.377  1852.30  200.563   64.569   2.1345   64.458   3.5042 0.1109161 4.103064 
1 1 1   11    6   24 o   60.368   1.9534  1595.31   94.027  1561.37  110.265  1685.74  180.008   59.251   2.0958   61.486   3.2971 -2.235077 3.906833 
1 1 1   11    6   25 o   90.414   2.7520  3664.81  211.815  3682.08  264.743  3634.09  353.084   90.813   3.2831   90.016   4.4175 0.7977142 5.503923 
1 1 1   11    6   26 o   36.115   1.8567  583.508   57.535  589.971   72.782  572.741   93.944   36.401   2.2518   35.829   2.9529 0.5722160 3.713479 
1 1 1   11    6   27 o   32.692   1.7770  496.364   45.878  522.725   54.557  432.713   84.776   34.273   1.7927   31.112   3.0687 3.160603 3.554015 
1 1 1   11    6   28 o  104.504   3.0582  4893.69  269.642  4823.17  332.054  5030.23  462.031  103.655   3.6077  105.352   4.9390 -1.697060 6.116359 
1 1 1   11    6   29 o   79.997   1.9182  2856.27  135.146  2825.55  179.577  2896.39  205.235   79.535   2.5428   80.459   2.8727 -0.9235840 3.836436 
1 1 1   11    6   30 o   57.909   1.7677  1502.50   90.585  1444.94  132.102  1553.59  124.452   56.841   2.6174   58.977   2.3765 -2.136066 3.535306 
1 1 1   11    6   31 o   34.295   2.0729  524.651   55.444  533.058  108.776  521.700   64.444   34.399   3.5612   34.190   2.1227 0.2088165 4.145883 
1 1 1   11    6   32 o   15.564   1.9324  109.727   25.701  113.617   40.254  107.049   33.392   15.656   3.0050   15.472   2.4305 0.1834135 3.864886 
1 1 1   11    6   33 o   63.904   1.7220  1839.54   96.629  1907.76  128.914  1752.07  145.978   65.310   2.2230   62.497   2.6305 2.813465 3.444023 
1 1 1   11    6   34 o   23.735   1.5854  252.856   33.155  292.678   47.356  214.571   46.433   25.587   2.0844   21.884   2.3895 3.702320 3.170888 
1 1 1   11    6   35 o   10.966   2.4720   53.108   26.677   51.435   34.182   55.714   42.668   10.661   3.2857   11.271   3.6944 -0.6098871 4.944074 
1 1 1   11    6   36 f   56.851   2.2385  1449.70  113.002  1449.70  113.002   0.0000   0.0000   56.851   2.2385  ?   ?       ?      ? 
1 1 1   11    6   37 o   19.008   2.4585  177.107   39.042  213.500   51.552  128.161   59.785   21.715   2.6737   16.302   4.1265 5.412958 4.916951 
1 1 1   11    6   38 o   19.487   1.8319  172.344   30.135  170.681   51.074  173.233   37.325   19.354   2.9720   19.619   2.1425 -0.2653885 3.663741 
1 1 1   11    6   39 o   26.839   2.0636  340.770   41.338  305.207   83.341  352.374   47.606   25.670   3.6563   28.007   1.9143 -2.336828 4.127149 
1 1 1   11    7    0 o   74.641   2.8589  2532.78  185.031  2078.24  266.628  2955.04  256.987   67.954   4.4630   81.328   3.5744 -0.000000 0.000000 
1 1 1   11    7    1 o  191.842   5.0117 16285.55  806.575 16039.31  986.535 16781.99  1400.77  189.799   5.8537  193.885   8.1365 -4.086502 10.02339 
1 1 1   11    7    2 f  422.849   12.597 81632.55  4714.56 74207.34  6661.35 89084.80  6673.46  403.047   18.613  442.651   16.979 -39.60376 25.19380 
1 1 1   11    7    3 o  122.401   3.2991  6518.60  340.359  6223.77  415.611  7118.99  593.080  118.322   3.9558  126.481   5.2808 -8.159203 6.598160 
1 1 1   11    7    4 o  369.283   7.7695 61164.54  2547.55 61730.42  3602.62 60598.57  3602.93  371.009   10.936  367.557   11.039 3.452118 15.53896 
1 1 1   11    7    5 o  192.733   4.1432 16555.51  708.123 15580.02  1001.30 17531.51  1001.57  187.031   6.0293  198.434   5.6843 -11.40300 8.286365 
1 1 1   11    7    6 o   85.662   2.9204  3262.98  222.099  3185.91  312.927  3341.20  315.277   84.642   4.1636   86.682   4.0962 -2.040611 5.840756 
1 1 1   11    7    7 o  166.487   5.1122 12379.86  754.996 12992.62  1066.63 11764.58  1068.82  170.641   7.0395  162.333   7.4151 8.308884 10.22441 
1 1 1   11    7    8 o  109.698   3.1323  5435.96  286.643  5109.74  491.701  5603.90  352.792  107.124   5.1693  112.271   3.5389 -5.147705 6.264585 
1 1 1   11    7    9 o  267.845   6.9351 32207.90  1555.13 32185.44  2689.52 32219.19  1906.07  267.285   11.332  268.405   7.9977 -1.120453 13.87018 
1 1 1   11    7   10 o  124.971   2.8147  6947.55  312.296  6816.37  441.621  7078.77  441.686  123.788   4.0178  126.153   3.9430 -2.364670 5.629389 
1 1 1   11    7   11 f  344.831   9.0784 54178.81  2611.21 53498.34  4528.47 54517.76  3196.05  341.840   14.919  347.822   10.348 -5.981903 18.15678 
1 1 1   11    7   12 o  130.535   3.3507  7538.51  334.935  7698.22  677.132  7486.78  385.382  131.327   5.8068  129.743   3.3452 1.584030 6.701425 
1 1 1   11    7   13 o  254.901   6.5476 29004.05  1400.63 30000.59  2430.60 28508.63  1713.77  257.597   10.626  252.206   7.6527 5.391312 13.09523 
1 1 1   11    7   14 o  153.138   4.1300 10815.21  475.269  9825.62  957.629 11138.62  547.449  148.090   7.2826  158.187   3.8975 -10.09680 8.259967 
1 1 1   11    7   15 o  194.615   5.2102 16966.87  847.327 17038.10  1472.78 16931.63  1035.95  194.591   8.5237  194.638   5.9941 -0.4692078E-01 10.42031 
1 1 1   11    7   16 o  178.023   5.5352 14152.95  874.970   0.0000   0.0000 14152.95  874.970  ?   ?   178.023   5.5352      ?      ? 
1 1 1   11    7   17 f   78.620   2.8507  2750.71  198.878  2842.66  287.611  2666.46  275.305   79.876   4.0551   77.364   4.0076 2.512016 5.701317 
1 1 1   11    7   18 o   98.582   4.8198  4337.18  421.900  4337.18  421.900   0.0000   0.0000   98.582   4.8198  ?   ?       ?      ? 
1 1 1   11    7   19 o   95.687   3.2076  4074.55  272.531   0.0000   0.0000  4074.55  272.531  ?   ?    95.687   3.2076      ?      ? 
1 1 1   11    7   20 o  112.401   3.6330  5625.57  362.593   0.0000   0.0000  5625.57  362.593  ?   ?   112.401   3.6330      ?      ? 
1 1 1   11    7   21 o   72.392   2.7414  2336.22  175.788  2330.90  257.547  2340.86  240.528   72.305   4.0115   72.479   3.7374 -0.1744614 5.482702 
1 1 1   11    7   22 o   45.480   1.5760  913.907   63.397  984.796   94.928  856.834   85.176   47.061   2.2717   43.899   2.1851 3.161278 3.152030 
1 1 1   11    7   23 o  102.050   5.0279  4665.99  455.598  4665.99  455.598   0.0000   0.0000  102.050   5.0279  ?   ?       ?      ? 
1 1 1   11    7   24 o   11.859   2.3581   62.750   25.888   50.425   34.307   79.047   39.451   10.653   3.2931   13.065   3.3762 -2.412933 4.716281 
1 1 1   11    7   25 o   65.748   2.7738  1927.00  161.933  1927.00  161.933   0.0000   0.0000   65.748   2.7738  ?   ?       ?      ? 
1 1 1   11    7   26 o  142.646   4.6374  9268.61  587.066  9380.08  846.236  9165.19  815.112  143.424   6.6449  141.868   6.4706 1.555511 9.274879 
1 1 1   11    7   27 o   69.807   2.3356  2137.67  141.206  1995.56  178.380  2376.17  231.092   66.812   3.0068   72.802   3.5749 -5.989799 4.671258 
1 1 1   11    7   28 o   19.259   1.5744  166.381   24.445  163.013   45.090  167.783   29.091   19.102   2.6584   19.415   1.6874 -0.3136673 3.148764 
1 1 1   11    7   29 o  115.878   3.5727  6251.84  337.454  5724.54  597.693  6498.58  408.853  111.617   6.0306  120.140   3.8326 -8.522758 7.145453 
1 1 1   11    7   30 o   34.999   2.3104  594.641   59.714  468.231  118.168  637.991   69.199   32.177   4.1359   37.820   2.0606 -5.643833 4.620807 
1 1 1   11    7   31 o   29.020   1.4792  375.776   38.113  371.185   53.384  380.550   54.431   28.840   2.0846   29.200   2.0993 -0.3605213 2.958492 
1 1 1   11    7   32 o   76.570   2.2092  2673.35  148.037  2311.20  218.141  2982.53  201.553   71.595   3.4314   81.545   2.7836 -9.950180 4.418452 
1 1 1   11    7   33 o   30.342   1.7645  423.040   45.783  368.664   72.638  458.880   58.971   28.639   2.8564   32.045   2.0725 -3.405602 3.529025 
1 1 1   11    7   34 f   71.407   2.5601  2290.85  148.824  2369.44  273.040  2257.64  177.510   71.972   4.2725   70.843   2.8219 1.128822 5.120256 
1 1 1   11    7   35 o   51.427   3.9530  1208.10  180.514  1208.10  180.514   0.0000   0.0000   51.427   3.9530  ?   ?       ?      ? 
1 1 1   11    7   36 o   23.662   4.5727  267.819   92.599  267.819   92.599   0.0000   0.0000   23.662   4.5727  ?   ?       ?      ? 
1 1 1   11    7   37 o   35.077   1.9214  564.307   58.971  507.788   88.395  609.637   79.162   33.403   2.9803   36.752   2.4258 -3.349060 3.842760 
1 1 1   11    7   38 f   28.226   1.7734  352.042   40.972  382.922   75.354  339.081   48.820   28.985   2.9278   27.466   2.0018 1.519686 3.546715 
1 1 1   11    7   39 o   15.005   2.7359  104.681   24.453   97.308   82.604  105.389   25.600   14.692   5.1378   15.317   1.8823 -0.6245117 5.471709 
1 1 1   11    8    0 o  320.502   9.6873 46237.32  2744.20 44813.91  3887.75 47650.72  3874.06  315.483   13.940  325.522   13.455 -0.000000 0.000000 
1 1 1   11    8    1 o  165.562   4.7938 12719.13  647.570 13625.24  791.549 10885.29  1126.07  174.987   5.0943  156.137   8.1223 18.85074 9.587652 
1 1 1   11    8    2 o  141.212   4.4456  8888.06  557.151  9067.33  781.216  8702.49  794.821  142.671   6.1667  139.753   6.4051 2.918228 8.891159 
1 1 1   11    8    3 o  250.926   6.4999 27937.93  1371.96 28888.79  2370.70 27459.11  1682.29  253.814   10.519  248.038   7.6383 5.775955 12.99977 
1 1 1   11    8    4 o  147.328   3.2504  9655.99  425.211  9661.56  600.850  9650.41  601.828  147.371   4.5917  147.285   4.6018 0.8566284E-01 6.500774 
1 1 1   11    8    5 f  360.066   7.5562 58223.41  2415.49 59360.28  3415.44 57085.77  3416.60  363.624   10.578  356.508   10.793 7.115509 15.11240 
1 1 1   11    8    6 o  339.801   10.267 52451.55  3094.20 55298.79  4374.04 49599.57  4377.68  349.248   14.105  330.353   14.924 18.89520 20.53444 
1 1 1   11    8    7 o   56.859   1.8775  1384.52   91.172  1623.67  156.139  1260.79  112.306   60.446   2.9091   53.273   2.3742 7.172714 3.754949 
1 1 1   11    8    8 f  101.992   3.4098  4631.41  308.666  4605.92  442.423  4655.58  430.846  101.714   4.8986  102.269   4.7445 -0.5556030 6.819591 
1 1 1   11    8    9 o  179.837   3.5472 14399.82  554.929 14415.15  877.775 14389.62  716.217  179.862   5.4962  179.812   4.4858 0.4995728E-01 7.094376 
1 1 1   11    8   10 o  153.848   3.3491 10541.58  457.515 10510.03  646.174 10573.30  647.878  153.617   4.7372  154.079   4.7355 -0.4618683 6.698236 
1 1 1   11    8   11 o  100.118   2.7625  4455.61  245.587   0.0000   0.0000  4455.61  245.587  ?   ?   100.118   2.7625      ?      ? 
1 1 1   11    8   12 o  155.984   6.9515 10886.74  962.815   0.0000   0.0000 10886.74  962.815  ?   ?   155.984   6.9515      ?      ? 
1 1 1   11    8   13 o  125.663   3.9947  7029.86  445.736   0.0000   0.0000  7029.86  445.736  ?   ?   125.663   3.9947      ?      ? 
1 1 1   11    8   14 o  159.839   5.0523 11396.01  717.069   0.0000   0.0000 11396.01  717.069  ?   ?   159.839   5.0523      ?      ? 
1 1 1   11    8   15 o   78.774   3.0361  2765.09  212.330  2725.28  301.673  2804.16  298.907   78.209   4.3440   79.340   4.2429 -1.130264 6.072278 
1 1 1   11    8   16 o  181.475   4.6285 14686.55  745.828   0.0000   0.0000 14686.55  745.828  ?   ?   181.475   4.6285      ?      ? 
1 1 1   11    8   17 o  141.415   3.8578  8901.87  454.095  9037.57  797.866  8836.85  552.265  142.050   6.3256  140.779   4.4180 1.270767 7.715693 
1 1 1   11    8   18 o   97.318   4.7967  4227.28  414.501  4227.28  414.501   0.0000   0.0000   97.318   4.7967  ?   ?       ?      ? 
1 1 1   11    8   19 o  154.339   4.7694 10627.58  653.627   0.0000   0.0000 10627.58  653.627  ?   ?   154.339   4.7694      ?      ? 
1 1 1   11    8   20 o   19.777   1.6243  173.758   28.524   0.0000   0.0000  173.758   28.524  ?   ?    19.777   1.6243      ?      ? 
1 1 1   11    8   21 o   67.447   2.6601  2026.82  159.025  2044.30  232.408  2011.44  218.068   67.713   3.8654   67.182   3.6556 0.5314713 5.320193 
1 1 1   11    8   22 o  177.923   3.8656 14190.43  610.316 14892.96  869.979 13509.63  856.414  182.287   5.3749  173.559   5.5572 8.728561 7.731179 
1 1 1   11    8   23 o  137.791   3.9046  8718.71  447.923  9117.73  552.989  7957.45  763.821  142.780   4.3618  132.801   6.4775 9.979141 7.809135 
1 1 1   11    8   24 o   77.604   2.4821  2676.24  164.775  2637.41  206.266  2744.71  273.927   76.894   3.0210   78.314   3.9392 -1.420219 4.964254 
1 1 1   11    8   25 o   83.086   3.1567  3081.59  232.886  3081.59  232.886   0.0000   0.0000   83.086   3.1567  ?   ?       ?      ? 
1 1 1   11    8   26 o   85.752   3.2203  3288.17  245.204  3288.17  245.204   0.0000   0.0000   85.752   3.2203  ?   ?       ?      ? 
1 1 1   11    8   27 o   62.698   2.7987  1803.81  152.382  1530.80  229.082  2020.47  204.081   58.256   4.4286   67.141   3.4232 -8.884808 5.597383 
1 1 1   11    8   28 o  136.851   3.1517  8465.90  382.769  8501.88  551.138  8432.38  532.004  137.093   4.5275  136.610   4.3858 0.4833527 6.303456 
1 1 1   11    8   29 o   98.825   3.3689  4386.00  295.621   0.0000   0.0000  4386.00  295.621  ?   ?    98.825   3.3689      ?      ? 
1 1 1   11    8   30 o   25.082   2.1995  297.194   41.585  253.538   81.861  312.378   48.278   23.701   3.8899   26.464   2.0545 -2.763506 4.399096 
1 1 1   11    8   31 o   94.422   3.1689  4189.19  240.350  3711.69  432.330  4402.79  289.153   89.891   5.4164   98.953   3.2909 -9.061737 6.337802 
1 1 1   11    8   32 o   31.665   2.0208  405.637   44.507  525.763  108.314  381.234   48.819   34.100   3.5772   29.229   1.8810 4.870981 4.041596 
1 1 1   11    8   33 o   45.706   2.0952  900.204   73.542  1020.52  151.465  863.093   84.123   47.477   3.5929   43.935   2.1563 3.541912 4.190314 
1 1 1   11    8   34 o   67.489   2.0316  2051.53  121.022  2038.95  180.948  2061.72  162.791   67.250   3.0302   67.729   2.7069 -0.4788055 4.063213 
1 1 1   11    8   35 o   24.243   2.9890  265.444   64.342  265.444   64.342   0.0000   0.0000   24.243   2.9890  ?   ?       ?      ? 
1 1 1   11    8   36 f   77.445   2.6887  2807.14  177.137  2956.45  224.699  2562.01  287.909   80.637   3.1382   74.252   4.3668 6.385109 5.377446 
1 1 1   11    8   37 o   13.946   2.1672   76.561   20.721  118.401   51.624   68.525   22.624   15.725   3.7499   12.167   2.1738 3.557955 4.334403 
1 1 1   11    8   38 o   34.954   2.1465  522.875   55.888  625.034  121.451  495.431   62.948   36.738   3.7231   33.170   2.1372 3.567215 4.292917 
1 1 1   11    8   39 o   14.015   2.3166   98.464   22.511   76.549   56.637  102.576   24.532   12.916   4.2575   15.115   1.8279 -2.198944 4.633278 
1 1 1   11    9    0 o  214.872   9.3042 20701.03  1767.62 20701.03  1767.62   0.0000   0.0000  214.872   9.3042  214.872   9.3042 -0.000000 0.000000 
1 1 1   11    9    1 f  239.514   6.2683 25541.04  1257.89 25283.00  1538.67 26061.01  2184.18  238.005   7.2807  241.025   10.206 -3.019958 12.53657 
1 1 1   11    9    2 o  216.997   4.6515 21015.06  895.091 19772.20  1265.36 22259.85  1266.34  210.542   6.7685  223.452   6.3823 -12.90994 9.303030 
1 1 1   11    9    3 o   96.357   3.2405  4127.75  277.116  4024.30  384.607  4239.44  399.629   95.103   4.5544   97.610   4.6108 -2.506477 6.480943 
1 1 1   11    9    4 o  222.017   5.8874 22215.54  1087.70 22538.48  1330.04 21563.43  1889.98  224.770   6.6641  219.264   9.7074 5.506073 11.77475 
1 1 1   11    9    5 o  150.163   4.7272 10070.28  629.724 10389.89  881.834  9737.69  899.559  152.616   6.5073  147.710   6.8586 4.906342 9.454390 
1 1 1   11    9    6 o  238.147   6.2439 25484.80  1244.48 25162.77  2147.57 25647.62  1527.00  236.651   10.220  239.642   7.1761 -2.991318 12.48785 
1 1 1   11    9    7 o  280.450   8.4305 35501.20  2099.33 35164.91  2966.22 35838.70  2971.58  279.102   11.969  281.799   11.876 -2.697296 16.86091 
1 1 1   11    9    8 o  101.575   2.4135  4588.01  217.524  4816.45  309.188  4364.13  306.087  104.082   3.3455   99.068   3.4796 5.013512 4.826986 
1 1 1   11    9    9 o  142.267   3.7850  8883.03  451.830  8606.31  550.754  9452.61  790.169  139.024   4.4615  145.511   6.1156 -6.486740 7.570067 
1 1 1   11    9   10 o  121.314   3.2101  6629.84  299.972  6405.34  592.822  6707.10  347.782  119.817   5.5721  122.811   3.1892 -2.993614 6.420236 
1 1 1   11    9   11 o  199.011   3.9883 17831.53  687.195 16929.85  1085.91 18433.83  887.513  194.654   6.2827  203.368   4.9148 -8.713181 7.976696 
1 1 1   11    9   12 o   34.303   1.8201  533.010   45.376  505.655   97.042  540.664   51.333   33.718   3.2412   34.889   1.6570 -1.170643 3.640245 
1 1 1   11    9   13 o  116.752   3.4186  6200.99  329.599  5732.99  573.631  6431.65  402.714  113.299   5.7019  120.204   3.7730 -6.904839 6.837213 
1 1 1   11    9   14 o   61.925   2.6383  1705.94  145.018  1668.18  201.868  1746.19  208.463   61.219   3.7136   62.632   3.7484 -1.413498 5.276506 
1 1 1   11    9   15 o  161.222   5.0648 11599.87  725.056   0.0000   0.0000 11599.87  725.056  ?   ?   161.222   5.0648      ?      ? 
1 1 1   11    9   16 o   89.147   3.0629  3535.56  242.454   0.0000   0.0000  3535.56  242.454  ?   ?    89.147   3.0629      ?      ? 
1 1 1   11    9   17 o  179.679   7.8421 14535.34  1251.16   0.0000   0.0000 14535.34  1251.16  ?   ?   179.679   7.8421      ?      ? 
1 1 1   11    9   18 o  113.173   5.1693  5720.02  519.468   0.0000   0.0000  5720.02  519.468  ?   ?   113.173   5.1693      ?      ? 
1 1 1   11    9   19 o  117.546   3.7980  6154.50  396.410   0.0000   0.0000  6154.50  396.410  ?   ?   117.546   3.7980      ?      ? 
1 1 1   11    9   20 o   90.435   4.3415  3649.44  348.627   0.0000   0.0000  3649.44  348.627  ?   ?    90.435   4.3415      ?      ? 
1 1 1   11    9   21 o  134.747   6.0723  8151.40  726.537   0.0000   0.0000  8151.40  726.537  ?   ?   134.747   6.0723      ?      ? 
1 1 1   11    9   22 o  197.191   6.1262 17733.77  1072.45 18223.47  1524.42 17253.89  1509.04  199.932   8.5869  194.449   8.7400 5.482834 12.25243 
1 1 1   11    9   23 o   77.003   2.5273  2696.85  164.113  2815.93  205.078  2484.80  273.672   79.486   2.9056   74.519   4.1360 4.966995 5.054586 
1 1 1   11    9   24 o   86.062   2.6876  3333.07  196.255  3382.00  244.950  3245.35  327.972   87.048   3.1691   85.075   4.3416 1.973244 5.375161 
1 1 1   11    9   25 o  182.951   4.9670 15172.61  767.923 14893.12  947.058 15709.11  1312.12  181.292   5.8832  184.610   8.0045 -3.317902 9.934002 
1 1 1   11    9   26 o   38.035   1.6205  664.987   52.189  570.437   84.355  723.622   66.429   35.750   2.6574   40.320   1.8555 -4.569767 3.241039 
1 1 1   11    9   27 o   45.367   2.3416  921.647   93.178  928.220  143.601  916.867  122.458   45.474   3.5564   45.261   3.0471 0.2131538 4.683218 
1 1 1   11    9   28 o   69.180   2.6415  2138.80  162.260   0.0000   0.0000  2138.80  162.260  ?   ?    69.180   2.6415      ?      ? 
1 1 1   11    9   29 o   27.745   1.7793  342.943   43.835   0.0000   0.0000  342.943   43.835  ?   ?    27.745   1.7793      ?      ? 
1 1 1   11    9   30 o   55.265   2.1455  1319.02   96.091  1497.33  181.695  1249.79  113.219   57.652   3.5493   52.878   2.4114 4.774055 4.290963 
1 1 1   11    9   31 o   26.037   1.7299  296.014   38.575  329.917   65.064  277.637   47.902   27.139   2.7000   24.936   2.1634 2.203382 3.459852 
1 1 1   11    9   32 o   47.448   1.7257  1000.12   71.045  1046.99  114.374  970.680   90.655   48.305   2.6665   46.591   2.1913 1.713879 3.451409 
1 1 1   11    9   33 o   56.727   1.8710  1452.13   92.808  1398.61  142.836  1491.23  122.092   55.759   2.8850   57.695   2.3832 -1.936546 3.742031 
1 1 1   11    9   34 o   18.735   2.4934  163.788   39.774  167.016   59.498  161.179   53.480   18.868   3.6834   18.601   3.3616 0.2670536 4.986784 
1 1 1   11    9   35 f   95.943   3.6431  4196.58  310.361  4196.58  310.361   0.0000   0.0000   95.943   3.6431  ?   ?       ?      ? 
1 1 1   11    9   36 o   58.491   2.2790  1562.48  116.514  1566.04  152.192  1557.43  181.107   58.716   2.9191   58.266   3.5005 0.4496002 4.557941 
1 1 1   11    9   37 o   28.624   2.4323  388.617   50.858  353.124  105.902  399.257   57.982   27.465   4.3425   29.782   2.1926 -2.317154 4.864601 
1 1 1   11    9   38 o   13.732   2.4502   97.492   31.759   40.979   55.305  125.298   38.794   10.845   4.1355   16.619   2.6289 -5.774179 4.900314 
1 1 1   11   10    0 o   4.3961   2.7939   2.3606   23.816   2.3606   23.816   0.0000   0.0000   4.3961   2.7939   4.3961   2.7939 -0.000000 0.000000 
1 1 1   11   10    1 o  210.680   6.4407 19891.49  1204.82 19659.25  1703.72 20123.81  1704.02  209.438   9.1613  211.921   9.0555 -2.482971 12.88148 
1 1 1   11   10    2 o  222.100   4.8060 22024.32  947.246 22874.41  1339.13 21173.01  1340.09  226.414   6.6609  217.786   6.9298 8.628098 9.611951 
1 1 1   11   10    3 o   19.430   1.9115  177.671   28.498  187.995   34.008  153.327   52.223   20.574   1.8616   18.287   3.3391 2.286253 3.823015 
1 1 1   11   10    4 o  175.962   4.5742 13697.78  678.617 14180.02  1167.66 13451.81  833.912  178.153   7.3814  173.772   5.4045 4.381622 9.148394 
1 1 1   11   10    5 o   30.044   1.9428  396.112   51.374  365.639   67.445  438.228   79.290   28.686   2.6479   31.403   2.8436 -2.716648 3.885539 
1 1 1   11   10    6 o  276.393   7.1954 34445.77  1664.31 34109.50  2873.27 34615.55  2041.70  274.766   11.777  278.021   8.2705 -3.254761 14.39077 
1 1 1   11   10    7 o   22.016   1.3124  213.107   25.526  241.135   38.414  190.946   34.157   23.299   1.8568   20.733   1.8554 2.566044 2.624872 
1 1 1   11   10    8 o  102.613   2.9720  4657.52  256.517  4594.67  314.716  4781.90  442.766  101.633   3.4874  103.594   4.8134 -1.960655 5.943986 
1 1 1   11   10    9 o  151.925   3.3599 10290.63  452.927  9879.62  642.240 10697.30  638.844  148.893   4.8578  154.957   4.6430 -6.064285 6.719787 
1 1 1   11   10   10 o   99.395   2.4107  4395.83  212.680  4452.25  297.847  4337.13  303.791  100.049   3.3527   98.741   3.4649 1.308151 4.821432 
1 1 1   11   10   11 o  101.437   2.1844  4583.69  192.848  4534.90  303.691  4616.65  249.640  100.967   3.3874  101.907   2.7588 -0.9398117 4.368728 
1 1 1   11   10   12 o  164.786   5.2240 12181.42  764.057 12480.90  1075.09 11875.79  1086.07  166.862   7.2561  162.710   7.5173 4.152283 10.44797 
1 1 1   11   10   13 o  221.135   5.6632 21659.49  1054.11 22949.71  1828.59 21017.35  1290.03  225.604   9.1282  216.665   6.7054 8.938675 11.32633 
1 1 1   11   10   14 o  169.293   4.4794 12621.16  638.320 13468.17  1109.40 12201.98  780.448  173.272   7.2107  165.315   5.3168 7.956879 8.958875 
1 1 1   11   10   15 o  165.695   4.1477 12235.06  610.241   0.0000   0.0000 12235.06  610.241  ?   ?   165.695   4.1477      ?      ? 
1 1 1   11   10   16 o  208.455   6.4278 19652.74  1189.69 19608.98  1690.49 19695.67  1674.56  208.202   9.1441  208.708   9.0360 -0.5051880 12.85553 
1 1 1   11   10   17 o   24.048   1.7364  256.926   37.077   0.0000   0.0000  256.926   37.077  ?   ?    24.048   1.7364      ?      ? 
1 1 1   11   10   18 o  118.600   3.8005  6264.73  400.235   0.0000   0.0000  6264.73  400.235  ?   ?   118.600   3.8005      ?      ? 
1 1 1   11   10   19 o  152.950   5.0121 10576.30  676.637  9438.73  969.286 11657.56  944.994  144.757   7.5410  161.144   6.6044 -16.38712 10.02419 
1 1 1   11   10   20 o   38.664   2.1790  713.512   63.699  572.480  122.827  765.399   74.501   35.831   3.8605   41.496   2.0219 -5.664986 4.357974 
1 1 1   11   10   21 o   29.383   2.2923  384.351   58.925  386.612   91.649  382.759   76.933   29.447   3.5051   29.318   2.9553 0.1292610 4.584674 
1 1 1   11   10   22 o   89.579   2.8014  3651.44  210.718  3803.42  261.920  3372.59  354.783   92.369   3.1934   86.790   4.6037 5.578659 5.602873 
1 1 1   11   10   23 o   37.341   1.8815  610.367   61.270  567.227   78.429  677.924   98.147   35.687   2.4750   38.995   2.8345 -3.307846 3.763041 
1 1 1   11   10   24 f   47.072   2.3333  985.710   96.305  1014.07  149.339  965.521  126.006   47.629   3.5312   46.515   3.0508 1.113804 4.666545 
1 1 1   11   10   25 o   66.398   2.7453  1990.35  160.215  1877.71  240.306  2080.50  214.963   64.640   4.1868   68.156   3.5520 -3.516373 5.490510 
1 1 1   11   10   26 o   48.257   2.1519  1049.37   81.629  1024.81  156.689  1058.52   95.631   47.781   3.6931   48.732   2.2100 -0.9507561 4.303900 
1 1 1   11   10   27 o   26.146   2.4164  343.667   43.813  254.413   88.244  372.867   50.473   23.364   4.4154   28.929   1.9649 -5.565090 4.832851 
1 1 1   11   10   28 o   53.552   2.4712  1281.93  116.485  1339.27  178.426  1239.33  153.777   54.554   3.6834   52.550   3.2956 2.004601 4.942497 
1 1 1   11   10   29 o   68.212   1.9978  2095.32  119.959  1982.36  178.941  2187.52  161.667   66.489   3.0309   69.935   2.6034 -3.446922 3.995535 
1 1 1   11   10   30 o   12.060   2.4917   74.837   26.052 -12.2532   75.833   86.491   27.740   10.204   4.4491   13.916   2.2450 -3.711770 4.983402 
1 1 1   11   10   31 o   80.460   2.2100  2919.35  157.000  2850.40  233.173  2976.54  212.347   79.526   3.3021   81.393   2.9381 -1.867279 4.419989 
1 1 1   11   10   32 f   68.579   2.0217  2111.76  122.344  2134.15  183.935  2093.99  163.844   68.860   3.0082   68.299   2.7017 0.5613556 4.043326 
1 1 1   11   10   33 o   48.305   2.1720  1061.85   91.389  1107.50  119.805  998.310  141.333   49.640   2.7181   46.971   3.3887 2.669041 4.344092 
1 1 1   11   10   34 o   91.156   3.5383  3775.45  286.393  3775.45  286.393   0.0000   0.0000   91.156   3.5383  ?   ?       ?      ? 
1 1 1   11   10   35 o   9.3431   2.5556   24.174   30.442   40.452   45.342   10.815   41.075   10.344   3.7839   8.3424   3.4361 2.001447 5.111297 
1 1 1   11   10   36 o   46.239   2.5941  977.335  104.875  1030.93  164.957  940.975  135.871   47.165   3.9388   45.313   3.3769 1.851795 5.188217 
1 1 1   11   10   37 o   45.500   2.2997  904.260   80.641  1042.73  165.382  861.067   92.365   47.342   3.9342   43.657   2.3827 3.684708 4.599451 
1 1 1   11   10   38 o   60.771   1.9915  1682.12  106.681  1688.59  160.871  1677.05  142.529   60.781   2.9807   60.760   2.6418 0.2112579E-01 3.982952 
1 1 1   11   11    0 o  102.872   5.0442  4739.35  458.234  4739.35  458.234   0.0000   0.0000  102.872   5.0442  102.872   5.0442 -0.000000 0.000000 
1 1 1   11   11    1 o  220.475   6.1557 22285.88  1119.51 20365.82  1944.39 23238.02  1369.23  212.805   10.290  228.146   6.7589 -15.34120 12.31130 
1 1 1   11   11    2 o  211.334   4.6859 19971.92  877.048 21601.94  1239.72 18338.68  1240.95  220.030   6.3454  202.639   6.8968 17.39105 9.371729 
1 1 1   11   11    3 o  245.167   5.2441 26889.12  1140.89 27948.56  1612.39 25826.86  1614.54  250.041   7.2623  240.292   7.5670 9.748581 10.48811 
1 1 1   11   11    4 o  128.154   4.0662  7315.30  462.205  6852.76  642.038  7812.90  665.929  123.946   5.8337  132.362   5.6660 -8.416084 8.132380 
1 1 1   11   11    5 o  167.889   4.4282 12392.75  629.604 13230.82  1080.49 11961.90  774.720  171.984   7.0754  163.794   5.3267 8.189667 8.856344 
1 1 1   11   11    6 o  270.331   5.6224 32769.67  1349.58 32797.61  1906.31 32741.60  1910.89  270.451   7.9381  270.211   7.9643 0.2398376 11.24475 
1 1 1   11   11    7 o   88.231   2.1950  3467.36  171.671  3649.18  240.620  3278.85  244.999   90.596   2.9911   85.867   3.2133 4.729446 4.390030 
1 1 1   11   11    8 o   85.981   2.6616  3328.50  191.010  3407.22  234.735  3174.22  328.621   87.539   3.0199   84.424   4.3837 3.115036 5.323246 
1 1 1   11   11    9 o  206.713   5.3339 18817.13  930.946 18109.86  1141.07 20224.98  1609.91  201.282   6.3845  212.143   8.5465 -10.86163 10.66786 
1 1 1   11   11   10 o  240.005   5.1225 25822.41  1090.62 24469.37  1539.15 27186.80  1545.60  233.634   7.4193  246.376   7.0650 -12.74199 10.24498 
1 1 1   11   11   11 o  107.061   2.2880  5097.22  213.392  5106.13  336.159  5091.21  276.171  107.119   3.5342  107.002   2.9067 0.1165695 4.575987 
1 1 1   11   11   12 o  167.195   4.4538 12353.94  622.258 12070.41  756.864 12945.35  1093.09  164.471   5.1826  169.920   7.2448 -5.449173 8.907654 
1 1 1   11   11   13 o  255.644   6.8923 29948.28  1461.81 28492.14  2536.82 30672.14  1788.62  250.023   11.427  261.264   7.7100 -11.24016 13.78460 
1 1 1   11   11   14 o  222.053   4.4635 22441.12  853.955 20455.28  1349.58 23767.12  1102.80  213.465   7.1201  230.641   5.3849 -17.17548 8.927082 
1 1 1   11   11   15 o  100.975   2.6559  4296.92  207.467  5044.02  426.401  4065.20  237.472  106.344   4.5156   95.605   2.7973 10.73928 5.311886 
1 1 1   11   11   16 o   41.218   2.9626  755.798  108.430   0.0000   0.0000  755.798  108.430  ?   ?    41.218   2.9626      ?      ? 
1 1 1   11   11   17 o   73.167   3.8601  2384.45  250.783   0.0000   0.0000  2384.45  250.783  ?   ?    73.167   3.8601      ?      ? 
1 1 1   11   11   18 o   50.829   2.1594  1164.61   86.850  1116.59  164.327  1183.22  102.307   50.065   3.6965   51.592   2.2332 -1.527721 4.318737 
1 1 1   11   11   19 o   38.477   1.9101  619.817   58.443  746.648  115.586  576.255   67.740   40.950   3.1788   36.004   2.1189 4.945938 3.820279 
1 1 1   11   11   20 o  160.973   4.3737 11569.42  585.861 11874.14  1031.95 11424.50  711.670  162.186   7.1657  159.759   5.0168 2.427780 8.747326 
1 1 1   11   11   21 o   61.615   3.8956  1695.22  213.130  1695.22  213.130   0.0000   0.0000   61.615   3.8956  ?   ?       ?      ? 
1 1 1   11   11   22 o  124.498   4.1861  7016.60  461.674  6664.34  664.221  7345.84  642.149  121.380   6.1628  127.617   5.6668 -6.237686 8.372207 
1 1 1   11   11   23 o   41.345   2.1649  769.323   78.554  639.066  111.616  897.164  110.577   37.828   3.3230   44.861   2.7760 -7.032303 4.329893 
1 1 1   11   11   24 o   52.942   2.5049  1267.38  115.588  1177.45  177.805  1333.20  152.117   51.253   3.9070   54.630   3.1359 -3.377178 5.009803 
1 1 1   11   11   25 o   86.978   2.6991  3404.98  200.819  3429.52  252.801  3363.02  330.605   87.536   3.2524   86.421   4.3083 1.114861 5.398130 
1 1 1   11   11   26 o   19.621   1.5543  164.923   24.611  187.775   46.934  156.256   28.904   20.506   2.5777   18.735   1.7374 1.770197 3.108530 
1 1 1   11   11   27 o   22.639   2.0338  229.741   31.473  228.672   73.768  229.979   34.800   22.550   3.6841   22.728   1.7244 -0.1774540 4.067692 
1 1 1   11   11   28 o   48.511   2.0582  1074.60   86.169  1156.90  112.239  956.441  134.478   50.877   2.4845   46.146   3.2820 4.731457 4.116301 
1 1 1   11   11   29 o   57.356   2.3118  1485.73  105.425  1462.58  198.970  1494.77  124.308   56.885   3.9392   57.827   2.4209 -0.9423714 4.623621 
1 1 1   11   11   30 o   82.063   2.9718  3021.92  216.551   0.0000   0.0000  3021.92  216.551  ?   ?    82.063   2.9718      ?      ? 
1 1 1   11   11   31 o   53.240   1.8148  1265.84   84.871  1303.72  130.739  1238.25  111.576   53.891   2.7322   52.588   2.3894 1.302567 3.629622 
1 1 1   11   11   32 o   48.841   2.1271  1064.96   91.369  1012.03  119.984  1138.03  140.970   47.444   2.8481   50.238   3.1602 -2.794319 4.254215 
1 1 1   11   11   33 o   47.976   2.0712  1046.79   87.279  1130.00  118.344  947.562  129.236   50.148   2.6577   45.805   3.1775 4.343422 4.142462 
1 1 1   11   11   34 o   94.176   2.4794  4046.07  206.350  3874.59  302.844  4194.69  281.924   92.181   3.6999   96.171   3.3014 -3.990601 4.958713 
1 1 1   11   11   35 o   51.799   2.2442  1228.44  101.067  1255.58  131.237  1188.89  158.435   52.648   2.8073   50.950   3.5020 1.698185 4.488341 
1 1 1   11   11   36 o   35.409   2.3457  577.402   62.006  566.515  128.029  580.739   70.873   34.898   4.1317   35.920   2.2221 -1.022110 4.691305 
1 1 1   11   11   37 o   28.303   1.9292  374.060   45.615  331.176   76.418  397.797   56.855   26.887   3.2009   29.719   2.1545 -2.832747 3.858487 
1 1 1   11   12    0 o   12.932   2.3521   79.203   20.242  103.079   42.910   72.370   22.956   13.748   4.0451   12.116   2.4015 -0.000000 0.000000 
1 1 1   11   12    1 f   77.646   2.7100  2812.90  169.580  2359.26  299.584  3026.78  205.709   72.774   4.6361   82.517   2.8075 -9.743004 5.419969 
1 1 1   11   12    2 o  131.431   3.7175  7733.89  406.241  7613.71  709.933  7792.40  495.357  130.567   6.1235  132.296   4.2168 -1.729218 7.434987 
1 1 1   11   12    3 o  245.151   6.3465 26673.31  1312.44 28151.81  2264.32 25925.30  1610.58  249.742   10.211  240.560   7.5400 9.182663 12.69302 
1 1 1   11   12    4 o   83.491   2.5612  3111.50  180.941  3067.51  305.366  3135.30  224.620   83.008   4.1430   83.974   3.0124 -0.9664459 5.122431 
1 1 1   11   12    5 o   16.110   2.4299  123.596   33.038  138.867   41.373   96.722   54.884   17.676   2.6361   14.544   4.0827 3.131473 4.859749 
1 1 1   11   12    6 o  103.943   2.5143  4806.30  232.050  4746.10  326.681  4867.60  329.676  103.286   3.5620  104.600   3.5495 -1.314468 5.028633 
1 1 1   11   12    7 o  174.936   3.8188 13655.48  593.071 13911.14  836.856 13397.53  840.616  176.591   5.3370  173.281   5.4634 3.310364 7.637542 
1 1 1   11   12    8 o  188.258   4.1017 15833.57  685.323 16333.65  966.898 15328.70  971.506  191.266   5.6932  185.249   5.9061 6.017090 8.203360 
1 1 1   11   12    9 o  129.311   3.5188  7404.94  383.060  7294.67  470.277  7622.34  660.325  127.980   4.1383  130.641   5.6924 -2.660271 7.037677 
1 1 1   11   12   10 o  134.814   3.5785  7937.92  408.551  7569.23  501.487  8665.55  704.505  130.342   4.3330  139.285   5.6963 -8.942719 7.157013 
1 1 1   11   12   11 o   66.558   2.4239  2000.69  130.686  2045.25  156.599  1898.47  237.194   67.829   2.6001   65.287   4.0916 2.541687 4.847855 
1 1 1   11   12   12 o   46.201   1.5984  949.061   65.549  929.753   93.354  967.838   92.060   45.737   2.2987   46.666   2.2217 -0.9290619 3.196880 
1 1 1   11   12   13 o  233.372   5.8017 24464.68  1037.08 24680.49  2085.19 24393.75  1195.41  233.192   10.070  233.551   5.7643 -0.3589630 11.60346 
1 1 1   11   12   14 o   47.104   2.2421  1084.21   80.962  1211.70   96.715  785.659  148.003   52.216   2.0860   41.992   3.9694 10.22464 4.484115 
1 1 1   11   12   15 o   50.521   2.2318  1140.34   99.609  1192.33  136.184  1080.52  146.073   51.771   2.9625   49.271   3.3388 2.500248 4.463631 
1 1 1   11   12   16 o  131.786   4.1619  7739.67  487.016   0.0000   0.0000  7739.67  487.016  ?   ?   131.786   4.1619      ?      ? 
1 1 1   11   12   17 o  159.511   4.4261 11457.21  584.229 11259.99  1029.08 11551.01  709.686  158.212   7.3253  160.811   4.9701 -2.598694 8.852228 
1 1 1   11   12   18 o   55.307   2.8816  1461.93  131.666  950.635  200.185  1851.75  174.796   46.117   4.8886   64.497   3.0521 -18.37988 5.763117 
1 1 1   11   12   19 o   18.611   2.4357  153.844   32.201  163.742   70.969  151.278   36.134   18.776   4.3431   18.445   2.2063 0.3316593 4.871358 
1 1 1   11   12   20 o  147.062   4.7317  9761.09  617.696  9793.67  885.135  9730.15  862.417  147.274   6.7686  146.851   6.6139 0.4227600 9.463469 
1 1 1   11   12   21 o  112.239   5.4998  5672.40  548.120  5672.40  548.120   0.0000   0.0000  112.239   5.4998  ?   ?       ?      ? 
1 1 1   11   12   22 o   80.075   4.2708  2874.10  303.661  2874.10  303.661   0.0000   0.0000   80.075   4.2708  ?   ?       ?      ? 
1 1 1   11   12   23 o   71.138   2.4262  2340.17  145.406  2553.84  184.257  1987.43  236.742   75.679   2.7420   66.597   4.0035 9.081406 4.852434 
1 1 1   11   12   24 o   17.963   1.8831  153.642   27.334  121.604   44.487  173.072   34.645   16.210   3.2043   19.715   1.9790 -3.505161 3.766155 
1 1 1   11   12   25 o   23.135   1.7756  253.313   34.241  184.619   53.823  300.017   44.381   20.316   2.9837   25.955   1.9257 -5.638889 3.551150 
1 1 1   11   12   26 o   53.966   2.1629  1347.11   94.383  1196.74  168.477  1415.89  113.942   51.595   3.6775   56.337   2.2777 -4.741856 4.325711 
1 1 1   11   12   27 o   16.649   1.7361  124.165   21.487  128.782   43.417  122.668   24.728   16.699   3.0400   16.598   1.6778 0.1012421 3.472248 
1 1 1   11   12   28 o   42.127   1.6620  805.813   60.113  737.362   96.012  849.944   77.092   40.595   2.6636   43.659   1.9886 -3.063843 3.324039 
1 1 1   11   12   29 o   52.860   2.4432  1242.54  113.728  1378.38  175.090  1143.41  149.577   55.304   3.5655   50.416   3.3413 4.888325 4.886386 
1 1 1   11   12   30 o   45.758   1.8444  968.245   72.222  800.030  112.138  1087.48   94.410   42.186   2.9937   49.331   2.1553 -7.145760 3.688825 
1 1 1   11   12   31 o   28.029   2.2988  333.769   46.277  390.613  105.482  320.220   51.498   29.298   4.0547   26.761   2.1672 2.536766 4.597566 
1 1 1   11   12   32 o   74.143   2.5319  2471.27  162.906  2394.08  207.943  2593.92  262.120   72.807   3.2165   75.479   3.9110 -2.671936 5.063791 
1 1 1   11   12   33 o   87.886   2.8626  3563.58  214.932  3653.09  271.719  3413.94  351.307   89.749   3.4096   86.023   4.5993 3.726585 5.725262 
1 1 1   11   12   34 o   68.936   2.5010  2120.84  149.540  1962.81  189.273  2383.34  243.944   65.739   3.2425   72.132   3.8087 -6.393333 5.002002 
1 1 1   11   12   35 o   19.186   2.6736  165.835   34.009  184.678   83.739  162.113   37.217   19.393   4.8698   18.978   2.2085 0.4145508 5.347189 
1 1 1   11   12   36 o   37.425   2.4757  683.102   67.853  573.888  137.549  718.226   78.005   34.923   4.4357   39.928   2.2002 -5.005154 4.951399 
1 1 1   11   12   37 o   18.046   2.7734  142.016   34.825  176.077   83.927  134.932   38.275   18.833   4.9527   17.259   2.4976 1.573925 5.546844 
1 1 1   11   13    0 o  251.313   7.9557 28613.88  1757.08 25388.26  2496.03 31782.55  2473.90  236.880   11.936  265.746   10.522 -0.000000 0.000000 
1 1 1   11   13    1 o   17.775   1.5982  140.581   25.184  149.190   35.512  131.871   35.720   18.324   2.1826   17.227   2.3352 1.097342 3.196357 
1 1 1   11   13    2 o  137.175   4.3459  8380.12  529.346   0.0000   0.0000  8380.12  529.346  ?   ?   137.175   4.3459      ?      ? 
1 1 1   11   13    3 o  259.198   7.7835 30128.15  1791.38   0.0000   0.0000 30128.15  1791.38  ?   ?   259.198   7.7835      ?      ? 
1 1 1   11   13    4 o  198.573   5.1237 17401.85  859.921 18504.10  1480.44 16840.60  1056.40  203.000   8.2132  194.146   6.1280 8.854141 10.24735 
1 1 1   11   13    5 o  201.648   5.1892 17902.72  879.922 17263.26  1074.20 19206.86  1534.05  196.546   6.1551  206.749   8.3563 -10.20230 10.37847 
1 1 1   11   13    6 o  112.283   3.6746  5609.91  365.605  5128.68  504.293  6143.09  530.813  107.210   5.2974  117.356   5.0939 -10.14666 7.349190 
1 1 1   11   13    7 o  272.298   5.7656 33323.64  1394.03 33358.29  1969.84 33288.88  1973.07  272.445   8.1427  272.152   8.1648 0.2925720 11.53114 
1 1 1   11   13    8 o  142.097   3.2601  8999.83  411.331  8908.28  580.105  9092.41  583.328  141.368   4.6214  142.825   4.5996 -1.456238 6.520246 
1 1 1   11   13    9 o  158.130   4.2656 11125.33  562.428 11024.96  684.880 11333.20  985.625  157.224   4.9058  159.036   6.9796 -1.811996 8.531231 
1 1 1   11   13   10 o  146.268   4.6372  9540.18  602.266  9540.18  602.266   0.0000   0.0000  146.268   4.6372  ?   ?       ?      ? 
1 1 1   11   13   11 o   85.332   3.0739  3239.47  232.913  3239.47  232.913   0.0000   0.0000   85.332   3.0739  ?   ?       ?      ? 
1 1 1   11   13   12 o  192.849   5.0814 16525.36  827.938 17270.64  1420.66 16142.05  1018.84  195.787   8.1718  189.911   6.0419 5.875961 10.16283 
1 1 1   11   13   13 o   87.421   2.1761  3400.67  168.913  3424.68  238.161  3376.37  239.602   87.733   3.0572   87.109   3.0977 0.6235733 4.352273 
1 1 1   11   13   14 o  129.427   5.8802  7494.30  675.780   0.0000   0.0000  7494.30  675.780  ?   ?   129.427   5.8802      ?      ? 
1 1 1   11   13   15 o  108.533   3.5498  5260.25  341.146  4756.72  477.395  5785.69  487.674  103.201   5.2097  113.866   4.8234 -10.66442 7.099688 
1 1 1   11   13   16 o   65.458   1.8345  1917.19  105.953  1711.50  152.338  2109.93  147.462   62.029   2.7658   68.887   2.4108 -6.858444 3.669015 
1 1 1   11   13   17 o  103.071   3.2244  4855.96  269.424  4464.96  483.843  5031.70  324.366   99.863   5.4565  106.280   3.4371 -6.417587 6.448846 
1 1 1   11   13   18 o   65.623   2.7459  1925.76  159.276  1866.24  234.666  1976.59  216.885   64.664   4.0870   66.583   3.6685 -1.918350 5.491883 
1 1 1   11   13   19 o   47.428   2.4369  1004.07  101.814  994.671  153.588  1011.44  135.986   47.216   3.6634   47.639   3.2147 -0.4233589 4.873886 
1 1 1   11   13   20 o  103.224   3.5986  4790.72  329.297  4686.31  476.344  4886.29  455.732  102.107   5.2539  104.342   4.9189 -2.234970 7.197122 
1 1 1   11   13   21 o   47.148   2.4762  1018.16  100.449  873.302  156.037  1120.67  131.265   44.168   3.9786   50.127   2.9491 -5.958942 4.952441 
1 1 1   11   13   22 o   42.092   1.8094  769.065   65.904  705.099   82.922  878.756  108.588   39.790   2.3470   44.395   2.7546 -4.604603 3.618881 
1 1 1   11   13   23 o   86.557   2.2472  3360.69  172.046  3198.59  250.722  3504.95  236.520   84.546   3.3397   88.568   3.0075 -4.021881 4.494330 
1 1 1   11   13   24 o   44.707   1.6430  888.564   64.770  913.449   98.123  869.349   86.224   45.250   2.4421   44.164   2.1987 1.085751 3.286079 
1 1 1   11   13   25 o   34.978   1.6495  538.789   49.984  577.434   81.214  515.224   63.418   35.958   2.5436   33.998   2.1008 1.960518 3.298953 
1 1 1   11   13   26 o   31.660   2.0333  451.821   50.168  441.802   97.619  455.417   58.481   31.358   3.5059   31.962   2.0606 -0.6037331 4.066662 
1 1 1   11   13   27 o   39.322   1.6202  681.634   56.038  753.053   86.761  630.513   73.404   41.058   2.3798   37.586   2.1994 3.472004 3.240489 
1 1 1   11   13   28 o   96.915   2.4614  4239.02  211.070  4106.15  308.833  4355.49  289.135   95.420   3.6450   98.409   3.3089 -2.989059 4.922878 
1 1 1   11   13   29 o   69.535   2.4170  2194.39  144.992  2250.38  185.795  2107.16  231.880   70.805   2.9552   68.264   3.8255 2.541603 4.833990 
1 1 1   11   13   30 o   31.083   2.1957  454.358   51.667  397.528  101.710  474.123   59.983   29.592   3.8708   32.574   2.0738 -2.981974 4.391357 
1 1 1   11   13   31 o   41.884   2.4287  769.536   87.887  896.168  145.752  697.188  110.168   44.450   3.6928   39.318   3.1556 5.131527 4.857423 
1 1 1   11   13   32 o   26.690   1.7962  307.546   40.986  364.798   70.099  277.808   50.522   28.477   2.7722   24.903   2.2848 3.574066 3.592413 
1 1 1   11   13   33 o   31.461   1.8258  458.291   48.452  399.278   79.279  493.474   61.214   29.724   3.0037   33.198   2.0766 -3.473324 3.651695 
1 1 1   11   13   34 o   49.133   3.4222  1104.06  149.299   0.0000   0.0000  1104.06  149.299  ?   ?    49.133   3.4222      ?      ? 
1 1 1   11   13   35 o   18.869   3.1106  177.956   50.350  139.073   87.000  197.538   61.740   16.968   5.2439   20.771   3.3475 -3.803358 6.221271 
1 1 1   11   13   36 o   20.960   2.0234  196.109   35.182  211.104   62.959  189.301   42.424   21.444   3.3064   20.476   2.3333 0.9678802 4.046819 
1 1 1   11   13   37 o   50.269   1.8571  1130.26   81.215  1235.83  130.733  1063.91  103.639   52.059   2.8282   48.478   2.4076 3.580158 3.714203 
1 1 1   11   14    0 o  378.938   16.291 65621.70  5458.35   0.0000   0.0000 65621.70  5458.35  378.938   16.291  378.938   16.291 -0.000000 0.000000 
1 1 1   11   14    1 o  149.912   4.0039  9874.30  508.271 10566.88  872.935  9519.07  625.174  153.706   6.3960  146.119   4.8185 7.586655 8.007884 
1 1 1   11   14    2 o  221.747   5.7769 21750.81  1082.19 23218.29  1866.07 21007.18  1328.38  226.913   9.2616  216.581   6.9074 10.33186 11.55376 
1 1 1   11   14    3 o  139.947   4.1682  8997.49  478.830  8080.24  835.281  9446.47  584.384  134.300   7.0044  145.593   4.5204 -11.29243 8.336376 
1 1 1   11   14    4 o  284.046   7.1755 35807.52  1718.52 38741.23  2982.53 34349.43  2102.65  291.823   11.510  276.269   8.5714 15.55325 14.35101 
1 1 1   11   14    5 o   55.860   1.7475  1389.76   86.479  1484.39  121.563  1292.80  123.050   57.792   2.3689   53.929   2.5697 3.863415 3.494976 
1 1 1   11   14    6 o   69.921   2.4289  2164.72  140.141  2146.74  169.046  2204.22  250.598   69.487   2.7398   70.355   4.0114 -0.8674393 4.857769 
1 1 1   11   14    7 f   83.876   2.5395  3095.32  181.663  3258.76  306.023  3006.38  225.741   85.539   4.0290   82.213   3.0923 3.326057 5.078935 
1 1 1   11   14    8 o   87.168   3.1761  3398.90  244.731  3535.30  334.971  3242.74  358.423   89.071   4.2353   85.266   4.7340 3.804192 6.352107 
1 1 1   11   14    9 o  103.151   3.0611  4735.06  261.821  4720.59  317.606  4765.76  462.524  102.980   3.4734  103.323   5.0414 -0.3425217 6.122112 
1 1 1   11   14   10 o  152.557   4.1373 10292.07  528.021 10063.72  643.073 10764.60  925.056  150.173   4.8226  154.941   6.7238 -4.768677 8.274502 
1 1 1   11   14   11 o  169.298   4.5513 12810.18  646.831 12738.25  793.713 12952.40  1116.11  168.849   5.2940  169.748   7.4048 -0.8998566 9.102627 
1 1 1   11   14   12 o  136.501   3.6831  8220.49  424.284  8000.11  520.923  8654.81  731.293  133.941   4.3800  139.060   5.9225 -5.119568 7.366159 
1 1 1   11   14   13 o  168.352   5.2765 12756.52  787.095 13614.46  1108.28 11883.41  1118.03  174.151   7.1670  162.553   7.7459 11.59763 10.55297 
1 1 1   11   14   14 o  129.412   4.1270  7491.96  474.194  7406.50  665.252  7580.23  676.101  128.664   5.8230  130.160   5.8499 -1.495667 8.253985 
1 1 1   11   14   15 o  180.014   4.7773 14418.38  717.643 14963.25  1260.67 14157.17  872.873  182.159   7.7941  177.870   5.5267 4.289261 9.554698 
1 1 1   11   14   16 o   97.643   2.8054  4218.71  232.576  4140.38  288.065  4365.36  394.169   96.413   3.3649   98.872   4.4898 -2.459282 5.610744 
1 1 1   11   14   17 o  119.150   5.5240  6364.71  584.437   0.0000   0.0000  6364.71  584.437  ?   ?   119.150   5.5240      ?      ? 
1 1 1   11   14   18 o  169.078   5.2892 12955.51  792.484 14045.49  1132.02 11907.89  1109.80  176.163   7.2369  161.994   7.7154 14.16885 10.57832 
1 1 1   11   14   19 o   97.314   4.9826  4251.38  430.543  4251.38  430.543   0.0000   0.0000   97.314   4.9826  ?   ?       ?      ? 
1 1 1   11   14   20 o  197.491   6.2990 18042.50  1104.03 17734.21  1577.48 18338.48  1545.68  195.685   9.0787  199.298   8.7344 -3.612808 12.59806 
1 1 1   11   14   21 o   96.084   4.6039  4147.10  392.788   0.0000   0.0000  4147.10  392.788  ?   ?    96.084   4.6039      ?      ? 
1 1 1   11   14   22 o  123.013   2.9103  6803.67  317.498  6605.63  456.020  6989.99  442.314  121.232   4.2363  124.794   3.9916 -3.562477 5.820577 
1 1 1   11   14   23 o   54.529   1.7675  1331.34   85.014  1281.07  126.340  1372.94  114.925   53.567   2.6562   55.490   2.3325 -1.922699 3.534926 
1 1 1   11   14   24 o   94.535   2.9932  4101.63  231.117  3845.60  411.199  4219.86  279.431   92.032   5.0319   97.037   3.2430 -5.004951 5.986384 
1 1 1   11   14   25 o   10.452   1.6165   56.871   14.918   23.098   24.729   76.193   18.704   7.8190   2.8037   13.084   1.6100 -5.265093 3.233040 
1 1 1   11   14   26 o   90.518   2.8074  3726.47  216.826  3800.69  273.048  3599.78  356.742   91.968   3.3436   89.069   4.5107 2.899796 5.614818 
1 1 1   11   14   27 o   38.269   1.5065  658.549   50.435  621.973   77.063  685.953   66.705   37.313   2.3259   39.224   1.9152 -1.911221 3.012982 
1 1 1   11   14   28 o   35.268   1.6306  559.750   48.020  543.631   82.907  567.888   58.908   34.844   2.6796   35.691   1.8588 -0.8472748 3.261199 
1 1 1   11   14   29 o   60.917   1.8940  1661.38  101.477  1689.54  155.076  1640.30  134.197   61.326   2.8478   60.508   2.4977 0.8185921 3.787965 
1 1 1   11   14   30 f   14.171   2.5891   84.129   31.701  132.407   56.010   61.374   38.453   16.758   3.8456   11.583   3.4676 5.174550 5.178165 
1 1 1   11   14   31 o   48.613   2.2600  1050.21   82.544  1099.65  172.192  1035.46   94.056   49.128   3.9473   48.098   2.2023 1.030521 4.520074 
1 1 1   11   14   32 o   35.794   2.2930  580.314   55.853  579.741  131.368  580.440   61.709   35.557   4.1608   36.031   1.9288 -0.4735146 4.586097 
1 1 1   11   14   33 o   20.794   2.9058  214.909   51.322  142.786   78.237  269.388   67.997   17.226   4.8882   24.362   3.1434 -7.136101 5.811653 
1 1 1   11   14   34 o   43.061   2.1934  840.955   82.753  817.691  107.953  874.104  128.866   42.426   2.8656   43.695   3.3214 -1.269180 4.386714 
1 1 1   11   14   35 o   36.956   1.8540  612.527   58.461  643.012   98.187  595.784   72.764   37.561   2.9440   36.350   2.2544 1.210606 3.707965 
1 1 1   11   14   36 o   11.968   2.5104   66.198   26.118   64.151   52.830   66.860   30.047   12.055   4.1138   11.881   2.8784 0.1734486 5.020781 
1 1 1   11   15    0 o  138.291   6.2652  8574.26  765.737   0.0000   0.0000  8574.26  765.737  138.291   6.2652  138.291   6.2652 -0.000000 0.000000 
1 1 1   11   15    1 o   88.522   2.7793  3557.00  205.488  3701.10  253.915  3283.48  349.813   91.218   3.1349   85.826   4.5902 5.391983 5.558531 
1 1 1   11   15    2 o  102.093   3.1193  4634.77  264.504  4616.59  321.272  4673.03  466.006  101.849   3.5525  102.336   5.1284 -0.4867325 6.238587 
1 1 1   11   15    3 o  123.861   2.8702  6836.79  315.438  7128.65  445.645  6543.75  446.548  126.521   3.9668  121.202   4.1493 5.318886 5.740408 
1 1 1   11   15    4 o   36.858   2.0510  607.722   61.352  595.292  111.928  613.060   73.353   36.574   3.4465   37.141   2.2242 -0.5675163 4.101910 
1 1 1   11   15    5 o  134.219   3.7566  7986.83  421.629  8217.92  736.583  7874.21  514.203  135.524   6.1210  132.913   4.3569 2.610260 7.513273 
1 1 1   11   15    6 f  119.838   3.4516  6405.32  344.432  6417.92  602.809  6399.21  419.688  119.819   5.6659  119.856   3.9435 -0.3728485E-01 6.903161 
1 1 1   11   15    7 o   93.696   3.3405  3926.22  277.020  4062.11  380.970  3773.76  403.533   95.442   4.4954   91.949   4.9425 3.492210 6.681071 
1 1 1   11   15    8 o  110.566   3.7561  5469.15  368.029  5608.34  508.850  5316.48  532.927  112.068   5.1135  109.064   5.5030 3.004791 7.512104 
1 1 1   11   15    9 o  129.203   2.9731  7441.37  341.084  7448.37  481.306  7434.31  483.433  129.265   4.1933  129.141   4.2159 0.1248627 5.946198 
1 1 1   11   15   10 o  192.160   5.0278 16419.47  810.324 16087.70  990.081 17092.62  1410.27  189.600   5.8809  194.720   8.1565 -5.119629 10.05557 
1 1 1   11   15   11 o  127.015   2.9202  7195.12  328.933  7614.58  465.300  6776.10  465.062  130.732   4.0083  123.298   4.2478 7.434242 5.840462 
1 1 1   11   15   12 o   12.117   1.7931   61.691   18.899   97.759   30.905   40.145   23.886   14.830   2.3469   9.4034   2.7115 5.426477 3.586128 
1 1 1   11   15   13 o   36.413   2.0526  582.771   65.965  515.622   87.961  669.071   99.719   34.044   2.9098   38.781   2.8958 -4.736706 4.105225 
1 1 1   11   15   14 o   15.507   1.5310  106.450   21.005  120.041   30.713   94.507   28.791   16.433   2.1048   14.580   2.2239 1.853191 3.062012 
1 1 1   11   15   15 o   92.082   3.3113  3791.41  270.304  3741.73  392.185  3836.36  373.066   91.489   4.8277   92.676   4.5335 -1.187256 6.622618 
1 1 1   11   15   16 o   36.632   2.3648  596.185   76.171  610.841  116.758  585.326  100.504   37.014   3.5525   36.250   3.1224 0.7638931 4.729628 
1 1 1   11   15   18 o   73.451   2.0078  2443.86  128.423  1933.04  184.263  2926.36  179.083   65.832   3.1522   81.070   2.4878 -15.23786 4.015656 
1 1 1   11   15   19 o   81.180   3.0644  2966.25  219.406  2841.76  325.745  3069.63  296.841   79.563   4.6109   82.797   4.0376 -3.234917 6.128806 
1 1 1   11   15   20 o   68.470   2.9036  2122.48  174.631  1890.84  256.814  2321.70  238.170   64.902   4.4563   72.037   3.7235 -7.134468 5.807108 
1 1 1   11   15   21 o   25.651   2.3162  322.471   37.528  262.857   87.806  335.794   41.510   23.828   4.3087   27.475   1.7015 -3.646700 4.632477 
1 1 1   11   15   22 o  122.368   3.4091  6529.85  358.264  5893.90  444.558  7708.09  605.106  114.362   4.3779  130.374   5.2271 -16.01139 6.818184 
1 1 1   11   15   23 o   57.699   2.5956  1505.05  132.080  1336.01  189.691  1664.13  184.018   54.487   3.9208   60.912   3.4023 -6.425072 5.191172 
1 1 1   11   15   24 o   27.366   2.2299  372.804   45.604  263.539   85.752  415.893   53.851   24.182   3.9936   30.550   1.9852 -6.367502 4.459800 
1 1 1   11   15   25 o   29.312   1.5162  377.573   38.075  255.606   50.611  536.627   57.795   23.922   2.3826   34.701   1.8757 -10.77926 3.032355 
1 1 1   11   15   26 o   53.088   1.7882  1257.70   83.503  1278.24  127.553  1242.30  110.465   53.443   2.6879   52.734   2.3591 0.7083893 3.576355 
1 1 1   11   15   27 o   42.795   1.6709  808.655   61.935  862.092  100.579  776.016   78.606   43.893   2.5806   41.697   2.1231 2.196308 3.341717 
1 1 1   11   15   28 f   77.871   2.5053  2627.42  160.169  3036.84  296.833  2459.25  190.242   81.751   4.0892   73.991   2.8956 7.759407 5.010564 
1 1 1   11   15   29 o   59.047   2.7341  1592.89  140.485  1530.39  219.227  1636.44  182.998   57.917   4.2629   60.178   3.4247 -2.260593 5.468156 
1 1 1   11   15   30 o   55.899   2.7061  1432.43  131.204  1362.41  206.049  1480.18  170.161   54.586   4.2511   57.212   3.3495 -2.625778 5.412134 
1 1 1   11   15   31 o   49.813   2.4486  1192.82   93.426  985.570  177.428  1272.32  109.895   46.350   4.3111   53.276   2.3231 -6.926186 4.897190 
1 1 1   11   15   32 o   39.521   2.2806  751.179   65.280  632.076  134.991  787.535   74.581   37.097   4.0980   41.945   2.0025 -4.847347 4.561128 
1 1 1   11   15   33 o   50.020   2.2037  1158.72   96.164  1306.59  130.682  984.079  142.018   53.704   2.7405   46.336   3.4517 7.367924 4.407345 
1 1 1   11   15   34 o   35.524   2.0439  577.344   61.041  585.820   75.476  561.317  103.784   36.041   2.3585   35.006   3.3389 1.034595 4.087835 
1 1 1   11   15   35 o   5.0983   1.6135 -10.9779   15.309  -1.3449   21.668 -20.5790   21.632   5.6040   2.4109   4.5925   2.1452 1.011544 3.227068 
1 1 1   11   16    0 o  202.169   6.1784 18426.75  1099.59 20516.82  1566.03 16394.27  1544.31  213.698   8.2813  190.641   9.1713 -0.000000 0.000000 
1 1 1   11   16    1 o  148.325   4.1620 10128.94  510.115 10697.47  627.276  9018.74  876.559  154.873   4.5614  141.776   6.9629 13.09697 8.323986 
1 1 1   11   16    2 o  142.624   3.8548  8916.67  466.019  8533.15  573.081  9665.36  800.709  138.307   4.6665  146.942   6.1368 -8.635284 7.709516 
1 1 1   11   16    3 o   44.610   1.6796  885.593   66.445  932.901   93.646  837.629   94.292   45.813   2.3021   43.407   2.4464 2.405556 3.359230 
1 1 1   11   16    4 o  215.993   4.6601 20925.02  892.843 22008.04  1262.77 19842.32  1262.58  221.639   6.4164  210.347   6.7598 11.29185 9.320165 
1 1 1   11   16    5 o   46.369   1.6804  955.782   69.187  952.494   97.674  959.094   98.017   46.289   2.3764   46.449   2.3765 -0.1600952 3.360780 
1 1 1   11   16    6 o   51.478   2.4466  1173.91  111.511  1104.62  150.880  1257.32  165.539   49.814   3.4111   53.142   3.5082 -3.327408 4.893124 
1 1 1   11   16    7 o  175.898   5.5697 13934.66  869.911 13976.13  1230.36 13893.21  1230.12  176.164   7.8656  175.633   7.8878 0.5304718 11.13933 
1 1 1   11   16    8 o   69.693   2.7074  2148.66  166.322  1810.82  226.017  2547.70  245.637   63.749   3.9928   75.638   3.6574 -11.88831 5.414709 
1 1 1   11   16    9 o   7.6065   1.9514   20.957   16.830   20.724   22.028   21.285   26.087   7.4147   2.6475   7.7983   2.8675 -0.3835998 3.902792 
1 1 1   11   16   10 o  177.239   3.9167 14045.01  616.146 13603.14  872.093 14485.40  870.633  174.435   5.6305  180.043   5.4460 -5.608032 7.833304 
1 1 1   11   16   11 o   30.552   2.1723  430.445   56.824  514.122   76.433  327.043   84.965   34.003   2.5315   27.101   3.5308 6.902868 4.344546 
1 1 1   11   16   12 o   84.650   3.0210  3198.27  226.934  3256.46  317.327  3137.35  324.666   85.447   4.1824   83.853   4.3605 1.594055 6.042060 
1 1 1   11   16   13 o   77.529   2.4424  2637.09  160.354  2547.48  197.316  2811.39  275.185   75.655   2.9372   79.402   3.9031 -3.746887 4.884797 
1 1 1   11   16   14 o   58.633   2.2267  1559.36  108.619  1616.60  133.574  1447.63  186.624   60.284   2.4954   56.981   3.6885 3.302803 4.453307 
1 1 1   11   16   15 o   46.358   2.3532  955.991   96.864  955.991   96.864   0.0000   0.0000   46.358   2.3532  ?   ?       ?      ? 
1 1 1   11   16   16 o   34.101   2.0324  501.294   54.035  552.987  108.269  484.147   62.356   35.210   3.4630   32.993   2.1285 2.216270 4.064846 
1 1 1   11   16   17 o  130.329   4.1698  7677.17  480.633  6828.94  672.987  8560.20  686.654  122.871   6.1684  137.787   5.6124 -14.91547 8.339523 
1 1 1   11   16   18 o   56.850   2.0089  1430.85   97.693  1403.93  122.150  1478.63  162.741   56.145   2.4502   57.556   3.1843 -1.411720 4.017885 
1 1 1   11   16   19 f   55.080   2.4855  1349.90  120.304  1400.14  185.291  1313.29  158.179   55.937   3.7305   54.222   3.2854 1.715027 4.970947 
1 1 1   11   16   20 f   57.787   2.2755  1487.91  104.300  1505.16  199.148  1481.39  122.434   57.925   3.8719   57.650   2.3918 0.2751312 4.551075 
1 1 1   11   16   21 o   58.226   2.4244  1574.81  110.766  1397.28  207.629  1645.44  130.957   55.715   4.1969   60.738   2.4282 -5.022541 4.848739 
1 1 1   11   16   22 o   21.260   2.3644  230.137   36.794  158.685   68.354  259.286   43.658   18.398   4.2669   24.122   2.0383 -5.723646 4.728722 
1 1 1   11   16   23 o   34.223   1.6153  543.014   46.613  447.622   74.976  603.113   59.512   31.646   2.6682   36.800   1.8213 -5.153200 3.230510 
1 1 1   11   16   24 o   33.524   1.6406  507.326   47.969  468.674   73.511  535.990   63.304   32.379   2.5568   34.669   2.0564 -2.289185 3.281168 
1 1 1   11   16   25 o   86.791   2.2602  3373.45  173.668  3487.84  257.271  3277.69  235.391   88.111   3.2883   85.471   3.1016 2.640137 4.520321 
1 1 1   11   16   26 o   35.395   2.2718  555.024   58.943  577.404  127.201  548.904   66.516   35.723   4.0102   35.067   2.1362 0.6559601 4.543652 
1 1 1   11   16   27 o   27.436   2.1541  275.719   43.076  458.970  102.675  236.575   47.454   31.872   3.6280   23.001   2.3235 8.871508 4.308291 
1 1 1   11   16   28 o   72.097   2.5011  2404.96  153.995  2580.68  197.371  2131.55  246.199   75.749   2.9344   68.445   4.0510 7.303925 5.002109 
1 1 1   11   16   29 f   50.935   1.7338  1161.70   78.153  1177.91  115.686  1148.10  105.997   51.243   2.5425   50.627   2.3579 0.6160393 3.467599 
1 1 1   11   16   30 o   64.902   1.9519  1874.22  111.787  2082.57  170.088  1715.80  148.318   68.026   2.8159   61.778   2.7038 6.247639 3.903803 
1 1 1   11   16   31 o   47.821   2.5973  1050.16  107.104  1007.13  171.251  1077.80  137.261   46.852   4.1164   48.790   3.1683 -1.938560 5.194560 
1 1 1   11   16   32 o   17.036   3.3431  139.810   49.756  134.291   90.903  142.170   59.452   16.836   5.3823   17.236   3.9669 -0.4000511 6.686197 
1 1 1   11   16   33 o   46.995   2.0117  1004.84   82.300  1014.49  106.743  990.695  129.238   47.380   2.5372   46.610   3.1226 0.7694435 4.023486 
1 1 1   11   16   34 o   26.330   1.8611  313.962   37.381  315.295   75.427  313.528   43.038   26.223   3.2393   26.436   1.8335 -0.2126045 3.722182 
1 1 1   11   16   35 f   42.783   1.8447  826.620   68.379  851.840  110.051  810.761   87.270   43.212   2.8681   42.354   2.3205 0.8584518 3.689319 
1 1 1   11   17    0 f   46.348   2.3031  967.131   93.617  923.198  129.136  1015.79  135.911   45.226   3.2545   47.471   3.2596 -0.000000 0.000000 
1 1 1   11   17    1 o  142.705   3.1969  9084.35  405.088  9052.33  572.936  9116.35  572.826  142.452   4.5295  142.958   4.5126 -0.5053253 6.393771 
1 1 1   11   17    2 o   76.418   2.6323  2708.92  165.915  2931.37  205.295  2290.00  281.722   81.180   2.8480   71.656   4.4277 9.523849 5.264606 
1 1 1   11   17    3 o  107.949   3.1157  5163.44  284.022  5090.40  349.933  5304.44  486.214  106.910   3.6862  108.988   5.0241 -2.078415 6.231398 
1 1 1   11   17    4 f  160.546   3.5532 11515.45  506.103 12056.69  715.744 10974.23  715.731  164.343   4.9048  156.750   5.1423 7.593231 7.106355 
1 1 1   11   17    5 o   47.712   2.1227  998.477   84.082  973.635  101.573  1052.56  149.872   46.799   2.4443   48.626   3.4711 -1.827351 4.245381 
1 1 1   11   17    6 o  198.584   5.2783 17589.29  878.408 17330.36  1073.76 18113.19  1527.33  196.771   6.1456  200.397   8.5833 -3.625854 10.55659 
1 1 1   11   17    7 f   88.040   3.2305  3449.05  252.542   0.0000   0.0000  3449.05  252.542  ?   ?    88.040   3.2305      ?      ? 
1 1 1   11   17    8 o   54.035   2.6227  1307.61  125.112  1205.28  182.116  1399.08  172.172   52.011   3.9434   56.059   3.4588 -4.048653 5.245378 
1 1 1   11   17    9 o  102.319   3.5712  4701.69  322.599  5179.75  450.847  4200.13  461.797  107.718   4.7136   96.920   5.3660 10.79774 7.142301 
1 1 1   11   17   10 o  170.207   5.3244 13058.51  804.655 13179.61  1135.66 12936.42  1140.26  171.016   7.4787  169.397   7.5808 1.619537 10.64889 
1 1 1   11   17   11 o   43.990   1.9625  841.299   73.553  794.899   90.799  929.863  125.443   42.278   2.4187   45.702   3.0912 -3.424202 3.924983 
1 1 1   11   17   12 o   82.528   3.0277  3058.07  220.429  3404.08  308.640  2697.83  314.922   87.351   3.9792   77.705   4.5643 9.646843 6.055305 
1 1 1   11   17   13 o   35.040   1.9616  555.164   57.261  572.574   70.395  521.119   98.443   35.882   2.2095   34.199   3.2418 1.683235 3.923156 
1 1 1   11   17   14 o   67.779   2.7365  2045.35  164.691  2045.35  164.691   0.0000   0.0000   67.779   2.7365  ?   ?       ?      ? 
1 1 1   11   17   15 o   80.966   3.1302  2949.84  223.842  2748.71  326.367  3128.49  307.589   78.304   4.6940   83.627   4.1423 -5.323730 6.260312 
1 1 1   11   17   16 o  104.249   2.5112  4862.89  232.156  4648.68  331.470  5069.14  325.253  101.972   3.6608  106.527   3.4386 -4.555084 5.022478 
1 1 1   11   17   17 o   12.660   2.7441   73.805   32.821   51.033   61.012   83.078   38.934   11.943   4.3863   13.377   3.2986 -1.433964 5.488185 
1 1 1   11   17   18 o   86.396   3.0515  3366.64  231.890  2823.65  326.226  3921.21  329.685   79.248   4.6360   93.545   3.9691 -14.29716 6.103018 
1 1 1   11   17   19 o   22.247   2.3394  230.098   32.593  217.943   80.411  232.488   35.654   21.637   4.3364   22.858   1.7566 -1.221107 4.678720 
1 1 1   11   17   20 o  118.487   3.5490  6415.95  344.420  6205.15  614.610  6512.46  415.851  116.587   5.9370  120.386   3.8902 -3.799423 7.097997 
1 1 1   11   17   21 o   53.953   2.1162  1309.01   94.112  1285.40  166.979  1320.01  113.932   53.513   3.5141   54.392   2.3590 -0.8788338 4.232460 
1 1 1   11   17   22 o   24.290   1.4737  266.497   31.361  297.054   42.791  231.038   46.096   25.824   1.8661   22.756   2.2813 3.068047 2.947331 
1 1 1   11   17   23 o   45.456   2.3171  986.014   78.794  817.297  155.461  1044.34   91.403   42.527   4.1169   48.385   2.1275 -5.857491 4.634109 
1 1 1   11   17   24 o   49.997   2.0286  1121.34   84.613  1115.38  147.218  1124.28  103.398   49.820   3.3279   50.174   2.3209 -0.3536835 4.057267 
1 1 1   11   17   25 o   49.676   2.2057  1062.27   85.732  1207.07  171.745  1014.21   98.941   51.712   3.7403   47.640   2.3389 4.071808 4.411409 
1 1 1   11   17   26 o   21.171   1.5735  200.366   29.486  180.092   41.254  221.540   42.160   20.070   2.3149   22.272   2.1318 -2.201870 3.146961 
1 1 1   11   17   27 o   37.696   2.0021  645.377   66.230  703.231   89.907  576.735   97.932   39.605   2.5566   35.787   3.0819 3.817322 4.004252 
1 1 1   11   17   28 o   79.102   2.1796  2818.87  152.445  2825.41  226.249  2813.43  206.307   79.133   3.2199   79.071   2.9384 0.6208038E-01 4.359126 
1 1 1   11   17   29 o   57.185   1.8324  1466.54   92.716  1489.60  137.438  1447.27  125.600   57.572   2.6885   56.797   2.4905 0.7752075 3.664735 
1 1 1   11   17   30 o   81.051   2.7715  2979.36  184.400  3066.13  332.652  2940.88  221.557   81.455   4.5992   80.646   3.0940 0.8096237 5.543068 
1 1 1   11   17   31 o   52.592   2.8782  1251.65  134.409  1251.65  134.409   0.0000   0.0000   52.592   2.8782  ?   ?       ?      ? 
1 1 1   11   17   32 o   24.916   2.3645  279.980   52.312   0.0000   0.0000  279.980   52.312  ?   ?    24.916   2.3645      ?      ? 
1 1 1   11   17   33 o   38.111   1.7224  631.189   55.474  738.980   97.272  579.234   67.532   40.347   2.7152   35.875   2.1200 4.471741 3.444766 
1 1 1   11   17   34 o   10.178   2.5712   37.808   24.787   52.147   55.652   34.259   27.684   11.463   4.1923   8.8937   2.9782 2.569061 5.142496 
1 1 1   11   18    0 o  204.607   8.9456 18853.80  1618.15   0.0000   0.0000 18853.80  1618.15  204.607   8.9456  204.607   8.9456 -0.000000 0.000000 
1 1 1   11   18    1 o  109.260   2.6129  5321.23  253.093  4975.03  357.803  5667.91  358.053  105.689   3.8127  112.831   3.5738 -7.141708 5.225782 
1 1 1   11   18    2 o   78.663   2.1430  2757.17  149.389  2944.98  210.659  2567.17  211.882   81.368   2.9157   75.958   3.1415 5.409943 4.286024 
1 1 1   11   18    3 o   51.424   2.4906  1175.69  113.725  1175.69  113.725   0.0000   0.0000   51.424   2.4906  ?   ?       ?      ? 
1 1 1   11   18    4 o   36.713   2.3504  599.185   76.622  599.185   76.622   0.0000   0.0000   36.713   2.3504  ?   ?       ?      ? 
1 1 1   11   18    5 o  172.025   4.5235 12967.06  659.459 12308.51  809.609 14265.42  1136.79  165.902   5.4959  178.148   7.1864 -12.24614 9.047068 
1 1 1   11   18    6 o   40.110   1.6655  714.649   59.284  747.603   85.136  683.628   82.601   41.007   2.3381   39.212   2.3724 1.794567 3.330903 
1 1 1   11   18    7 o   57.172   2.2201  1451.23  106.612  1443.46  130.861  1466.57  183.849   56.969   2.5869   57.374   3.6088 -0.4055519 4.440209 
1 1 1   11   18    8 o   93.147   3.2908  3863.80  272.182   0.0000   0.0000  3863.80  272.182  ?   ?    93.147   3.2908      ?      ? 
1 1 1   11   18   10 o  152.438   4.8790 10495.58  658.178 11442.30  929.024  9541.57  932.594  159.464   6.5611  145.413   7.2228 14.05107 9.757930 
1 1 1   11   18   11 o   13.618   1.8061   84.439   20.768   82.549   33.441   85.625   26.498   13.359   2.9021   13.876   2.1506 -0.5170488 3.612107 
1 1 1   11   18   12 o   94.759   3.2951  4018.17  277.182  3891.85  389.309  4148.03  394.736   93.242   4.7022   96.276   4.6175 -3.034035 6.590266 
1 1 1   11   18   13 o  101.080   3.0852  4646.42  259.758  4797.67  319.519  4351.62  446.082  103.692   3.4703   98.468   5.1019 5.224236 6.170301 
1 1 1   11   18   14 o   90.157   4.7825  3650.36  382.862  3650.36  382.862   0.0000   0.0000   90.157   4.7825  ?   ?       ?      ? 
1 1 1   11   18   15 o   76.572   2.9210  2614.86  198.602  2614.86  198.602   0.0000   0.0000   76.572   2.9210  ?   ?       ?      ? 
1 1 1   11   18   16 o   79.990   2.9955  2854.87  212.764  2854.87  212.764   0.0000   0.0000   79.990   2.9955  ?   ?       ?      ? 
1 1 1   11   18   17 o   18.986   1.5581  160.413   26.255  154.076   36.585  167.142   37.700   18.599   2.2153   19.373   2.1917 -0.7732353 3.116203 
1 1 1   11   18   18 f   29.113   1.9876  361.915   41.264  406.923   94.287  351.252   45.892   30.134   3.5237   28.092   1.8398 2.042572 3.975137 
1 1 1   11   18   19 f   80.069   2.8927  3160.88  184.286  2151.55  308.446  3721.18  229.813   68.891   5.0423   91.247   2.8364 -22.35546 5.785339 
1 1 1   11   18   20 o   63.013   2.5438  1773.17  142.327   0.0000   0.0000  1773.17  142.327  ?   ?    63.013   2.5438      ?      ? 
1 1 1   11   18   21 o  126.781   3.7549  7402.64  390.376  7124.22  693.550  7531.75  472.296  124.355   6.2810  129.207   4.1167 -4.851852 7.509855 
1 1 1   11   18   22 f   30.749   2.2736  417.628   46.407  434.767  114.052  414.227   50.802   31.010   4.1420   30.488   1.8766 0.5225983 4.547270 
1 1 1   11   18   23 o   64.106   1.8753  1839.51  106.582  1823.61  154.716  1853.87  147.036   63.827   2.7299   64.384   2.5719 -0.5569191 3.750595 
1 1 1   11   18   24 o   59.678   1.8897  1603.69   99.287  1514.58  147.941  1676.72  133.930   58.123   2.8665   61.233   2.4632 -3.109951 3.779464 
1 1 1   11   18   25 o   64.593   1.9271  1862.21  110.161  1965.72  164.092  1777.28  148.634   66.205   2.7913   62.982   2.6578 3.223595 3.854254 
1 1 1   11   18   26 o   37.787   2.0212  647.725   67.120  701.813   91.313  584.154   98.995   39.559   2.5996   36.015   3.0956 3.543507 4.042317 
1 1 1   11   18   27 o   46.235   1.7739  954.545   71.811  980.953  111.890  936.049   93.642   46.741   2.6959   45.728   2.3063 1.013672 3.547768 
1 1 1   11   18   28 o   16.483   2.2837  109.184   29.558  175.512   58.052   85.972   34.342   19.403   3.4981   13.563   2.9367 5.840539 4.567381 
1 1 1   11   18   29 o   26.737   2.2060  280.846   43.669  405.053   99.442  251.171   48.606   29.808   3.7571   23.665   2.3131 6.142782 4.412044 
1 1 1   11   18   30 o   50.633   2.2853  1171.23  100.105  1196.14  128.773  1133.19  159.139   51.454   2.8185   49.811   3.5981 1.643219 4.570551 
1 1 1   11   18   31 o   18.218   1.6486  150.590   26.405  141.415   39.491  158.009   35.510   17.691   2.5140   18.746   2.1333 -1.054934 3.297183 
1 1 1   11   18   32 f   23.506   2.9045  262.236   52.553  259.541   99.851  263.269   61.807   22.954   5.0373   24.059   2.8932 -1.104649 5.809011 
1 1 1   11   18   33 o   54.722   1.9053  1349.04   91.592  1431.92  141.804  1289.72  119.975   56.081   2.8477   53.363   2.5320 2.718307 3.810542 
1 1 1   11   19    0 o   34.467   2.4949  540.958   74.153  580.774  111.832  509.715   99.061   35.595   3.6244   33.339   3.4294 -0.000000 0.000000 
1 1 1   11   19    1 o   50.426   1.7764  1130.85   79.535  1133.18  113.013  1128.56  111.954   50.477   2.5214   50.375   2.5029 0.1023254 3.552758 
1 1 1   11   19    2 f  153.191   4.4797 10873.19  562.320 11495.58  687.056  9610.36  978.663  160.398   4.8240  145.985   7.5499 14.41357 8.959456 
1 1 1   11   19    3 o   87.393   2.8509  3431.97  206.923  3480.55  252.500  3332.61  361.071   88.413   3.2163   86.372   4.7080 2.041901 5.701746 
1 1 1   11   19    4 o  187.101   4.1067 15709.03  681.040 16805.00  963.933 14616.67  962.341  193.686   5.6049  180.517   6.0038 13.16905 8.213403 
1 1 1   11   19    5 o   89.663   2.6811  3452.34  205.469  3133.72  253.291  4065.47  351.365   83.873   3.4011   95.453   4.1455 -11.58062 5.362164 
1 1 1   11   19    6 o  144.494   3.8442  9009.20  473.197  8222.50  581.164 10556.65  815.079  135.614   4.8262  153.374   5.9850 -17.76016 7.688480 
1 1 1   11   19    7 o   86.931   2.7249  3386.13  198.487  3324.28  341.371  3417.72  243.965   86.259   4.4569   87.602   3.1364 -1.342506 5.449867 
1 1 1   11   19    8 o  105.871   3.6055  5023.50  338.668  5244.85  478.312  4800.98  479.588  108.233   4.9770  103.508   5.2180 4.724228 7.210995 
1 1 1   11   19    9 o   50.363   2.1282  1132.78   90.519  1139.49  112.081  1120.19  153.502   50.604   2.4944   50.122   3.4490 0.4819717 4.256496 
1 1 1   11   19   11 o   52.850   3.2453  1245.83  152.298   0.0000   0.0000  1245.83  152.298  ?   ?    52.850   3.2453      ?      ? 
1 1 1   11   19   12 f   14.009   2.2181  105.491   22.670  117.094   25.196   56.170   51.948   16.228   1.7486   11.791   4.0771 4.436829 4.436254 
1 1 1   11   19   13 o   86.785   2.6733  3290.95  197.045  3115.36  242.411  3632.93  338.294   83.533   3.2682   90.036   4.2315 -6.502495 5.346644 
1 1 1   11   19   14 o   87.437   4.6921  3435.00  364.291  3435.00  364.291   0.0000   0.0000   87.437   4.6921  ?   ?       ?      ? 
1 1 1   11   19   15 o   37.983   2.2737  642.530   76.686  642.530   76.686   0.0000   0.0000   37.983   2.2737  ?   ?       ?      ? 
1 1 1   11   19   16 o   88.779   2.7460  3518.39  205.245  3478.52  252.291  3596.42  352.941   88.187   3.2219   89.370   4.4476 -1.182915 5.491961 
1 1 1   11   19   17 o  100.837   2.8267  4297.46  243.350  3639.70  298.154  5610.01  421.176   90.053   3.7287  111.621   4.2495 -21.56816 5.653427 
1 1 1   11   19   18 o   46.894   1.9723  1004.19   77.950  911.576  129.555  1056.75   97.591   45.108   3.2346   48.680   2.2578 -3.571751 3.944592 
1 1 1   11   19   19 o   97.413   3.4945  4260.63  302.262   0.0000   0.0000  4260.63  302.262  ?   ?    97.413   3.4945      ?      ? 
1 1 1   11   19   20 o   71.955   1.9659  2322.25  125.072  2076.72  176.810  2568.15  176.947   68.109   2.9236   75.801   2.6290 -7.691261 3.931761 
1 1 1   11   19   21 o  113.653   2.6873  5821.08  271.102  5974.19  389.573  5677.32  377.505  115.096   3.8119  112.211   3.7888 2.885529 5.374557 
1 1 1   11   19   22 o   41.961   1.7090  785.624   62.941  794.971   96.876  778.796   82.796   42.157   2.5880   41.766   2.2326 0.3911362 3.417903 
1 1 1   11   19   23 o   30.397   1.5392  412.838   41.463  445.523   58.936  380.807   58.344   31.595   2.1007   29.200   2.2503 2.395947 3.078435 
1 1 1   11   19   24 o   69.451   2.4347  2218.33  144.063  2347.55  183.139  2008.59  233.330   72.326   2.8517   66.576   3.9470 5.750015 4.869361 
1 1 1   11   19   25 o   39.172   1.8616  673.383   63.269  622.846   80.093  757.254  103.181   37.292   2.4188   41.053   2.8305 -3.761204 3.723250 
1 1 1   11   19   26 o  108.645   2.6754  5338.90  257.501  5625.96  380.217  5095.67  349.982  111.293   3.8475  105.997   3.7185 5.296028 5.350723 
1 1 1   11   19   27 o   28.027   1.7950  352.233   42.581  353.538   72.083  351.533   52.772   28.021   2.8970   28.033   2.1201 -0.1136208E-01 3.589936 
1 1 1   11   19   28 o   53.787   2.5890  1313.13  121.823  1338.66  189.923  1295.28  158.793   54.120   3.9521   53.453   3.3456 0.6672211 5.178052 
1 1 1   11   19   29 o   34.482   1.9431  532.745   59.246  578.009   88.874  496.540   79.484   35.781   2.7973   33.183   2.6976 2.597969 3.886166 
1 1 1   11   19   30 o   41.350   2.0059  777.410   73.364  696.991  103.354  859.080  104.155   39.146   2.9734   43.553   2.6932 -4.407604 4.011834 
1 1 1   11   19   31 o   39.714   1.6376  710.052   57.664  726.793   84.216  695.275   79.122   40.142   2.3627   39.286   2.2681 0.8559151 3.275191 
1 1 1   11   19   32 o   34.129   2.1155  533.052   63.818  589.540   90.182  476.388   90.323   35.997   2.8214   32.261   3.1530 3.735291 4.231091 
1 1 1   11   19   33 f   52.059   2.7792  1288.70  124.773  1149.77  194.316  1386.17  162.761   49.270   4.4416   54.849   3.3419 -5.578896 5.558455 
1 1 1   11   20    0 o   96.919   4.9899  4220.30  426.825  4220.30  426.825   0.0000   0.0000   96.919   4.9899   96.919   4.9899 -0.000000 0.000000 
1 1 1   11   20    1 o   56.900   2.2907  1431.59  108.850  1411.11  132.559  1473.99  190.723   56.312   2.6511   57.487   3.7363 -1.175316 4.581318 
1 1 1   11   20    2 o  114.878   3.8666  5916.75  394.056  5584.60  552.592  6260.41  562.087  111.575   5.5777  118.180   5.3564 -6.605728 7.733140 
1 1 1   11   20    3 o  119.099   2.8138  6334.27  297.435  6134.78  421.687  6531.79  419.594  117.220   4.0514  120.977   3.9061 -3.757362 5.627700 
1 1 1   11   20    4 o   72.500   2.0358  2344.21  130.826  2203.97  186.174  2481.02  183.880   70.347   2.9805   74.653   2.7740 -4.306198 4.071624 
1 1 1   11   20    5 o  184.084   5.7942 15427.80  945.219 14296.05  1334.03 16568.80  1339.47  177.141   8.4813  191.027   7.8968 -13.88609 11.58843 
1 1 1   11   20    6 o   92.628   3.2855  3840.59  270.188  3911.31  381.815  3769.66  382.393   93.490   4.5994   91.766   4.6929 1.723457 6.571006 
1 1 1   11   20    7 o   84.977   3.1025  3230.18  234.095  3229.72  330.528  3230.63  331.596   84.972   4.3807   84.982   4.3944 -0.9933472E-02 6.204956 
1 1 1   11   20    8 o   71.118   2.8335  2276.47  177.204  2628.53  250.031  1921.15  251.183   76.720   3.6703   65.516   4.3178 11.20409 5.666946 
1 1 1   11   20    9 o   55.211   2.1769  1356.74  101.560  1350.17  125.504  1369.20  172.866   55.057   2.5672   55.365   3.5163 -0.3083076 4.353733 
1 1 1   11   20   10 o   13.457   2.5168   84.463   29.833   88.256   37.207   77.635   49.923   13.793   3.1119   13.121   3.9563 0.6720657 5.033548 
1 1 1   11   20   12 o   85.565   3.2190  3294.11  244.018  3154.55  352.069  3423.13  338.518   83.778   4.7327   87.351   4.3644 -3.573120 6.437921 
1 1 1   11   20   13 o   30.095   3.6177  405.283   96.674  405.283   96.674   0.0000   0.0000   30.095   3.6177  ?   ?       ?      ? 
1 1 1   11   20   14 o   54.905   2.5260  1344.38  123.149  1344.38  123.149   0.0000   0.0000   54.905   2.5260  ?   ?       ?      ? 
1 1 1   11   20   15 o   54.741   2.3743  1344.97  115.139  1265.09  164.881  1420.99  160.854   53.131   3.4949   56.350   3.2148 -3.219048 4.748587 
1 1 1   11   20   16 o   99.808   2.9584  4407.22  249.350  4235.91  305.677  4747.93  431.077   97.166   3.5429  102.449   4.7387 -5.283501 5.916736 
1 1 1   11   20   17 o   31.055   2.2443  425.397   60.667  400.383   77.482  465.031   97.531   29.915   2.9169   32.195   3.4117 -2.279589 4.488630 
1 1 1   11   20   18 o   82.662   2.6741  3148.20  183.360  2858.06  314.315  3297.87  225.753   79.492   4.4530   85.831   2.9621 -6.338928 5.348235 
1 1 1   11   20   19 o   58.889   1.8119  1553.74   94.499  1441.48  134.705  1662.52  132.603   56.773   2.6721   61.006   2.4479 -4.233341 3.623897 
1 1 1   11   20   20 o   35.970   2.2130  558.143   60.779  625.161  125.973  537.809   69.390   37.232   3.8105   34.709   2.2515 2.522739 4.425929 
1 1 1   11   20   21 o   90.862   2.3660  3693.64  190.370  3998.89  282.058  3438.25  257.995   94.284   3.3691   87.441   3.3229 6.843117 4.732060 
1 1 1   11   20   22 o   47.063   1.5704  992.570   65.386  1050.65   90.568  929.335   94.497   48.520   2.1022   45.606   2.3335 2.914696 3.140780 
1 1 1   11   20   23 o   45.543   2.0740  945.681   82.041  1011.76  107.869  855.003  126.359   47.523   2.5563   43.563   3.2667 3.959984 4.147954 
1 1 1   11   20   24 o   32.570   1.9768  474.919   57.038  432.964   78.379  522.150   83.161   31.039   2.8438   34.100   2.7465 -3.061136 3.953571 
1 1 1   11   20   25 o   96.632   2.5391  4230.01  217.768  4219.65  312.434  4239.80  303.693   96.487   3.6467   96.777   3.5341 -0.2903671 5.078231 
1 1 1   11   20   26 o   32.861   2.1282  477.363   54.695  506.855  107.901  467.165   63.452   33.417   3.6364   32.305   2.2120 1.112190 4.256301 
1 1 1   11   20   27 o   12.339   2.5406   69.076   27.035   68.955   31.287   69.434   53.713   12.126   2.9369   12.551   4.1466 -0.4250755 5.081273 
1 1 1   11   20   28 o   90.558   3.0678  3884.59  233.131  4129.33  292.235  3456.19  386.628   95.226   3.4561   85.890   5.0695 9.336227 6.135541 
1 1 1   11   20   29 o   46.186   2.3166  998.896   91.456  1083.26  117.907  871.479  144.906   48.902   2.7153   43.471   3.7541 5.431805 4.633173 
1 1 1   11   20   30 o   23.935   1.7712  261.874   36.807  242.797   57.211  275.347   48.079   23.134   2.7851   24.737   2.1889 -1.603384 3.542351 
1 1 1   11   20   31 o   15.606   2.8846  124.381   33.122   80.771   88.439  131.496   35.722   14.150   5.2653   17.063   2.3577 -2.913345 5.769109 
1 1 1   11   20   32 o   28.414   2.1969  369.827   55.405  384.105   79.498  356.342   77.259   28.951   3.0925   27.877   3.1212 1.074026 4.393751 
1 1 1   11   21    0 o   5.6126   3.6514  -3.8157   43.852  -3.8157   43.852   0.0000   0.0000   5.6126   3.6514   5.6126   3.6514 -0.000000 0.000000 
1 1 1   11   21    1 o   37.129   1.8290  613.544   59.944  615.912   89.874  611.646   80.452   37.188   2.7217   37.071   2.4441 0.1179123 3.658062 
1 1 1   11   21    2 o   55.594   1.8580  1377.94   91.603  1312.82  130.500  1441.19  128.613   54.292   2.7070   56.895   2.5458 -2.603035 3.716032 
1 1 1   11   21    3 o   87.141   2.2622  3387.12  175.023  3362.66  248.629  3411.15  246.424   86.826   3.2249   87.456   3.1733 -0.6302872 4.524359 
1 1 1   11   21    4 o   25.087   2.2235  281.924   47.041  276.887   79.853  284.601   58.215   24.896   3.6123   25.278   2.5936 -0.3822632 4.446949 
1 1 1   11   21    5 o  158.270   4.4724 11502.61  587.410 10874.55  1017.03 11817.01  719.568  154.400   7.4182  162.139   4.9980 -7.738617 8.944852 
1 1 1   11   21    6 o  104.405   3.6061  4906.60  334.065  5123.68  472.839  4690.27  472.039  106.741   4.9888  102.068   5.2084 4.672768 7.212175 
1 1 1   11   21    7 o   92.707   3.4529  3891.71  282.030  4203.28  386.602  3537.27  412.342   96.789   4.4983   88.625   5.2398 8.164276 6.905851 
1 1 1   11   21    8 o   92.692   3.3285  3869.57  272.813  4271.05  385.809  3468.05  385.824   97.570   4.4532   87.813   4.9482 9.756546 6.656963 
1 1 1   11   21    9 o   98.757   3.1979  4565.99  258.759  4931.10  318.404  3855.87  444.058  105.055   3.4133   92.458   5.4089 12.59708 6.395830 
1 1 1   11   21   10 o  101.015   3.0179  4494.37  258.277  4309.90  317.593  4854.62  443.824   98.152   3.6441  103.878   4.8117 -5.725433 6.035892 
1 1 1   11   21   11 o  105.236   5.1266  5000.95  479.043  5000.95  479.043   0.0000   0.0000  105.236   5.1266  ?   ?       ?      ? 
1 1 1   11   21   13 o   52.300   2.4262  1225.26  112.596  1220.11  156.275  1230.82  162.372   52.194   3.3720   52.406   3.4893 -0.2122879 4.852402 
1 1 1   11   21   14 o   34.458   2.0249  541.644   58.094  564.154   71.610  498.310   99.358   35.570   2.2673   33.345   3.3557 2.225197 4.049860 
1 1 1   11   21   15 o   64.399   2.7899  1881.00  155.257  1361.54  214.748  2449.84  224.725   54.902   4.4051   73.895   3.4249 -18.99334 5.579862 
1 1 1   11   21   16 o   57.977   2.5642  1507.27  131.851  1436.30  181.252  1587.05  192.156   56.534   3.6107   59.420   3.6419 -2.886574 5.128436 
1 1 1   11   21   17 o   51.116   1.9007  1132.06   83.279  1039.27  103.227  1305.05  140.941   48.244   2.4097   53.988   2.9401 -5.743187 3.801396 
1 1 1   11   21   18 o   73.031   2.3839  2280.80  147.764  2030.99  180.147  2794.48  258.322   67.305   3.0144   78.756   3.6940 -11.45102 4.767775 
1 1 1   11   21   19 o   58.204   1.7483  1515.39   90.283  1562.88  126.658  1466.34  128.727   59.142   2.4119   57.267   2.5315 1.874252 3.496522 
1 1 1   11   21   20 o   29.959   2.0051  402.982   41.097  403.379   45.455  401.203   96.178   30.090   1.7013   29.827   3.6315 0.2635174 4.010199 
1 1 1   11   21   21 o   70.386   1.9795  2218.26  123.655  2301.83  178.192  2140.63  171.735   71.663   2.8003   69.109   2.7986 2.554535 3.959037 
1 1 1   11   21   22 o   59.681   2.2877  1644.93  116.335  1770.32  148.769  1447.57  186.645   62.824   2.6669   56.538   3.7178 6.285648 4.575428 
1 1 1   11   21   23 f   79.229   2.1381  2816.56  150.151  3052.84  219.042  2607.12  206.228   82.363   2.9951   76.094   3.0522 6.269356 4.276260 
1 1 1   11   21   24 o   21.564   1.6109  209.909   30.582  231.269   42.193  186.267   44.390   22.744   2.0893   20.384   2.4525 2.359295 3.221795 
1 1 1   11   21   25 o   20.182   2.4321  203.846   36.933  224.587   43.892  153.543   68.354   22.399   2.2068   17.965   4.3348 4.433626 4.864207 
1 1 1   11   21   26 o   43.912   2.5607  878.130   99.526  870.294  146.302  884.880  135.789   43.684   3.7717   44.140   3.4645 -0.4560280 5.121407 
1 1 1   11   21   27 o   40.036   2.1589  705.148   75.502  612.245   96.739  849.928  120.765   36.784   2.9618   43.288   3.1418 -6.504723 4.317833 
1 1 1   11   21   28 o   32.515   2.2178  475.744   64.031   0.0000   0.0000  475.744   64.031  ?   ?    32.515   2.2178      ?      ? 
1 1 1   11   21   29 f   14.894   2.7316  113.899   23.971   67.326   86.880  117.736   24.939   13.572   5.1814   16.216   1.7320 -2.644053 5.463204 
1 1 1   11   21   30 o   8.8876   2.3941   23.670   24.374   17.691   29.060   37.852   44.759   7.6848   2.9802   10.090   3.7476 -2.405489 4.788114 
1 1 1   11   21   31 f   26.877   2.3077  335.751   54.030  263.247   76.369  408.413   76.452   23.836   3.6083   29.917   2.8779 -6.081814 4.615453 
1 1 1   11   22    0 o   10.466   3.5868   69.187   42.643  100.342   58.479   33.809   62.316   12.656   5.2373   8.2757   4.9020 -0.000000 0.000000 
1 1 1   11   22    1 o   38.812   1.6742  666.134   57.494  612.200   77.530  732.036   85.701   37.079   2.3548   40.545   2.3805 -3.465687 3.348392 
1 1 1   11   22    2 o  100.819   5.0075  4573.03  448.278   0.0000   0.0000  4573.03  448.278  ?   ?   100.819   5.0075      ?      ? 
1 1 1   11   22    3 o  157.745   5.0191 11196.79  703.024   0.0000   0.0000 11196.79  703.024  ?   ?   157.745   5.0191      ?      ? 
1 1 1   11   22    4 o   86.590   2.7288  3307.96  199.469  3206.28  244.792  3508.88  344.110   84.738   3.2534   88.442   4.3818 -3.703354 5.457534 
1 1 1   11   22    5 o   29.008   1.9478  318.732   44.383  263.811   50.466  506.233   93.245   24.340   2.3351   33.677   3.1183 -9.337202 3.895643 
1 1 1   11   22    6 o   13.784   2.0427   81.344   22.674   70.595   26.992  107.113   41.792   12.362   2.5438   15.206   3.1967 -2.843966 4.085331 
1 1 1   11   22    7 o  117.553   4.0318  6297.88  416.181  7365.31  589.154  5234.70  587.984  127.757   5.1935  107.350   6.1685 20.40736 8.063676 
1 1 1   11   22    8 o   62.909   2.3216  1793.03  122.424  1843.72  151.332  1697.04  208.260   64.291   2.6509   61.527   3.8120 2.763824 4.643116 
1 1 1   11   22    9 o   35.692   1.9684  572.245   57.240  577.693   68.665  559.836  103.631   36.012   2.1474   35.371   3.2996 0.6409149 3.936782 
1 1 1   11   22   10 o   23.500   2.5761  246.428   53.756  246.428   53.756   0.0000   0.0000   23.500   2.5761  ?   ?       ?      ? 
1 1 1   11   22   11 o  120.007   5.8586  6570.46  624.286  6570.46  624.286   0.0000   0.0000  120.007   5.8586  ?   ?       ?      ? 
1 1 1   11   22   12 o   22.778   1.9993  231.144   40.438  231.144   40.438   0.0000   0.0000   22.778   1.9993  ?   ?       ?      ? 
1 1 1   11   22   13 f   51.135   2.5001  1170.98  113.254  1064.31  156.225  1289.14  164.419   48.675   3.6146   53.596   3.4549 -4.921940 5.000162 
1 1 1   11   22   15 o   82.472   3.1003  3076.14  226.998  3049.64  317.672  3103.79  324.483   82.119   4.3566   82.826   4.4121 -0.7065582 6.200532 
1 1 1   11   22   16 o   55.212   2.1924  1332.48  101.798  1263.77  123.891  1475.28  178.608   53.157   2.6248   57.267   3.5125 -4.110455 4.384849 
1 1 1   11   22   17 f   42.004   2.1308  781.330   74.981  762.261   91.413  820.539  131.084   41.296   2.4930   42.713   3.4563 -1.416969 4.261537 
1 1 1   11   22   18 o  100.187   3.0929  4580.61  258.643  4629.89  317.147  4482.74  446.928  101.383   3.5230   98.992   5.0846 2.391403 6.185807 
1 1 1   11   22   19 o   51.515   2.1119  1124.56   92.342  982.778  112.406  1418.84  161.946   46.848   2.7022   56.183   3.2462 -9.335552 4.223717 
1 1 1   11   22   20 o   33.861   1.5051  512.039   44.743  511.605   59.010  512.627   68.625   33.859   1.9628   33.862   2.2823 -0.3273010E-02 3.010234 
1 1 1   11   22   21 o   39.090   1.8804  727.018   55.635  771.281   64.902  604.363  108.039   41.584   1.7577   36.595   3.3249 4.989532 3.760886 
1 1 1   11   22   22 o   78.118   2.2808  2609.49  139.522  2461.44  160.752  3061.56  280.909   74.122   2.4425   82.114   3.8527 -7.992744 4.561641 
1 1 1   11   22   23 o   51.591   2.3319  1258.71   97.755  1360.73  119.633  1053.72  169.578   55.089   2.4457   48.093   3.9710 6.995850 4.663700 
1 1 1   11   22   24 o   25.457   2.8570  312.124   60.251  216.949   87.995  396.129   82.669   21.296   4.7717   29.617   3.1435 -8.321321 5.714074 
1 1 1   11   22   25 o   13.360   3.1521   83.942   36.790   83.942   36.790   0.0000   0.0000   13.360   3.1521  ?   ?       ?      ? 
1 1 1   11   22   26 o   30.978   1.6447  418.266   44.469  543.672   69.623  331.855   57.793   34.793   2.2536   27.163   2.3962 7.630322 3.289389 
1 1 1   11   22   27 o   52.890   1.8059  1236.31   83.842  1511.75  129.869  1039.48  109.786   57.837   2.5288   47.943   2.5789 9.894611 3.611866 
1 1 1   11   22   28 o   25.153   2.4647  293.308   54.369  313.572   73.185  268.353   81.218   26.209   3.1447   24.096   3.7960 2.113766 4.929412 
1 1 1   11   22   29 o   35.593   1.9373  558.153   59.200  511.752   73.564  643.422   99.725   33.635   2.4631   37.550   2.9909 -3.915096 3.874612 
1 1 1   11   22   30 o   19.883   2.5819  185.854   44.597  203.052   64.238  169.854   61.962   20.971   3.4497   18.795   3.8425 2.176384 5.163844 
1 1 1   11   23    1 o   45.545   2.2248  956.094   83.101  848.342  144.687  1009.14  101.516   43.508   3.7452   47.583   2.4027 -4.075676 4.449672 
1 1 1   11   23    2 o   87.297   2.8863  3507.16  207.699  3182.82  360.339  3668.53  254.169   84.002   4.8310   90.592   3.1597 -6.590271 5.772548 
1 1 1   11   23    3 o   38.324   2.4806  658.057   84.362  678.205  118.652  637.459  119.969   38.924   3.4330   37.723   3.5816 1.201019 4.961169 
1 1 1   11   23    4 o   32.783   2.1906  459.547   61.440  408.278   75.686  558.618  105.211   30.238   2.8189   35.328   3.3539 -5.089928 4.381196 
1 1 1   11   23    5 f   17.843   2.4144  141.167   35.866  122.699   44.823  174.038   59.799   16.283   3.2143   19.403   3.6036 -3.119823 4.828826 
1 1 1   11   23    6 o   76.461   2.5938  2612.00  166.480  2591.00  204.161  2653.69  287.604   76.129   3.0202   76.793   4.2178 -0.6640244 5.187644 
1 1 1   11   23    7 o   31.985   1.7882  459.985   50.387  509.033   69.846  406.760   72.759   33.789   2.3280   30.181   2.7150 3.607609 3.576435 
1 1 1   11   23    8 o   62.061   2.7422  1720.58  151.114  1720.58  151.114   0.0000   0.0000   62.061   2.7422  ?   ?       ?      ? 
1 1 1   11   23    9 o   47.595   2.5030  1011.18  105.780  1011.18  105.780   0.0000   0.0000   47.595   2.5030  ?   ?       ?      ? 
1 1 1   11   23   10 o  100.263   5.0146  4564.12  446.444   0.0000   0.0000  4564.12  446.444  ?   ?   100.263   5.0146      ?      ? 
1 1 1   11   23   11 o   25.137   2.4173  317.961   46.415  378.467   57.874  208.877   77.707   29.129   2.2375   21.144   4.2856 7.985086 4.834563 
1 1 1   11   23   12 o   50.013   2.5185  1122.56  111.745  1059.72  155.318  1189.98  160.891   48.557   3.6023   51.469   3.5205 -2.911819 5.036912 
1 1 1   11   23   13 o   47.646   3.3667  1019.37  142.433  1019.37  142.433   0.0000   0.0000   47.646   3.3667  ?   ?       ?      ? 
1 1 1   11   23   14 o   72.521   2.9332  2382.23  187.713  2057.96  262.539  2721.36  268.492   67.385   4.3878   77.657   3.8937 -10.27227 5.866332 
1 1 1   11   23   15 o   90.446   3.4861  3762.97  276.573  3147.62  394.959  4355.04  387.418   82.907   5.3651   97.986   4.4528 -15.07944 6.972187 
1 1 1   11   23   16 o   44.462   2.3808  873.954   93.181  757.515  122.858  1031.64  142.973   41.035   3.3718   47.889   3.3622 -6.854458 4.761695 
1 1 1   11   23   17 o   54.588   2.2230  1314.24  102.049  1265.60  124.569  1413.51  177.948   53.173   2.6384   56.002   3.5785 -2.829590 4.445979 
1 1 1   11   23   18 o   35.805   2.0319  569.688   61.306  558.158   75.272  592.408  105.662   35.328   2.3995   36.282   3.2798 -0.9536743 4.063852 
1 1 1   11   23   19 o   41.577   2.3967  773.889   88.482  773.889   88.482   0.0000   0.0000   41.577   2.3967  ?   ?       ?      ? 
1 1 1   11   23   20 o   42.554   1.9833  808.775   74.940  808.775   74.940   0.0000   0.0000   42.554   1.9833  ?   ?       ?      ? 
1 1 1   11   23   21 o   37.257   1.9224  577.655   55.028  536.630   62.592  717.289  115.476   34.653   2.0342   39.861   3.2625 -5.207932 3.844735 
1 1 1   11   23   22 o   70.669   2.9988  2286.34  187.944  2233.81  270.477  2335.38  261.345   69.823   4.3626   71.515   4.1156 -1.691956 5.997549 
1 1 1   11   23   23 o   16.759   1.7587  125.395   26.171   0.0000   0.0000  125.395   26.171  ?   ?    16.759   1.7587      ?      ? 
1 1 1   11   23   24 o   61.589   2.4414  1733.73  121.523  1700.14  222.619  1747.99  145.039   60.857   4.1197   62.320   2.6210 -1.462887 4.882802 
1 1 1   11   23   25 o   35.333   1.7104  556.060   53.016  525.325   69.032  600.258   82.781   34.185   2.2742   36.482   2.5554 -2.297585 3.420848 
1 1 1   11   23   26 o   47.713   1.6893  1026.07   71.371  1039.46  105.214  1014.66   97.137   47.975   2.4699   47.451   2.3054 0.5240517 3.378657 
1 1 1   11   23   27 o   58.658   2.2837  1583.40  113.693  1607.51  142.156  1540.59  189.396   59.547   2.6885   57.768   3.6923 1.779461 4.567435 
1 1 1   11   23   28 f   24.338   2.2970  270.906   49.035  218.092   67.281  330.744   71.615   21.756   3.4827   26.920   2.9960 -5.163881 4.594056 
1 1 1   11   23   29 o   14.274   2.4433   84.810   28.558   65.055   33.578  136.457   54.293   11.710   3.1574   16.838   3.7296 -5.128367 4.886633 
1 1 1   11   24    0 o   35.170   3.6651  569.762  111.610   0.0000   0.0000  569.762  111.610   35.170   3.6651   35.170   3.6651 -0.000000 0.000000 
1 1 1   11   24    1 o  128.787   3.7924  7632.04  405.272  7811.55  496.004  7271.48  702.947  131.658   4.2428  125.915   6.2872 5.743652 7.584896 
1 1 1   11   24    2 o   33.500   2.0793  476.182   58.698  426.482   70.997  583.541  104.346   30.906   2.5871   36.093   3.2559 -5.186543 4.158569 
1 1 1   11   24    3 o   75.434   2.5660  2542.04  162.026  2516.70  198.056  2593.33  281.737   75.007   2.9737   75.861   4.1825 -0.8548813 5.131916 
1 1 1   11   24    4 o   67.137   2.6352  2138.86  143.045  2344.26  175.195  1728.08  247.757   72.431   2.7240   61.842   4.5118 10.58876 5.270391 
1 1 1   11   24    5 o   57.166   2.6615  1469.01  135.088  1441.12  190.145  1497.43  191.954   56.615   3.7824   57.718   3.7455 -1.102470 5.323049 
1 1 1   11   24    6 o   70.343   2.9092  2232.94  181.364  2073.52  256.219  2393.03  256.756   67.787   4.2568   72.900   3.9665 -5.113159 5.818380 
1 1 1   11   24    7 o   43.650   2.2908  850.010   88.787  850.010   88.787   0.0000   0.0000   43.650   2.2908  ?   ?       ?      ? 
1 1 1   11   24    8 o   68.934   4.0171  2141.71  245.887  2141.71  245.887   0.0000   0.0000   68.934   4.0171  ?   ?       ?      ? 
1 1 1   11   24    9 o   24.641   2.0144  272.251   41.468  269.923   71.899  273.411   50.762   24.529   3.3010   24.753   2.3095 -0.2233677 4.028763 
1 1 1   11   24   10 o   53.869   2.2026  1270.34   99.960  1208.55  121.949  1396.88  174.507   51.992   2.6415   55.746   3.5254 -3.753487 4.405258 
1 1 1   11   24   11 o   22.356   3.4655  224.731   68.793  224.731   68.793   0.0000   0.0000   22.356   3.4655  ?   ?       ?      ? 
1 1 1   11   24   12 o   38.208   2.1513  651.250   71.973  674.852  112.329  634.812   93.744   38.763   3.2635   37.652   2.8039 1.110954 4.302600 
1 1 1   11   24   13 o   24.566   2.4151  224.633   45.659  119.474   53.862  493.174   86.072   15.961   3.8459   33.172   2.9222 -17.21163 4.830130 
1 1 1   11   24   14 o   29.546   3.1615  392.141   82.940  392.141   82.940   0.0000   0.0000   29.546   3.1615  ?   ?       ?      ? 
1 1 1   11   24   15 o   13.387   2.8654   77.451   33.479   73.557   38.683   89.072   66.825   12.575   3.3881   14.200   4.6219 -1.624854 5.730717 
1 1 1   11   24   16 o   59.439   2.6605  1597.70  140.217  1618.03  193.947  1575.44  202.954   59.867   3.6485   59.011   3.8733 0.8551407 5.321059 
1 1 1   11   24   17 o   52.178   2.3740  1229.24  109.875  1206.46  158.103  1250.53  152.805   51.688   3.4448   52.668   3.2674 -0.9801559 4.747932 
1 1 1   11   24   18 o   17.010   2.5315  129.706   38.235  129.706   38.235   0.0000   0.0000   17.010   2.5315  ?   ?       ?      ? 
1 1 1   11   24   19 o   29.931   2.3114  421.675   54.594  445.482   65.019  364.777  100.518   31.545   2.3212   28.317   3.9978 3.228960 4.622793 
1 1 1   11   24   20 o   41.198   2.0840  726.085   71.752  658.645   86.173  878.544  129.565   38.313   2.5330   44.084   3.3099 -5.771366 4.167981 
1 1 1   11   24   21 o   42.156   2.0044  823.403   69.173  736.411  120.964  865.674   84.320   40.332   3.3777   43.980   2.1592 -3.648724 4.008893 
1 1 1   11   24   22 o   7.0677   1.3566   21.001   9.4601   37.029   14.256   8.3900   12.645   8.9396   1.8567   5.1958   1.9784 3.743813 2.713160 
1 1 1   11   24   23 o   20.688   2.1256  201.816   36.468  172.732   57.731  221.129   47.042   19.194   3.5170   22.183   2.3883 -2.989506 4.251264 
1 1 1   11   24   24 o   41.840   1.6813  799.921   61.498  925.650   85.095  662.461   88.976   45.395   2.1111   38.284   2.6174 7.111267 3.362682 
1 1 1   11   24   25 o   41.306   1.7985  771.924   65.657  762.890   97.321  779.471   88.949   41.047   2.6702   41.566   2.4100 -0.5188103 3.596955 
1 1 1   11   24   26 o   8.7194   2.4416   14.362   19.280   10.399   20.499   44.752   56.767   6.3085   2.4864   11.130   4.2028 -4.821823 4.883242 
1 1 1   11   24   27 o   40.001   1.9679  713.418   66.964  679.715   82.689  777.636  114.142   38.777   2.4015   41.225   3.1182 -2.447773 3.935770 
1 1 1   11   24   28 o   56.989   2.6176  1510.19  132.320  1464.98  189.375  1553.31  184.961   56.085   3.8027   57.893   3.5981 -1.807732 5.235136 
1 1 1   11   25    0 o  136.315   6.4231  8463.76  773.513   0.0000   0.0000  8463.76  773.513  136.315   6.4231  136.315   6.4231 -0.000000 0.000000 
1 1 1   11   25    1 o   63.140   2.7746  1795.97  155.510  1742.35  219.556  1849.96  220.293   62.182   3.9764   64.098   3.8705 -1.916367 5.549139 
1 1 1   11   25    2 o   32.210   2.1782  462.470   57.898  458.591   69.868  470.971  103.441   32.048   2.4553   32.372   3.5986 -0.3241539 4.356441 
1 1 1   11   25    3 o   62.674   2.3660  1748.14  123.905  1720.32  150.968  1805.55  216.878   62.026   2.7411   63.323   3.8572 -1.296913 4.731960 
1 1 1   11   25    4 o   27.351   2.1628  293.277   49.134  210.761   58.618  488.219   90.098   21.691   3.0434   33.011   3.0738 -11.31959 4.325600 
1 1 1   11   25    5 o   74.217   2.9553  2466.54  194.753  2466.54  194.753   0.0000   0.0000   74.217   2.9553  ?   ?       ?      ? 
1 1 1   11   25    6 o   24.286   2.7226  263.844   58.711  263.844   58.711   0.0000   0.0000   24.286   2.7226  ?   ?       ?      ? 
1 1 1   11   25    7 o   20.513   3.0113  191.337   54.055  146.773   72.738  246.306   80.784   17.660   4.5947   23.366   3.8936 -5.706110 6.022539 
1 1 1   11   25    8 o   37.119   2.5545  619.728   84.050  609.544  115.137  631.346  122.980   36.805   3.5231   37.432   3.7000 -0.6267242 5.109047 
1 1 1   11   25    9 o   65.090   2.8046  1913.03  162.042  1844.83  227.811  1982.87  230.535   63.903   4.0149   66.278   3.9173 -2.375122 5.609287 
1 1 1   11   25   10 o   76.162   3.0392  2629.46  205.348  2498.54  289.989  2761.13  290.825   74.223   4.4001   78.101   4.1936 -3.878365 6.078426 
1 1 1   11   25   11 o   46.717   2.0438  919.777   78.654  832.110   93.179  1137.08  146.701   43.143   2.4323   50.290   3.2852 -7.147297 4.087646 
1 1 1   11   25   12 o   29.106   2.1485  358.746   52.218  321.612   62.564  444.005   94.800   26.804   2.6287   31.408   3.3992 -4.603905 4.297046 
1 1 1   11   25   13 o   60.142   2.2809  1571.95  116.222  1456.97  142.085  1804.44  202.038   57.019   2.8064   63.266   3.5965 -6.246861 4.561849 
1 1 1   11   25   14 o   14.537   2.2727  141.090   26.554  167.908   28.767 -13.3421   69.032   19.411   1.6690   9.6617   4.2279 9.749701 4.545392 
1 1 1   11   25   15 o   37.263   3.3896  626.822  112.150  626.822  112.150   0.0000   0.0000   37.263   3.3896  ?   ?       ?      ? 
1 1 1   11   25   16 o   52.190   2.5844  1221.54  119.767  1221.54  119.767   0.0000   0.0000   52.190   2.5844  ?   ?       ?      ? 
1 1 1   11   25   17 o   27.750   2.0050  343.997   49.404  343.997   49.404   0.0000   0.0000   27.750   2.0050  ?   ?       ?      ? 
1 1 1   11   25   18 o   64.779   2.8601  1913.15  164.438  1991.31  234.083  1837.01  231.049   66.109   3.9877   63.450   4.1010 2.659698 5.720130 
1 1 1   11   25   19 o   21.254   2.4619  220.801   30.241  225.566   32.599  191.394   80.981   22.489   1.6324   20.019   4.6454 2.470528 4.923888 
1 1 1   11   25   20 o   79.401   2.6011  2786.27  173.522  2623.43  210.807  3128.44  305.576   76.183   3.1163   82.618   4.1654 -6.434280 5.202131 
1 1 1   11   25   21 o   8.6706   2.3096   26.473   20.591   29.307   22.700   13.309   48.918   8.2250   2.6946   9.1161   3.7518 -0.8910198 4.619157 
1 1 1   11   25   22 o   30.383   1.4704  424.874   35.169  438.462   41.505  390.284   66.223   31.343   1.4914   29.424   2.5347 1.918762 2.940877 
1 1 1   11   25   23 o   38.119   1.7099  655.037   57.518  561.891   79.643  756.581   83.156   35.256   2.5441   40.981   2.2852 -5.725285 3.419724 
1 1 1   11   25   24 o   19.959   1.7554  178.637   30.081  174.947   37.814  184.997   49.642   19.722   2.1594   20.196   2.7682 -0.4744816 3.510825 
1 1 1   11   25   25 f   30.352   2.7165  418.420   73.212  418.420   73.212   0.0000   0.0000   30.352   2.7165  ?   ?       ?      ? 
1 1 1   11   25   26 o   20.602   2.0870  211.154   33.024  159.638   57.550  236.445   40.323   18.272   3.6744   22.932   1.9803 -4.659426 4.174044 
1 1 1   11   26    0 o   63.532   4.0021  1828.62  223.716   0.0000   0.0000  1828.62  223.716   63.532   4.0021   63.532   4.0021 -0.000000 0.000000 
1 1 1   11   26    1 o   40.901   3.5875  753.128  130.292  753.128  130.292   0.0000   0.0000   40.901   3.5875  ?   ?       ?      ? 
1 1 1   11   26    2 o   66.008   2.8710  1976.10  167.213  1720.23  235.954  2234.24  236.999   61.626   4.3120   70.391   3.7918 -8.764618 5.742049 
1 1 1   11   26    3 o   76.633   4.3136  2660.18  293.525  2660.18  293.525   0.0000   0.0000   76.633   4.3136  ?   ?       ?      ? 
1 1 1   11   26    4 o   80.144   3.0677  2881.03  218.310  2881.03  218.310   0.0000   0.0000   80.144   3.0677  ?   ?       ?      ? 
1 1 1   11   26    5 f   24.406   5.1137  259.017  134.527   57.612  188.447  468.322  192.107   17.761   7.3422   31.050   7.1197 -13.28813 10.22734 
1 1 1   11   26    6 o   36.727   2.1223  601.947   69.213  601.947   69.213   0.0000   0.0000   36.727   2.1223  ?   ?       ?      ? 
1 1 1   11   26    7 o  128.098   6.2048  7615.24  705.763   0.0000   0.0000  7615.24  705.763  ?   ?   128.098   6.2048      ?      ? 
1 1 1   11   26    8 o   95.560   4.9705  4173.96  421.754   0.0000   0.0000  4173.96  421.754  ?   ?    95.560   4.9705      ?      ? 
1 1 1   11   26    9 o   44.629   2.3703  863.407   92.158  724.005  117.483  1086.41  148.593   40.126   3.2974   49.132   3.4060 -9.006386 4.740626 
1 1 1   11   26   10 o   9.8283   2.5972   11.002   20.341   3.3928   21.406   81.800   65.293   5.9199   2.4631   13.737   4.5733 -7.816844 5.194451 
1 1 1   11   26   11 f   31.286   2.2124  452.541   51.900  464.116   59.681  416.634  105.116   32.240   2.0847   30.332   3.9029 1.908546 4.424767 
1 1 1   11   26   12 o   31.069   1.8678  433.510   51.404  467.868   72.716  399.187   72.678   32.314   2.5343   29.824   2.7444 2.489399 3.735560 
1 1 1   11   26   13 f   9.1465   2.5063   25.244   20.507   25.845   21.710   20.266   62.462   7.8440   2.6373   10.449   4.2628 -2.605057 5.012645 
1 1 1   11   26   14 o   22.743   2.7866  266.604   48.049  306.250   57.890  178.811   86.146   26.141   2.4941   19.346   4.9841 6.794453 5.573263 
1 1 1   11   26   15 f   53.524   2.6306  1285.65  125.023  1285.65  125.023   0.0000   0.0000   53.524   2.6306  ?   ?       ?      ? 
1 1 1   11   26   16 o   60.270   3.8395  1652.30  205.477  1652.30  205.477   0.0000   0.0000   60.270   3.8395  ?   ?       ?      ? 
1 1 1   11   26   17 o   47.972   1.9993  1054.29   80.743  1099.08  100.717  973.729  135.076   49.534   2.2899   46.409   3.2779 3.125454 3.998508 
1 1 1   11   26   18 o   75.162   2.6899  2613.04  166.313  2681.70  202.228  2469.58  292.338   77.099   2.9540   73.225   4.4962 3.874191 5.379739 
1 1 1   11   26   19 o   8.1953   2.2829   22.563   18.865   28.281   19.818 -32.6450   61.579   7.9770   2.5090   8.4136   3.8146 -0.4366217 4.565804 
1 1 1   11   26   20 o   22.270   2.4689  223.217   38.380  218.594   42.999  241.332   85.117   22.069   2.1943   22.471   4.4234 -0.4022636 4.937738 
1 1 1   11   26   21 o   18.604   2.6655  189.743   29.195  199.817   31.318  122.912   80.667   21.135   1.6688   16.073   5.0630 5.061956 5.330945 
1 1 1   11   26   22 o   12.854   1.9814   83.800   16.793   87.675   18.269   62.691   42.646   14.011   1.4685   11.696   3.6808 2.314332 3.962889 
1 1 1   11   26   23 o   28.072   1.2875  346.008   31.756  294.664   41.635  417.416   49.101   25.633   1.8293   30.511   1.8124 -4.878281 2.575048 
1 1 1   11   26   24 o   15.812   2.1164   92.186   22.514   80.204   24.435  159.521   57.925   13.352   2.0610   18.272   3.6971 -4.919946 4.232737 
1 1 1   11   26   25 o   41.609   2.2527  806.270   81.856  889.619  110.454  704.721  121.917   44.179   2.8157   39.038   3.5172 5.140957 4.505374 
1 1 1   11   27    0 o   56.697   3.8493  1459.07  191.737   0.0000   0.0000  1459.07  191.737   56.697   3.8493   56.697   3.8493 -0.000000 0.000000 
1 1 1   11   27    1 o   36.896   3.5260  613.275  115.516  613.275  115.516   0.0000   0.0000   36.896   3.5260  ?   ?       ?      ? 
1 1 1   11   27    2 o   54.469   3.7379  1338.93  180.785  1338.93  180.785   0.0000   0.0000   54.469   3.7379  ?   ?       ?      ? 
1 1 1   11   27    3 o   61.789   2.7883  1727.05  152.647  1586.15  214.429  1871.83  217.352   59.193   4.0797   64.385   3.8018 -5.191757 5.576532 
1 1 1   11   27    4 o   37.713   2.5406  641.286   84.950  644.429  117.170  637.803  123.341   37.827   3.4885   37.599   3.6944 0.2274399 5.081118 
1 1 1   11   27    5 o   30.385   2.6904  411.255   71.285  313.932   95.358  534.532  107.322   26.327   4.0791   34.442   3.5092 -8.115074 5.380864 
1 1 1   11   27    6 o   45.194   3.7676  923.114  151.192   0.0000   0.0000  923.114  151.192  ?   ?    45.194   3.7676      ?      ? 
1 1 1   11   27    7 o   70.403   2.9765  2253.42  185.888  2129.39  261.609  2379.91  264.180   68.407   4.3069   72.398   4.1095 -3.991096 5.952934 
1 1 1   11   27    8 o   84.012   2.8487  3232.32  199.410  3285.66  244.496  3126.36  344.626   85.397   3.2244   82.627   4.6972 2.770012 5.697439 
1 1 1   11   27    9 o   13.142   1.9588   78.462   22.029   63.510   28.979   98.930   33.906   11.662   2.8277   14.621   2.7114 -2.959628 3.917616 
1 1 1   11   27   10 o   45.679   2.4223  946.676   95.428  959.809  121.840  925.834  153.486   46.189   2.9707   45.169   3.8269 1.020306 4.844619 
1 1 1   11   27   11 o   20.660   3.2314  203.337   57.787  180.053   82.356  225.918   81.104   19.428   4.8016   21.892   4.3256 -2.464527 6.462710 
1 1 1   11   27   12 o   24.851   2.6049  291.822   50.758  304.535   61.216  263.851   90.799   26.049   2.6466   23.652   4.4876 2.397284 5.209895 
1 1 1   11   27   13 o   29.136   2.0621  379.504   53.348  379.504   53.348   0.0000   0.0000   29.136   2.0621  ?   ?       ?      ? 
1 1 1   11   27   14 o   32.298   2.6068  468.429   74.760  468.429   74.760   0.0000   0.0000   32.298   2.6068  ?   ?       ?      ? 
1 1 1   11   27   15 o   18.424   2.8914  168.844   44.388  189.377   53.801  125.069   78.555   20.498   2.9560   16.350   4.9702 4.147560 5.782799 
1 1 1   11   27   16 o   20.563   4.1372  200.153   72.923  200.153   72.923   0.0000   0.0000   20.563   4.1372  ?   ?       ?      ? 
1 1 1   11   27   17 o   32.421   2.3523  503.108   59.085  535.859   69.870  420.898  110.697   34.562   2.2767   30.280   4.1171 4.282364 4.704676 
1 1 1   11   27   18 o   6.2900   1.8912  -7.7160   17.004   18.701   32.780 -17.4408   19.889   8.0978   3.1583   4.4821   2.0813 3.615707 3.782377 
1 1 1   11   27   19 o   11.045   1.8907   56.856   17.922   55.608   22.661   58.941   29.286   10.900   2.4058   11.190   2.9175 -0.2898483 3.781453 
1 1 1   11   27   20 o   30.229   2.2159  415.513   50.246  414.365   57.410  419.272  103.877   30.358   2.1297   30.101   3.8865 0.2573986 4.431779 
1 1 1   11   27   21 o   23.619   2.4663  259.944   35.429  259.910   38.456  260.138   91.108   24.082   1.7984   23.157   4.5931 0.9254951 4.932661 
1 1 1   11   27   22 o   29.132   1.7291  345.345   35.197  323.866   38.658  449.458   85.111   26.899   1.6185   31.365   3.0560 -4.465742 3.458113 
1 1 1   11   27   23 o   20.159   2.1831  188.469   29.026  188.270   32.109  189.359   67.886   20.489   1.7649   19.830   3.9936 0.6589546 4.366210 
1 1 1   11   28    1 o   26.464   3.7578  317.419   88.303   0.0000   0.0000  317.419   88.303  ?   ?    26.464   3.7578      ?      ? 
1 1 1   11   28    2 o   20.477   2.9380  198.803   51.343  211.906   69.365  182.925   76.359   21.319   3.8038   19.636   4.4787 1.682978 5.876039 
1 1 1   11   28    3 f   24.188   2.8914  261.701   59.771  206.740   77.606  341.843   93.713   20.929   4.3193   27.447   3.8451 -6.518774 5.782864 
1 1 1   11   28    4 o   45.326   2.5964  927.233  104.286  854.501  142.972  1009.93  152.449   43.425   3.7079   47.228   3.6353 -3.802898 5.192706 
1 1 1   11   28    5 o   60.853   3.6810  1677.79  198.897   0.0000   0.0000  1677.79  198.897  ?   ?    60.853   3.6810      ?      ? 
1 1 1   11   28    6 o   37.649   2.5928  648.368   85.635  694.885  115.389  591.339  127.766   39.236   3.3120   36.062   3.9901 3.174416 5.185566 
1 1 1   11   28    7 o   64.137   2.8874  1874.26  163.881  1684.93  229.852  2070.02  233.721   60.769   4.2597   67.504   3.8992 -6.734962 5.774880 
1 1 1   11   28    8 o   44.061   2.6457  876.496  102.585  726.080  140.244  1049.59  150.446   39.960   3.9525   48.163   3.5179 -8.202805 5.291341 
1 1 1   11   28    9 o   19.284   2.7935  188.785   33.335  195.854   36.016  146.543   88.046   20.940   1.9370   17.627   5.2404 3.313097 5.586906 
1 1 1   11   28   10 o   22.400   1.6226  230.706   30.859  248.423   39.274  202.115   49.889   23.586   1.8753   21.213   2.6486 2.372805 3.245270 
1 1 1   11   28   11 o   22.112   2.9962  220.368   58.829  220.368   58.829   0.0000   0.0000   22.112   2.9962  ?   ?       ?      ? 
1 1 1   11   28   12 o   51.152   3.6874  1189.06  167.485  1189.06  167.485   0.0000   0.0000   51.152   3.6874  ?   ?       ?      ? 
1 1 1   11   28   13 o   22.358   2.5193  222.249   42.412  213.740   48.852  248.289   85.461   21.813   2.5222   22.902   4.3618 -1.088640 5.038537 
1 1 1   11   28   14 o   15.847   2.7390  119.029   37.459  119.658   47.586  118.004   60.738   15.937   3.4618   15.758   4.2454 0.1791143 5.477950 
1 1 1   11   28   15 f   40.501   2.6183  753.158   93.540  835.685  130.866  666.951  133.751   42.859   3.4387   38.142   3.9492 4.716961 5.236502 
1 1 1   11   28   16 o   17.113   2.6341  154.340   29.329  162.851   31.807  106.008   75.799   19.072   1.8782   15.154   4.9219 3.917613 5.268125 
1 1 1   11   28   17 o   23.213   1.8312  241.436   37.745  241.436   37.745   0.0000   0.0000   23.213   1.8312  ?   ?       ?      ? 
1 1 1   11   28   18 o   53.935   2.7135  1345.58  129.816  1372.76  180.805  1316.65  186.505   54.555   3.7324   53.315   3.9396 1.240387 5.426915 
1 1 1   11   28   19 o   14.417   2.5326  104.817   22.705  108.280   23.955   74.196   71.225   15.549   1.7350   13.285   4.7588 2.263730 5.065198 
1 1 1   11   28   20 o   19.802   1.5262  174.991   25.656  171.156   31.759  182.194   43.527   19.533   1.8311   20.072   2.4422 -0.5392818 3.052445 
1 1 1   11   28   21 o   28.937   2.7558  380.815   70.809  380.815   70.809   0.0000   0.0000   28.937   2.7558  ?   ?       ?      ? 
1 1 1   11   28   22 o   16.814   3.5803  135.452   51.813  135.452   51.813   0.0000   0.0000   16.814   3.5803  ?   ?       ?      ? 
1 1 1   11   29    0 o   37.638   3.6371  652.791  118.948   0.0000   0.0000  652.791  118.948   37.638   3.6371   37.638   3.6371 -0.000000 0.000000 
1 1 1   11   29    1 o   45.276   3.8012  931.331  152.816   0.0000   0.0000  931.331  152.816  ?   ?    45.276   3.8012      ?      ? 
1 1 1   11   29    2 o   34.869   3.8690  552.913  119.790   0.0000   0.0000  552.913  119.790  ?   ?    34.869   3.8690      ?      ? 
1 1 1   11   29    3 o   41.682   3.8105  789.707  141.031   0.0000   0.0000  789.707  141.031  ?   ?    41.682   3.8105      ?      ? 
1 1 1   11   29    4 o   35.686   3.8836  579.544  123.061   0.0000   0.0000  579.544  123.061  ?   ?    35.686   3.8836      ?      ? 
1 1 1   11   29    5 o   38.331   2.6517  672.246   89.579  724.991  122.933  612.533  130.802   40.011   3.4602   36.652   4.0192 3.359383 5.303471 
1 1 1   11   29    6 o   18.340   3.3509  157.239   54.269  140.017   70.246  182.734   85.469   17.157   4.5403   19.522   4.9295 -2.365587 6.701846 
1 1 1   11   29    7 o   44.624   2.6212  901.484  103.651  854.679  141.204  956.170  152.631   43.383   3.6656   45.864   3.7479 -2.480373 5.242429 
1 1 1   11   29    8 o   31.056   2.6590  435.781   72.566  418.989   95.230  459.033  112.060   30.392   3.5288   31.720   3.9786 -1.327963 5.318058 
1 1 1   11   29    9 o   31.916   3.6615  463.318  103.764  463.318  103.764   0.0000   0.0000   31.916   3.6615  ?   ?       ?      ? 
1 1 1   11   29   10 o   12.777   4.4433   68.573   61.741   68.573   61.741   0.0000   0.0000   12.777   4.4433  ?   ?       ?      ? 
1 1 1   11   29   11 o   21.146   2.7595  221.861   42.762  181.935   85.718  235.089   49.340   19.413   4.9557   22.878   2.4288 -3.464684 5.518904 
1 1 1   11   29   12 o   9.5272   2.8246   7.9244   40.827   31.355   49.599 -41.3153   71.901   10.082   3.8980   8.9727   4.0888 1.108985 5.649134 
1 1 1   11   29   13 o   16.518   4.9001  130.470   77.045   0.0000   0.0000  130.470   77.045  ?   ?    16.518   4.9001      ?      ? 
1 1 1   11   29   14 f   41.007   3.7831  774.872  137.748   0.0000   0.0000  774.872  137.748  ?   ?    41.007   3.7831      ?      ? 
1 1 1   11   29   15 o   61.589   2.4163  1773.06  124.612  1850.49  154.835  1630.69  209.948   63.891   2.7293   59.287   3.9881 4.604504 4.832609 
1 1 1   11   29   16 o   16.743   2.5337  107.950   26.123   99.776   27.832  168.443   75.714   14.900   2.1037   18.586   4.6102 -3.686157 5.067499 
1 1 1   11   29   17 o   19.226   2.9346  186.229   46.149  204.109   55.554  146.419   82.896   21.165   2.9560   17.287   5.0705 3.878004 5.869248 
1 1 1   11   29   18 o   42.841   1.9064  824.039   72.519  824.039   72.519   0.0000   0.0000   42.841   1.9064  ?   ?       ?      ? 
1 1 1   11   29   19 o   17.829   4.1023  154.145   63.595  154.145   63.595   0.0000   0.0000   17.829   4.1023  ?   ?       ?      ? 
1 1 1   11   29   20 o   54.258   2.6686  1338.58  128.571  1338.58  128.571   0.0000   0.0000   54.258   2.6686  ?   ?       ?      ? 
1 1 1   11   30    0 o   15.514   6.7358  157.597   95.961   0.0000   0.0000  157.597   95.961   15.514   6.7358   15.514   6.7358 -0.000000 0.000000 
1 1 1   11   30    1 o   79.664   3.2344  2928.33  228.529  3085.49  323.279  2771.35  323.098   81.884   4.4463   77.444   4.6985 4.439308 6.468768 
1 1 1   11   30    2 o   23.292   3.0532  253.334   60.133  237.391   78.401  276.115   93.717   22.459   4.0817   24.124   4.5417 -1.665066 6.106329 
1 1 1   11   30    3 o   55.478   3.9687  1407.01  195.502   0.0000   0.0000  1407.01  195.502  ?   ?    55.478   3.9687      ?      ? 
1 1 1   11   30    4 o   63.626   4.1391  1856.24  233.844   0.0000   0.0000  1856.24  233.844  ?   ?    63.626   4.1391      ?      ? 
1 1 1   11   30    5 o   65.173   2.9277  1947.79  169.385  1894.51  236.966  2003.45  242.214   64.256   4.1533   66.090   4.1274 -1.834961 5.855331 
1 1 1   11   30    6 o   70.693   3.0408  2299.68  190.417  2098.08  266.359  2510.41  272.322   67.438   4.4482   73.949   4.1473 -6.511620 6.081612 
1 1 1   11   30    7 o   14.861   4.1665  104.472   57.199  104.472   57.199   0.0000   0.0000   14.861   4.1665  ?   ?       ?      ? 
1 1 1   11   30    8 o   28.290   3.6910  365.665   92.716  365.665   92.716   0.0000   0.0000   28.290   3.6910  ?   ?       ?      ? 
1 1 1   11   30    9 o   29.890   2.8416  412.808   74.971  426.384  101.794  396.714  110.832   30.496   3.7591   29.284   4.2623 1.212086 5.683164 
1 1 1   11   30   10 o   52.237   2.7789  1257.24  128.814  1197.85  179.333  1320.55  185.148   50.947   3.9642   53.528   3.8954 -2.580738 5.557839 
1 1 1   11   30   11 o   9.7021   2.9231   4.6748   44.196   23.862   54.749 -31.2173   74.880   9.9874   4.0210   9.4168   4.2436 0.5706158 5.846128 
1 1 1   11   30   12 o   27.107   3.0135  343.016   72.434  343.763   99.981  342.192  105.083   27.174   4.1436   27.040   4.3767 0.1344700 6.026976 
1 1 1   11   30   13 f   40.739   2.3410  748.754   83.125  813.855  132.851  706.869  106.561   42.081   3.5554   39.396   3.0462 2.684914 4.681914 
1 1 1   11   30   14 o   10.239   2.7617   22.562   40.362   69.976   51.341 -54.1558   65.307   12.413   4.0517   8.0655   3.7539 4.347386 5.523425 
1 1 1   11   30   15 o   53.490   3.9653  1332.45  188.335   0.0000   0.0000  1332.45  188.335  ?   ?    53.490   3.9653      ?      ? 
1 1 1   11   30   16 o   11.722   4.5827   44.106   69.142   0.0000   0.0000   44.106   69.142  ?   ?    11.722   4.5827      ?      ? 
1 1 1   11   30   17 o   39.618   3.6112  726.826  127.035  726.826  127.035   0.0000   0.0000   39.618   3.6112  ?   ?       ?      ? 
1 1 1   11   31    0 o   8.9684   5.3061   42.852   72.865   0.0000   0.0000   42.852   72.865   8.9684   5.3061   8.9684   5.3061 -0.000000 0.000000 
1 1 1   11   31    1 o   36.836   2.8059  627.527   91.191  549.472  129.093  705.268  128.834   34.453   4.2198   39.219   3.6996 -4.765976 5.611890 
1 1 1   11   31    2 o   50.275   3.9431  1164.53  176.027   0.0000   0.0000  1164.53  176.027  ?   ?    50.275   3.9431      ?      ? 
1 1 1   11   31    3 o   18.881   3.5713  174.084   61.026  172.277   85.064  176.001   87.599   18.788   5.0080   18.975   5.0928 -0.1867809 7.142547 
1 1 1   11   31    4 o   18.719   3.4317  173.617   57.851  196.982   76.783  142.938   87.984   20.213   4.4027   17.226   5.2652 2.987259 6.863378 
1 1 1   11   31    5 o   45.000   3.6061  930.206  144.091  930.206  144.091   0.0000   0.0000   45.000   3.6061  ?   ?       ?      ? 
1 1 1   11   31    7 o   15.697   5.1871  115.006   84.051   0.0000   0.0000  115.006   84.051  ?   ?    15.697   5.1871      ?      ? 
1 1 1   11   31    8 o   32.070   2.8502  478.315   80.930  491.899  111.433  463.151  117.732   32.614   3.8478   31.525   4.2059 1.089745 5.700469 
1 1 1   11   31    9 o   45.874   2.7721  972.823  112.487  863.663  155.991  1091.08  162.360   43.121   4.0740   48.626   3.7603 -5.505054 5.544138 
1 1 1   11   31   10 o   30.330   2.8821  424.997   77.303  377.251  104.994  481.516  114.234   28.455   4.1555   32.205   3.9947 -3.750210 5.764142 
1 1 1   11   31   11 o   22.243   3.0533  237.426   58.677  309.607   84.657  170.688   81.402   25.879   3.6841   18.607   4.8702 7.271910 6.106682 
1 1 1   11   31   12 o   50.674   2.7975  1194.44  125.810  1151.85  174.653  1240.36  181.383   49.737   3.9547   51.611   3.9580 -1.873535 5.595079 
1 1 1   11   31   13 o   10.298   3.0079   4.7927   48.922   54.982   64.358 -63.9019   75.294   12.013   4.4875   8.5819   4.0064 3.431382 6.015720 
1 1 1   11   31   14 o   32.069   2.8223  480.719   80.185  443.354  112.965  518.664  113.837   30.753   4.1369   33.385   3.8402 -2.632008 5.644562 
1 1 1   11   31   15 o   17.792   2.7466  175.537   37.131   98.703   78.106  197.972   42.206   14.648   5.0020   20.935   2.2705 -6.286381 5.493157 
1 1 1   11   32    0 o   6.5877   4.3921 -19.4018   69.809   0.0000   0.0000 -19.4018   69.809   6.5877   4.3921   6.5877   4.3921 -0.000000 0.000000 
1 1 1   11   32    1 o   59.853   4.1493  1667.50  220.518   0.0000   0.0000  1667.50  220.518  ?   ?    59.853   4.1493      ?      ? 
1 1 1   11   32    2 o   15.469   3.6212  111.311   57.933  114.316   81.194  108.195   82.685   15.611   5.0953   15.328   5.1469 0.2837038 7.242414 
1 1 1   11   32    3 o   43.323   3.9453  870.399  151.770  870.399  151.770   0.0000   0.0000   43.323   3.9453  ?   ?       ?      ? 
1 1 1   11   32    4 o   8.8474   3.9681 -24.2642   64.603 -24.2642   64.603   0.0000   0.0000   8.8474   3.9681  ?   ?       ?      ? 
1 1 1   11   32    5 o   44.734   2.8032  931.053  111.234  969.524  156.493  891.769  158.139   45.724   3.8545   43.744   4.0713 1.979507 5.606456 
1 1 1   11   32    6 o   23.753   3.1816  269.808   63.627  254.748   82.018  292.569  100.832   23.046   4.1612   24.460   4.8139 -1.414526 6.363109 
1 1 1   11   32    7 o   14.156   3.3835   73.441   58.999 -21.5851   85.816  158.617   81.247   10.383   4.6209   17.929   4.9437 -7.546491 6.767022 
1 1 1   11   32    8 o   8.8936   4.0565 -38.7527   70.971   0.0000   0.0000 -38.7527   70.971  ?   ?    8.8936   4.0565      ?      ? 
1 1 1   11   32    9 o   25.384   4.8176  314.962  104.616   0.0000   0.0000  314.962  104.616  ?   ?    25.384   4.8176      ?      ? 
1 1 1   11   32   10 o   20.557   4.6740  207.812   83.385  207.812   83.385   0.0000   0.0000   20.557   4.6740  ?   ?       ?      ? 
1 1 1   11   32   11 o   16.537   3.5672  134.496   56.920  142.232   74.009  123.296   89.059   16.996   4.7304   16.079   5.3406 0.9168072 7.134372 
1 1 1   11   33    1 o   22.111   5.0238  242.505   96.392  242.505   96.392   0.0000   0.0000   22.111   5.0238  ?   ?       ?      ? 
1 1 1   11   33    2 f   21.868   5.0146  237.312   95.298  237.312   95.298   0.0000   0.0000   21.868   5.0146  ?   ?       ?      ? 
1 1 1   11   33    3 f   22.256   3.4348  246.477   68.109  326.944   95.218  162.174   97.461   26.439   4.0559   18.072   5.5444 8.367523 6.869549 
1 1 1   11   33    4 o   34.663   2.9080  565.593   88.879  634.733  125.183  495.312  126.212   36.936   3.8169   32.390   4.3884 4.545383 5.816088 
1 1 1   11   33    5 o   26.782   2.5579  333.864   54.194  328.520  102.557  335.934   63.834   26.371   4.3798   27.192   2.6438 -0.8209248 5.115838 
1 1 1   11   33    6 o   23.782   3.4381  279.560   70.053  288.858   96.563  269.229  101.782   24.307   4.6433   23.257   5.0717 1.050196 6.876204 
1 1 1   12    0    0 o  259.050   10.988 30018.27  2517.08 30018.27  2517.08   0.0000   0.0000  259.050   10.988  259.050   10.988 -0.000000 0.000000 
1 1 1   12    0    1 o   93.730   4.4533  3929.63  368.731  3929.63  368.731   0.0000   0.0000   93.730   4.4533   93.730   4.4533 -0.000000 0.000000 
1 1 1   12    0    2 f   15.497   2.3270  118.811   27.967  101.549   37.535  140.357   41.933   13.988   3.4929   17.006   3.0756 -0.000000 0.000000 
1 1 1   12    0    3 o  439.225   11.097 85600.02  4092.33 83072.36  5011.81 90656.87  7088.84  430.482   13.139  447.969   17.886 -0.000000 0.000000 
1 1 1   12    0    4 o  160.816   4.5440 11968.86  596.276 12733.04  730.117 10438.36  1033.26  169.058   4.8729  152.574   7.6711 -0.000000 0.000000 
1 1 1   12    0    5 o  145.580   3.9964  9569.24  482.027  9773.43  590.250  9160.42  835.206  148.103   4.4977  143.057   6.6072 -0.000000 0.000000 
1 1 1   12    0    6 o  131.739   4.1985  7785.84  486.599  6953.87  688.020  8618.47  688.290  124.580   6.2556  138.898   5.6014 -0.000000 0.000000 
1 1 1   12    0    7 o  126.785   5.7014  7190.18  638.899  7190.18  638.899   0.0000   0.0000  126.785   5.7014  126.785   5.7014 -0.000000 0.000000 
1 1 1   12    0    8 o  160.339   7.0215 11507.15  995.298 11507.15  995.298   0.0000   0.0000  160.339   7.0215  160.339   7.0215 -0.000000 0.000000 
1 1 1   12    0    9 o   62.145   2.4103  1731.13  132.084  1749.31  186.911  1713.00  186.679   62.477   3.3921   61.813   3.4252 -0.000000 0.000000 
1 1 1   12    0   10 o   17.067   1.8252  131.023   24.221  119.158   29.097  157.797   43.708   15.956   2.1663   18.178   2.9380 -0.000000 0.000000 
1 1 1   12    0   12 o  100.738   3.3574  4546.33  298.377  4821.67  422.499  4272.36  421.441  103.828   4.6033   97.648   4.8886 -0.000000 0.000000 
1 1 1   12    0   13 o  138.380   4.3841  8588.17  535.317  8042.56  757.675  9132.01  756.432  133.918   6.4051  142.841   5.9879 -0.000000 0.000000 
1 1 1   12    0   14 o  132.034   5.9271  7808.67  691.699   0.0000   0.0000  7808.67  691.699  132.034   5.9271  132.034   5.9271 -0.000000 0.000000 
1 1 1   12    0   15 o   69.729   2.6218  2182.51  160.998  2052.99  228.627  2309.93  226.754   67.633   3.8352   71.825   3.5757 -0.000000 0.000000 
1 1 1   12    0   16 o  369.139   15.855 62243.45  5175.14 62243.45  5175.14   0.0000   0.0000  369.139   15.855  369.139   15.855 -0.000000 0.000000 
1 1 1   12    0   19 o  137.346   6.1965  8463.04  752.196  8463.04  752.196   0.0000   0.0000  137.346   6.1965  137.346   6.1965 -0.000000 0.000000 
1 1 1   12    0   20 o   48.316   2.2375  1050.27   94.767  1156.22  136.114  950.592  132.022   50.734   3.0466   45.898   3.2778 -0.000000 0.000000 
1 1 1   12    0   21 o  152.170   6.7505 10397.48  908.037   0.0000   0.0000 10397.48  908.037  152.170   6.7505  152.170   6.7505 -0.000000 0.000000 
1 1 1   12    0   22 o  118.567   5.6323  6311.64  589.926  6311.64  589.926   0.0000   0.0000  118.567   5.6323  118.567   5.6323 -0.000000 0.000000 
1 1 1   12    0   23 o  103.199   5.1468  4784.44  468.954  4784.44  468.954   0.0000   0.0000  103.199   5.1468  103.199   5.1468 -0.000000 0.000000 
1 1 1   12    0   24 o   52.301   2.5144  1242.18  114.005  1179.09  172.936  1290.67  151.613   51.025   3.8681   53.576   3.2135 -0.000000 0.000000 
1 1 1   12    0   25 o   18.138   2.6354  164.051   37.273  159.603   55.152  167.792   50.571   17.723   4.0193   18.552   3.4097 -0.000000 0.000000 
1 1 1   12    0   26 o  118.724   3.9432  6305.93  414.657  6305.93  414.657   0.0000   0.0000  118.724   3.9432  118.724   3.9432 -0.000000 0.000000 
1 1 1   12    0   27 o   61.050   2.1816  1623.41  114.688  1464.54  144.344  1895.43  188.881   57.136   2.8615   64.963   3.2937 -0.000000 0.000000 
1 1 1   12    0   28 o   90.306   3.2435  3650.85  259.323  3650.85  259.323   0.0000   0.0000   90.306   3.2435   90.306   3.2435 -0.000000 0.000000 
1 1 1   12    0   29 o   88.272   3.2915  3491.34  257.176  3491.34  257.176   0.0000   0.0000   88.272   3.2915   88.272   3.2915 -0.000000 0.000000 
1 1 1   12    0   30 o   54.724   2.1235  1342.51   99.287  1326.31  125.494  1369.60  162.341   54.371   2.6131   55.077   3.3478 -0.000000 0.000000 
1 1 1   12    0   31 o   26.250   1.9341  308.012   42.940  278.252   54.181  358.274   70.413   24.605   2.5421   27.895   2.9157 -0.000000 0.000000 
1 1 1   12    0   32 o   4.9394   2.2828  -4.5219   24.727 -10.0879   35.944   0.4788   34.070   4.7821   3.1766   5.0968   3.2793 -0.000000 0.000000 
1 1 1   12    0   33 o   35.958   2.1284  583.614   64.300  612.166  107.528  567.722   80.223   36.522   3.3825   35.393   2.5843 -0.000000 0.000000 
1 1 1   12    0   34 o   45.139   2.0327  916.242   77.754  902.265   97.432  940.754  129.029   44.770   2.4680   45.507   3.2306 -0.000000 0.000000 
1 1 1   12    0   35 o   7.2037   2.2965   32.116   14.286   32.134   31.481   32.111   16.032   7.0432   3.7375   7.3643   2.6696 -0.000000 0.000000 
1 1 1   12    0   36 o   15.781   2.7719  131.194   32.848  134.053   42.077  126.733   52.560   16.436   3.2419   15.126   4.4970 -0.000000 0.000000 
1 1 1   12    0   37 o   20.364   2.3966  199.530   38.482  194.414   48.839  207.907   62.496   20.233   2.8890   20.495   3.8247 -0.000000 0.000000 
1 1 1   12    0   38 o   10.241   4.0525   65.227   35.486   65.227   35.486   0.0000   0.0000   10.241   4.0525   10.241   4.0525 -0.000000 0.000000 
1 1 1   12    0   39 o   6.9823   2.7165   23.269   24.068   8.8142   29.542   51.806   41.509   5.1911   3.2175   8.7734   4.3777 -0.000000 0.000000 
1 1 1   12    1    0 o  480.169   14.214 103394.00  6048.45 103394.00  6048.45   0.0000   0.0000  480.169   14.214  480.169   14.214 -0.000000 0.000000 
1 1 1   12    1    1 o  247.193   6.5851 27805.47  1348.72 28768.03  1651.77 25879.88  2336.25  254.038   7.3226  240.349   10.947 13.68831 13.17023 
1 1 1   12    1    2 o  196.112   5.1168 17121.61  840.487 17215.73  1455.63 17074.53  1029.43  196.384   8.3476  195.841   5.9198 0.5433350 10.23357 
1 1 1   12    1    3 o  199.417   5.1680 18332.88  778.002 16583.71  1555.97 18915.98  898.366  192.622   9.0972  206.211   4.9063 -13.58908 10.33594 
1 1 1   12    1    4 o  347.705   6.6810 54248.81  2017.24 53229.04  3189.87 54928.43  2604.07  344.694   10.422  350.716   8.3620 -6.021698 13.36200 
1 1 1   12    1    5 o   50.806   1.9927  1213.25   82.147  1336.81  100.958  971.185  141.309   54.863   2.0724   46.748   3.4043 8.114967 3.985461 
1 1 1   12    1    6 o  280.112   5.8904 35042.45  1465.06 35337.16  2072.27 34747.93  2071.54  281.297   8.2965  278.928   8.3640 2.368408 11.78089 
1 1 1   12    1    7 f  134.989   3.0031  8124.28  358.606  7320.72  507.461  8925.84  506.831  128.293   4.4546  141.685   4.0286 -13.39159 6.006123 
1 1 1   12    1    8 o  296.783   7.5287 39028.14  1881.31 41189.94  3258.78 37947.49  2304.04  302.366   12.138  291.200   8.9107 11.16595 15.05738 
1 1 1   12    1    9 o  219.784   5.6518 21398.77  1044.23 20993.28  1279.01 22209.41  1808.41  216.927   6.6401  222.641   9.1476 -5.713776 11.30351 
1 1 1   12    1   10 o  211.820   4.1015 19960.16  756.425 20185.25  1196.28 19810.20  976.398  212.735   6.3330  210.906   5.2138 1.829315 8.203057 
1 1 1   12    1   11 o  140.961   4.3963  8842.53  550.269   0.0000   0.0000  8842.53  550.269  ?   ?   140.961   4.3963      ?      ? 
1 1 1   12    1   12 o  150.037   3.9483  9896.06  499.330  9595.46  611.709 10496.35  864.420  146.773   4.6937  153.301   6.3503 -6.528061 7.896651 
1 1 1   12    1   13 o  132.639   3.5922  7815.44  399.670  7759.37  489.714  7927.26  691.627  132.017   4.1776  133.260   5.8450 -1.243164 7.184464 
1 1 1   12    1   14 o  140.491   4.4117  8821.73  550.180  8591.93  779.517  9049.83  776.636  138.654   6.3315  142.328   6.1453 -3.673935 8.823413 
1 1 1   12    1   15 o  211.146   6.4619 20104.57  1210.26 19097.45  1713.75 21106.57  1709.39  205.784   9.3789  216.508   8.8916 -10.72415 12.92380 
1 1 1   12    1   16 o  168.879   5.2383 12803.93  784.513 12093.52  1111.12 13510.13  1107.83  164.153   7.6230  173.605   7.1866 -9.452042 10.47653 
1 1 1   12    1   17 o   72.351   3.7538  2330.73  241.160   0.0000   0.0000  2330.73  241.160  ?   ?    72.351   3.7538      ?      ? 
1 1 1   12    1   18 o   65.101   2.1641  1895.16  117.784  1856.61  203.433  1914.59  144.460   64.578   3.5478   65.625   2.4791 -1.047005 4.328109 
1 1 1   12    1   19 o   87.792   4.3037  3436.59  335.494   0.0000   0.0000  3436.59  335.494  ?   ?    87.792   4.3037      ?      ? 
1 1 1   12    1   20 o   26.482   1.4206  311.582   33.389  324.618   47.536  298.888   46.910   27.029   1.9807   25.935   2.0370 1.093945 2.841217 
1 1 1   12    1   21 o  147.552   4.6205  9768.35  605.213 10026.51  856.158  9510.50  855.642  149.521   6.4486  145.583   6.6190 3.937546 9.241013 
1 1 1   12    1   22 o  149.581   4.7481  9998.13  630.640   0.0000   0.0000  9998.13  630.640  ?   ?   149.581   4.7481      ?      ? 
1 1 1   12    1   23 o  101.214   2.2349  4566.37  196.405  4576.75  252.760  4550.56  312.028  101.396   2.8074  101.033   3.4781 0.3626862 4.469774 
1 1 1   12    1   24 o  121.473   3.9725  6592.98  428.478  6592.98  428.478   0.0000   0.0000  121.473   3.9725  ?   ?       ?      ? 
1 1 1   12    1   25 o  131.752   2.7413  7736.52  315.443  7936.04  495.543  7600.60  409.015  133.088   4.1933  130.417   3.5320 2.670364 5.482602 
1 1 1   12    1   26 o   43.789   1.3067  852.983   50.807  850.995   72.119  854.942   71.588   43.738   1.8570   43.840   1.8390 -0.1021423 2.613457 
1 1 1   12    1   27 o   93.461   1.9503  3899.89  161.848  3882.87  229.368  3916.76  228.410   93.255   2.7700   93.666   2.7463 -0.4105911 3.900625 
1 1 1   12    1   28 o   33.571   1.6370  503.297   48.736  481.323   69.573  524.468   68.290   32.846   2.3855   34.296   2.2425 -1.450218 3.273990 
1 1 1   12    1   29 o   48.198   1.5422  1038.26   63.899  1026.78  104.049  1045.21   80.966   47.956   2.4435   48.440   1.8824 -0.4835777 3.084497 
1 1 1   12    1   30 o   77.657   1.6985  2694.27  117.056  2687.84  168.309  2700.30  162.907   77.559   2.4439   77.756   2.3595 -0.1964035 3.397067 
1 1 1   12    1   31 o   87.080   2.2611  3406.40  174.814  3419.97  249.091  3393.23  245.399   87.245   3.2154   86.915   3.1798 0.3303375 4.522106 
1 1 1   12    1   32 o   62.285   1.8473  1737.58  102.116  1698.68  145.575  1775.27  143.281   61.588   2.6620   62.982   2.5621 -1.393250 3.694608 
1 1 1   12    1   33 o   55.913   1.6109  1398.45   78.526  1396.98  101.823  1400.60  123.355   55.918   2.0507   55.908   2.4848 0.9685516E-02 3.221767 
1 1 1   12    1   34 o   41.117   1.3540  752.937   49.345  818.231   71.746  694.327   67.975   42.807   1.8875   39.427   1.9416 3.380676 2.707902 
1 1 1   12    1   35 o   47.329   1.5676  980.933   64.194  1099.81  105.498  911.037   80.894   49.521   2.3992   45.137   2.0183 4.383610 3.135273 
1 1 1   12    1   36 o   25.909   1.2802  297.409   28.985  314.526   45.737  285.921   37.470   26.513   1.9427   25.305   1.6676 1.208632 2.560325 
1 1 1   12    1   37 o   8.7198   2.1370   21.400   22.052   57.329   34.410  -3.6400   28.726   11.098   3.2702   6.3421   2.7519 4.755446 4.274040 
1 1 1   12    1   38 o   39.208   2.1735  676.403   69.319  766.374  129.950  640.620   81.952   40.768   3.5898   37.649   2.4514 3.119408 4.346991 
1 1 1   12    1   39 o   11.142   2.0398   58.115   18.051   55.979   38.068   58.734   20.503   11.044   3.4780   11.241   2.1322 -0.1964293 4.079531 
1 1 1   12    2    1 o   28.865   1.6095  397.489   35.964  432.626   42.747  312.381   66.530   31.213   1.5424   26.517   2.8255 4.695936 3.219095 
1 1 1   12    2    2 o  209.977   4.0331 19498.96  739.008 18964.29  954.221 20300.25  1168.17  206.450   5.2053  213.505   6.1619 -7.054337 8.066253 
1 1 1   12    2    3 o   63.979   2.1402  1935.50  101.472  1606.06  203.565  2044.42  117.051   60.109   3.8140   67.848   1.9429 -7.739132 4.280322 
1 1 1   12    2    4 o   89.157   1.9797  3578.72  152.311  3317.89  241.234  3751.63  196.410   86.412   3.1440   91.903   2.4069 -5.490509 3.959495 
1 1 1   12    2    5 o  160.299   4.0818 11564.35  499.746 11195.82  1000.82 11686.76  576.802  158.464   7.1128  162.135   4.0065 -3.671585 8.163557 
1 1 1   12    2    6 o  229.703   6.8745 23521.76  1402.15   0.0000   0.0000 23521.76  1402.15  ?   ?   229.703   6.8745      ?      ? 
1 1 1   12    2    7 o  148.432   4.5841  9800.96  604.177   0.0000   0.0000  9800.96  604.177  ?   ?   148.432   4.5841      ?      ? 
1 1 1   12    2    8 o  330.132   8.2471 47915.97  2302.16 52798.44  3988.14 45475.98  2819.32  341.838   13.139  318.427   9.9713 23.41132 16.49427 
1 1 1   12    2    9 o   28.744   1.1388  355.603   27.953  407.443   47.715  328.515   34.492   30.289   1.7741   27.199   1.4282 3.089794 2.277545 
1 1 1   12    2   10 o  114.724   2.6008  5853.01  264.871  6025.02  375.399  5682.48  373.773  116.405   3.6319  113.043   3.7237 3.361717 5.201653 
1 1 1   12    2   11 f  212.862   6.4050 20220.13  1210.60   0.0000   0.0000 20220.13  1210.60  ?   ?   212.862   6.4050      ?      ? 
1 1 1   12    2   12 o  204.546   6.2834 18874.77  1134.12 16481.62  1604.05 21266.96  1603.72  191.372   9.4396  217.720   8.2956 -26.34778 12.56673 
1 1 1   12    2   13 o  114.288   3.6662  5811.55  372.052   0.0000   0.0000  5811.55  372.052  ?   ?   114.288   3.6662      ?      ? 
1 1 1   12    2   14 o  101.991   2.8515  4571.06  244.856  4817.16  424.359  4448.23  299.796  103.981   4.5961  100.001   3.3763 3.980225 5.702962 
1 1 1   12    2   15 o   81.308   2.5325  3009.18  170.255  2752.15  294.794  3137.81  208.553   78.606   4.2235   84.009   2.7958 -5.403206 5.065049 
1 1 1   12    2   16 o   92.639   3.1216  3817.12  256.779   0.0000   0.0000  3817.12  256.779  ?   ?    92.639   3.1216      ?      ? 
1 1 1   12    2   17 o  298.273   12.892 40857.48  3414.55   0.0000   0.0000 40857.48  3414.55  ?   ?   298.273   12.892      ?      ? 
1 1 1   12    2   18 o  206.601   6.2594 19114.14  1148.28   0.0000   0.0000 19114.14  1148.28  ?   ?   206.601   6.2594      ?      ? 
1 1 1   12    2   19 f  155.803   3.4139 10835.98  472.231 11068.98  668.984 10604.57  666.694  157.480   4.7842  154.126   4.8715 3.353989 6.827891 
1 1 1   12    2   20 o  146.045   4.5757  9559.92  592.822  9074.05  837.248 10048.41  839.510  142.290   6.6267  149.800   6.3114 -7.510071 9.151340 
1 1 1   12    2   21 o   33.279   2.8144  492.677   83.165  492.677   83.165   0.0000   0.0000   33.279   2.8144  ?   ?       ?      ? 
1 1 1   12    2   22 o  172.323   4.5576 13236.42  660.086 13673.20  1141.86 13017.21  808.948  174.120   7.3855  170.526   5.3425 3.593979 9.115234 
1 1 1   12    2   23 o   90.744   2.1447  3705.99  167.744  3838.83  215.138  3499.99  267.897   92.878   2.6087   88.610   3.4049 4.267082 4.289318 
1 1 1   12    2   24 o   78.821   2.4739  2736.24  165.370  2654.48  204.022  2892.83  282.358   77.182   2.9770   80.461   3.9521 -3.278595 4.947900 
1 1 1   12    2   25 f   80.596   2.1383  2897.27  152.915  3049.01  217.967  2750.21  214.581   82.680   2.9690   78.511   3.0780 4.169258 4.276569 
1 1 1   12    2   26 o  142.914   3.8076  9206.62  418.047  9242.89  835.515  9194.50  482.830  142.511   6.6027  143.316   3.7941 -0.8053131 7.615170 
1 1 1   12    2   27 o  126.592   3.7625  7247.02  395.878  7317.10  695.402  7213.42  481.519  126.582   6.1870  126.601   4.2834 -0.1918030E-01 7.525041 
1 1 1   12    2   28 o   29.806   1.5756  394.484   41.613  428.017   61.085  365.447   56.842   30.983   2.2204   28.628   2.2361 2.354946 3.151190 
1 1 1   12    2   29 o   63.373   2.2198  1849.45  105.423  1705.80  213.970  1895.50  121.148   61.541   3.9157   65.206   2.0924 -3.665310 4.439659 
1 1 1   12    2   30 o   31.966   1.4110  460.169   39.138  432.722   61.285  479.072   50.860   31.137   2.2167   32.795   1.7466 -1.658098 2.822059 
1 1 1   12    2   31 o   28.797   1.6717  358.163   38.550  399.487   74.143  342.854   45.129   29.860   2.7964   27.735   1.8325 2.125481 3.343308 
1 1 1   12    2   32 o   28.813   1.7808  370.037   45.561   0.0000   0.0000  370.037   45.561  ?   ?    28.813   1.7808      ?      ? 
1 1 1   12    2   33 o   24.994   1.5914  279.079   35.274  299.497   50.842  260.128   48.979   25.877   2.2127   24.111   2.2878 1.766809 3.182738 
1 1 1   12    2   34 o   82.253   1.9947  3014.78  143.155  3189.14  227.041  2899.72  184.438   84.125   3.0395   80.382   2.5841 3.743004 3.989470 
1 1 1   12    2   35 o   29.687   1.2783  393.971   33.635  401.574   46.458  385.596   48.759   29.994   1.7444   29.379   1.8691 0.6144943 2.556632 
1 1 1   12    2   36 o   10.807   1.9798   51.440   19.137   73.826   30.664   37.159   24.492   12.549   2.8205   9.0654   2.7791 3.484047 3.959623 
1 1 1   12    2   37 o   18.821   2.3186  148.161   29.089  139.344   31.827  192.895   71.689   17.614   2.0350   20.028   4.1668 -2.414402 4.637138 
1 1 1   12    2   38 o   37.323   2.2021  620.901   69.383  587.841   84.819  687.763  120.624   36.005   2.6530   38.641   3.5156 -2.636108 4.404295 
1 1 1   12    2   39 o   20.479   2.1473  200.351   36.604  145.909   53.200  249.296   50.443   17.486   3.5477   23.472   2.4202 -5.986721 4.294616 
1 1 1   12    3    1 o  424.008   8.1842 81164.39  3008.91 82961.38  3884.51 78469.01  4757.45  430.441   10.163  417.575   12.831 12.86520 16.36837 
1 1 1   12    3    2 o  151.251   2.9718 10085.61  392.557  9719.47  506.899 10634.21  620.483  147.868   3.8607  154.634   4.5190 -6.766266 5.943561 
1 1 1   12    3    3 o  183.443   3.5788 14953.85  571.387 15064.17  903.892 14880.42  737.413  183.967   5.5334  182.918   4.5401 1.049210 7.157593 
1 1 1   12    3    4 o  534.261   16.395 132582.91  7762.42 123430.10 10978.69 141732.50 10976.77  514.969   24.010  553.554   22.332 -38.58496 32.78994 
1 1 1   12    3    5 o  127.393   3.4172  7130.98  366.013  7492.92  635.771  6951.55  447.634  129.742   5.5187  125.044   4.0316 4.698936 6.834417 
1 1 1   12    3    6 o  151.764   4.6715 10245.91  629.521   0.0000   0.0000 10245.91  629.521  ?   ?   151.764   4.6715      ?      ? 
1 1 1   12    3    7 o  128.119   5.6976  7310.84  648.178   0.0000   0.0000  7310.84  648.178  ?   ?   128.119   5.6976      ?      ? 
1 1 1   12    3    8 o  209.158   6.2909 19504.47  1168.34   0.0000   0.0000 19504.47  1168.34  ?   ?   209.158   6.2909      ?      ? 
1 1 1   12    3   10 o  145.022   6.3567  9381.51  818.567   0.0000   0.0000  9381.51  818.567  ?   ?   145.022   6.3567      ?      ? 
1 1 1   12    3   11 o   71.791   3.6688  2292.31  233.869   0.0000   0.0000  2292.31  233.869  ?   ?    71.791   3.6688      ?      ? 
1 1 1   12    3   12 o  223.948   5.9507 22760.86  1109.33 23248.63  1359.75 21790.10  1918.28  228.024   6.7157  219.871   9.8256 8.152863 11.90138 
1 1 1   12    3   13 o   76.651   1.9300  2612.33  131.322  2576.06  187.221  2647.46  184.248   76.126   2.7697   77.176   2.6886 -1.050568 3.860082 
1 1 1   12    3   14 o  104.726   2.4416  4885.95  226.676  4593.56  321.987  5173.24  319.168  101.608   3.5688  107.844   3.3330 -6.235687 4.883201 
1 1 1   12    3   15 o   45.258   1.4766  908.917   59.286  963.360   85.433  858.347   82.339   46.564   2.0663   43.952   2.1098 2.611828 2.953125 
1 1 1   12    3   16 o   67.291   2.2284  2018.57  123.923  2001.83  219.543  2026.40  150.126   67.062   3.6869   67.519   2.5040 -0.4569702 4.456807 
1 1 1   12    3   17 f   93.843   4.4589  3926.30  371.547   0.0000   0.0000  3926.30  371.547  ?   ?    93.843   4.4589      ?      ? 
1 1 1   12    3   18 o  172.705   3.4111 13278.64  512.673 13472.03  812.563 13150.74  660.800  173.661   5.2695  171.749   4.3330 1.912643 6.822224 
1 1 1   12    3   19 o   14.067   1.5506   90.993   17.395   85.138   30.672   93.768   21.120   13.606   2.6339   14.528   1.6371 -0.9218740 3.101216 
1 1 1   12    3   20 o   86.338   2.3301  3207.72  156.934  3547.65  314.379  3094.90  181.114   89.238   3.9675   83.438   2.4446 5.800041 4.660171 
1 1 1   12    3   21 o   80.429   2.8353  2877.90  202.487   0.0000   0.0000  2877.90  202.487  ?   ?    80.429   2.8353      ?      ? 
1 1 1   12    3   22 o  195.056   5.1975 17189.54  847.205 17076.64  1467.48 17245.97  1037.58  194.049   8.5168  196.063   5.9599 -2.014069 10.39506 
1 1 1   12    3   23 o  234.152   5.0670 24794.00  1053.15 24101.38  1491.04 25483.52  1487.71  230.823   7.2749  237.481   7.0551 -6.657227 10.13404 
1 1 1   12    3   24 f   41.461   1.3465  769.694   48.610  736.329   75.750  793.054   63.381   40.685   2.0968   42.238   1.6900 -1.552467 2.693070 
1 1 1   12    3   25 o   58.819   3.3905  1545.28  177.077  1545.28  177.077   0.0000   0.0000   58.819   3.3905  ?   ?       ?      ? 
1 1 1   12    3   26 o  106.828   2.3105  5060.59  215.666  5308.79  339.936  4893.39  279.006  108.951   3.5138  104.705   3.0010 4.246071 4.620912 
1 1 1   12    3   27 o   89.830   2.2918  3617.34  182.449  3839.02  256.409  3389.99  259.665   92.649   3.1168   87.011   3.3609 5.638535 4.583663 
1 1 1   12    3   28 o   35.008   1.5287  546.474   47.508  560.241   67.112  532.646   67.260   35.452   2.1319   34.564   2.1915 0.8880272 3.057424 
1 1 1   12    3   29 o   78.306   1.9646  2771.09  131.388  2633.61  214.926  2853.13  166.022   76.656   3.1576   79.957   2.3384 -3.300896 3.929228 
1 1 1   12    3   30 o   51.353   1.3883  1179.14   63.026  1134.21   92.549  1217.99   86.067   50.427   2.0669   52.280   1.8540 -1.853104 2.776637 
1 1 1   12    3   31 f   54.165   1.7410  1309.10   83.627  1367.72  122.066  1257.26  114.800   55.301   2.4859   53.028   2.4381 2.272797 3.481913 
1 1 1   12    3   32 o   48.884   1.4747  1061.98   63.607  1025.83   84.697  1108.75   96.331   47.946   1.9894   49.821   2.1775 -1.875126 2.949484 
1 1 1   12    3   33 o   86.179   2.4843  3261.28  170.121  3145.19  198.596  3581.26  329.721   83.716   2.6716   88.643   4.1891 -4.926208 4.968504 
1 1 1   12    3   34 o   66.675   1.7656  1994.07  103.220  1994.58  135.723  1993.37  158.968   66.739   2.2903   66.611   2.6877 0.1276779 3.531144 
1 1 1   12    3   35 o   40.843   1.3620  751.624   48.386  777.907   63.060  713.997   75.452   41.749   1.7011   39.938   2.1277 1.810844 2.724078 
1 1 1   12    3   36 o   13.918   2.6808   79.205   29.820   67.412   33.859  119.972   62.953   11.978   3.1438   15.857   4.3431 -3.879507 5.361594 
1 1 1   12    3   37 o   34.927   1.9397  519.571   50.306  493.830   56.601  616.360  109.755   33.179   1.9212   36.676   3.3703 -3.497082 3.879404 
1 1 1   12    3   38 o   47.047   1.6054  987.878   66.345  931.530   86.712  1067.44  103.039   45.484   2.1470   48.609   2.3873 -3.124870 3.210713 
1 1 1   12    3   39 o   40.973   2.2685  794.852   75.593  705.737  132.965  837.411   91.887   38.927   3.8468   43.020   2.4055 -4.092823 4.536994 
1 1 1   12    4    0 o   98.807   3.2803  4350.67  287.077  4350.67  287.077   0.0000   0.0000   98.807   3.2803   98.807   3.2803 -0.000000 0.000000 
1 1 1   12    4    1 f  130.199   3.6310  7661.41  392.099  7889.17  479.826  7203.65  680.257  133.211   4.0566  127.187   6.0235 6.024185 7.262076 
1 1 1   12    4    2 o  154.594   4.1518 10676.76  535.895 10536.11  929.694 10746.74  655.807  153.752   6.8098  155.436   4.7516 -1.683411 8.303660 
1 1 1   12    4    3 o  209.503   4.1278 19706.12  748.766 18771.43  1184.38 20328.42  966.395  205.258   6.4984  213.747   5.0918 -8.489136 8.255588 
1 1 1   12    4    4 o  384.374   8.0822 66335.84  2758.17 67459.55  3901.26 65212.84  3900.01  387.665   11.333  381.084   11.526 6.581360 16.16433 
1 1 1   12    4    5 o  261.981   5.5209 30639.24  1284.29 30639.56  1817.08 30638.92  1815.43  261.982   7.8112  261.980   7.8041 0.1464844E-02 11.04171 
1 1 1   12    4    6 o  160.874   4.9349 11517.36  704.941   0.0000   0.0000 11517.36  704.941  ?   ?   160.874   4.9349      ?      ? 
1 1 1   12    4    7 o   61.415   2.3550  1675.54  128.427   0.0000   0.0000  1675.54  128.427  ?   ?    61.415   2.3550      ?      ? 
1 1 1   12    4    8 o  183.632   5.5654 15022.56  907.470   0.0000   0.0000 15022.56  907.470  ?   ?   183.632   5.5654      ?      ? 
1 1 1   12    4    9 o  137.573   3.7938  8505.80  433.481  8215.37  755.412  8648.38  529.298  135.723   6.2682  139.422   4.2755 -3.699310 7.587520 
1 1 1   12    4   10 o  122.639   3.3415  6634.91  342.995  6876.99  599.353  6517.01  418.255  124.234   5.4332  121.045   3.8914 3.189232 6.683059 
1 1 1   12    4   11 o   60.890   1.9124  1646.96  103.397   0.0000   0.0000  1646.96  103.397  ?   ?    60.890   1.9124      ?      ? 
1 1 1   12    4   12 o   65.909   1.9726  1867.88   99.597  2056.54  204.937  1809.55  113.960   67.997   3.3942   63.822   2.0109 4.175755 3.945216 
1 1 1   12    4   13 o  176.460   4.6840 13937.29  692.355 13964.79  849.214 13882.79  1195.67  176.931   5.4054  175.990   7.6513 0.9403076 9.368086 
1 1 1   12    4   14 o  112.136   3.6703  5630.38  363.471  4969.63  514.904  6286.64  513.153  105.522   5.4954  118.751   4.8666 -13.22866 7.340512 
1 1 1   12    4   15 o  106.235   3.1258  5118.34  273.487  4784.65  479.888  5278.84  332.825  103.549   5.2192  108.921   3.4413 -5.371964 6.251620 
1 1 1   12    4   16 o  156.167   4.3060 11039.14  557.061 10526.28  971.701 11290.21  679.876  153.223   7.1421  159.111   4.8122 -5.888504 8.612004 
1 1 1   12    4   17 o  113.371   2.9799  5717.40  299.979   0.0000   0.0000  5717.40  299.979  ?   ?   113.371   2.9799      ?      ? 
1 1 1   12    4   18 o  151.457   4.0862 10286.40  518.492 10338.61  636.590 10183.51  893.662  152.219   4.7098  150.694   6.6787 1.524979 8.172366 
1 1 1   12    4   19 o   54.180   1.9065  1273.62   86.876  1403.24  152.345  1211.15  105.758   56.161   3.0550   52.200   2.2817 3.961220 3.813010 
1 1 1   12    4   20 o  265.875   8.0101 31837.37  1891.04   0.0000   0.0000 31837.37  1891.04  ?   ?   265.875   8.0101      ?      ? 
1 1 1   12    4   21 o  193.310   5.1827 16829.02  838.160 16832.61  1451.44 16827.21  1026.64  192.862   8.4755  193.758   5.9672 -0.8965302 10.36543 
1 1 1   12    4   22 o  137.879   3.7710  8493.33  436.987  8450.91  536.937  8576.54  752.035  137.561   4.3958  138.198   6.1285 -0.6365051 7.541994 
1 1 1   12    4   23 o   11.595   1.1288   60.966   11.075   55.518   18.282   64.125   13.921   11.176   1.8423   12.014   1.3049 -0.8388119 2.257634 
1 1 1   12    4   24 o   72.118   1.5626  2311.11   99.693  2598.94  144.040  2046.46  138.120   76.428   2.1225   67.807   2.2940 8.620499 3.125285 
1 1 1   12    4   25 o   81.752   2.9703  3520.99  170.603  4033.59  199.114  2105.62  330.862   95.176   2.3561   68.328   5.4533 26.84764 5.940515 
1 1 1   12    4   26 f   85.606   3.0320  3291.30  230.455  3236.11  324.791  3347.26  327.047   84.878   4.3094   86.334   4.2662 -1.455399 6.063993 
1 1 1   12    4   27 o   58.675   2.4893  1535.83  129.691  1535.83  129.691   0.0000   0.0000   58.675   2.4893  ?   ?       ?      ? 
1 1 1   12    4   28 o  101.708   2.5334  4656.86  228.169  4442.50  330.092  4853.00  315.744   99.410   3.7396  104.007   3.4189 -4.597252 5.066882 
1 1 1   12    4   29 o   87.481   2.9667  3537.48  207.930  3259.29  380.391  3656.03  248.310   84.636   5.0616   90.327   3.0959 -5.691338 5.933378 
1 1 1   12    4   30 o   37.550   2.2405  671.630   64.157  554.998  122.983  715.240   75.201   35.060   3.9505   40.040   2.1152 -4.980087 4.481091 
1 1 1   12    4   31 o   47.199   1.9633  949.118   80.091  787.952  100.256  1233.38  133.149   41.947   2.6917   52.452   2.8589 -10.50492 3.926622 
1 1 1   12    4   32 o   77.740   1.9264  2705.38  130.990  2682.58  170.806  2737.94  204.108   77.408   2.4850   78.072   2.9443 -0.6639938 3.852789 
1 1 1   12    4   33 o   33.405   1.7800  497.806   49.403  493.440   59.970  507.025   87.145   33.234   2.0322   33.576   2.9229 -0.3426056 3.559995 
1 1 1   12    4   34 o   83.971   2.5249  3196.00  166.830  3194.91  195.277  3198.93  320.989   84.353   2.6071   83.589   4.3247 0.7640915 5.049749 
1 1 1   12    4   35 o   17.750   1.9018  144.659   28.865  172.095   41.055  117.839   40.591   19.586   2.3606   15.913   2.9824 3.673759 3.803577 
1 1 1   12    4   36 o   47.958   2.0488  1026.59   77.125  1010.88   89.800  1070.73  150.566   47.474   2.1303   48.442   3.5004 -0.9682465 4.097676 
1 1 1   12    4   37 f   31.950   1.5105  461.182   41.322  467.441   52.179  450.654   67.670   32.298   1.8195   31.602   2.4116 0.6955395 3.020939 
1 1 1   12    4   38 o   53.820   1.6410  1303.67   78.019  1270.64  104.606  1345.07  117.124   53.092   2.2189   54.548   2.4181 -1.455650 3.281916 
1 1 1   12    4   39 o   33.620   2.4807  519.901   73.672  548.021  110.999  497.759   98.494   34.379   3.6361   32.861   3.3755 1.517868 4.961421 
1 1 1   12    5    0 o  191.807   8.3032 16472.71  1408.12 16472.71  1408.12   0.0000   0.0000  191.807   8.3032  191.807   8.3032 -0.000000 0.000000 
1 1 1   12    5    1 o  285.584   8.5961 36688.95  2177.84 38429.15  3077.33 34942.85  3082.54  292.461   11.850  278.707   12.456 13.75430 17.19230 
1 1 1   12    5    2 o  110.100   3.5509  5393.39  347.049  5223.20  488.603  5566.68  493.031  108.345   5.0788  111.856   4.9640 -3.511246 7.101801 
1 1 1   12    5    3 o  281.314   7.2629 35474.77  1709.72 35428.66  2959.78 35497.87  2094.51  280.738   11.873  281.890   8.3679 -1.151550 14.52580 
1 1 1   12    5    4 f  274.154   5.7972 33584.72  1410.77 32597.08  1995.63 34571.35  1994.61  270.099   8.3210  278.210   8.0742 -8.110931 11.59446 
1 1 1   12    5    5 o  359.918   9.4391 59083.57  2826.31 60208.45  3461.51 56833.82  4895.33  366.231   10.645  353.605   15.591 12.62659 18.87829 
1 1 1   12    5    6 o  113.273   3.0271  5562.51  290.469  6183.01  502.398  5250.95  356.002  117.870   4.8002  108.676   3.6892 9.193764 6.054102 
1 1 1   12    5    7 o  239.581   7.1630 25628.33  1523.81   0.0000   0.0000 25628.33  1523.81  ?   ?   239.581   7.1630      ?      ? 
1 1 1   12    5    8 o  239.391   6.2242 25627.66  1246.16 25794.85  2164.00 25544.71  1524.27  239.620   10.171  239.161   7.1777 0.4585266 12.44836 
1 1 1   12    5    9 o  378.100   9.9661 65339.00  3138.81 63848.30  5442.31 66082.01  3842.22  373.293   16.419  382.907   11.301 -9.613892 19.93211 
1 1 1   12    5   10 f   90.803   4.4246  3670.40  356.749  3670.40  356.749   0.0000   0.0000   90.803   4.4246  ?   ?       ?      ? 
1 1 1   12    5   11 o  296.026   8.9605 39894.55  2354.88 40801.42  3334.02 38991.72  3326.59  299.460   12.538  292.592   12.804 6.868103 17.92096 
1 1 1   12    5   12 f  248.589   6.3572 27431.02  1328.78 28919.21  2307.33 26692.54  1625.37  253.082   10.267  244.096   7.4991 8.986053 12.71445 
1 1 1   12    5   13 o   33.699   1.9666  500.242   58.571  557.049   88.067  455.188   78.430   35.398   2.8019   31.999   2.7603 3.399052 3.933163 
1 1 1   12    5   14 o   35.046   2.1138  567.594   63.255  427.068   94.917  679.870   84.842   30.981   3.4503   39.111   2.4430 -8.129652 4.227637 
1 1 1   12    5   15 o   37.495   1.9431  673.336   56.819  519.610  103.242  740.127   68.052   34.174   3.4024   40.816   1.8777 -6.642570 3.886115 
1 1 1   12    5   16 o   60.077   2.0736  1577.15  102.920  1681.36  185.619  1530.89  123.672   61.467   3.4009   58.687   2.3732 2.779388 4.147123 
1 1 1   12    5   17 o  135.255   3.4622  8143.34  415.803   0.0000   0.0000  8143.34  415.803  ?   ?   135.255   3.4622      ?      ? 
1 1 1   12    5   18 o  197.197   4.9836 17539.09  749.840 17311.58  1508.80 17613.72  864.107  195.764   8.6799  198.629   4.8994 -2.865646 9.967132 
1 1 1   12    5   19 o  170.934   5.2552 13049.77  797.631   0.0000   0.0000 13049.77  797.631  ?   ?   170.934   5.2552      ?      ? 
1 1 1   12    5   20 o  111.579   2.9775  5539.09  294.996   0.0000   0.0000  5539.09  294.996  ?   ?   111.579   2.9775      ?      ? 
1 1 1   12    5   21 o  141.649   4.5066  8958.86  566.818  8958.86  566.818   0.0000   0.0000  141.649   4.5066  ?   ?       ?      ? 
1 1 1   12    5   22 o   14.985   1.6986  108.302   20.164   83.204   34.049  121.858   25.023   13.411   2.9403   16.560   1.7018 -3.148364 3.397268 
1 1 1   12    5   23 f   32.664   1.3390  472.259   38.613  456.132   51.548  492.878   58.286   32.033   1.8123   33.294   1.9716 -1.261467 2.677968 
1 1 1   12    5   24 o   66.680   1.6776  1994.39   97.704  2069.21  128.552  1892.06  150.340   68.191   2.1231   65.170   2.5980 3.021255 3.355181 
1 1 1   12    5   25 o   20.587   1.1556  185.516   20.455  199.911   33.958  177.318   25.626   21.201   1.8038   19.973   1.4449 1.227596 2.311189 
1 1 1   12    5   26 o  111.840   3.8028  5658.65  377.279  5752.22  547.491  5574.04  520.627  112.682   5.4719  110.999   5.2823 1.683380 7.605540 
1 1 1   12    5   27 o   41.442   1.8945  766.308   66.585  764.903   82.694  768.897  112.283   41.423   2.2482   41.461   3.0499 -0.3751373E-01 3.789022 
1 1 1   12    5   28 o   6.5236   1.6876   11.768   11.849   6.5293   13.950   25.339   22.454   5.1888   2.0492   7.8585   2.6819 -2.669753 3.375212 
1 1 1   12    5   29 o   54.132   1.7687  1319.27   83.975  1235.19  126.734  1385.08  112.122   52.552   2.7159   55.711   2.2665 -3.159374 3.537443 
1 1 1   12    5   30 o   30.652   2.2087  444.351   50.970  377.832  100.411  467.441   59.158   28.931   3.9086   32.373   2.0580 -3.441433 4.417341 
1 1 1   12    5   31 o   58.583   1.9557  1471.72   92.779  1384.76  109.111  1698.74  176.293   55.688   2.2066   61.478   3.2295 -5.790161 3.911326 
1 1 1   12    5   32 o   35.072   1.3988  547.785   43.508  580.253   63.412  518.906   59.804   36.051   1.9809   34.093   1.9755 1.958439 2.797626 
1 1 1   12    5   33 f   46.905   1.9309  1027.67   68.554  1067.98   79.466  910.370  135.555   48.921   1.8293   44.888   3.4009 4.033131 3.861710 
1 1 1   12    5   34 o   81.137   2.4562  2953.02  158.414  2917.00  185.992  3048.22  302.323   80.600   2.5988   81.674   4.1687 -1.074158 4.912418 
1 1 1   12    5   35 o   50.817   2.1363  1214.11   84.475  1272.39   99.569  1064.43  159.580   53.308   2.1035   48.326   3.7189 4.982227 4.272607 
1 1 1   12    5   36 o   98.136   2.9131  4453.42  220.913  4458.25  256.449  4439.51  434.974   99.203   2.9113   97.069   5.0466 2.133209 5.826118 
1 1 1   12    5   37 o   46.869   1.6194  988.344   66.875  980.167   89.070  998.909  101.248   46.688   2.1485   47.051   2.4235 -0.3631096 3.238725 
1 1 1   12    5   38 o   28.526   1.7884  368.437   45.231  368.818   65.802  368.095   62.275   28.524   2.5980   28.527   2.4585 -0.2677917E-02 3.576873 
1 1 1   12    5   39 o   26.585   2.6626  362.649   52.461  266.505   95.236  404.533   62.858   23.267   4.7700   29.903   2.3673 -6.636454 5.325142 
1 1 1   12    6    0 o  198.511   8.5913 17652.88  1507.90 17652.88  1507.90   0.0000   0.0000  198.511   8.5913  198.511   8.5913 -0.000000 0.000000 
1 1 1   12    6    1 o   90.504   2.8391  3799.34  209.295  4080.39  255.665  3228.32  364.422   95.828   3.0047   85.181   4.8181 10.64689 5.678228 
1 1 1   12    6    2 o  246.015   7.4255 27160.63  1621.43 27975.17  2289.31 26340.76  2296.79  249.760   10.323  242.269   10.677 7.490372 14.85099 
1 1 1   12    6    3 o   93.305   2.2150  3868.88  183.511  3875.23  259.732  3862.55  259.315   93.382   3.1324   93.229   3.1325 0.1528168 4.429958 
1 1 1   12    6    4 o  159.855   3.4689 11372.71  492.387 11372.29  696.619 11373.13  696.063  159.852   4.9079  159.858   4.9038 -0.6195068E-02 6.937876 
1 1 1   12    6    5 o   53.783   1.9107  1296.70   86.441  1249.03  146.838  1321.98  106.934   53.013   3.1194   54.553   2.2075 -1.540268 3.821490 
1 1 1   12    6    6 o  170.539   4.5274 13029.00  645.529 12797.89  1115.31 13145.42  791.596  169.263   7.4208  171.814   5.1887 -2.550934 9.054855 
1 1 1   12    6    7 o  105.074   2.8373  4957.58  228.699  4817.55  455.561  5004.77  264.435  104.023   4.9321  106.125   2.8062 -2.102226 5.674540 
1 1 1   12    6    8 f  351.126   7.4236 55452.27  2314.40 54840.34  3274.98 56062.76  3271.14  349.164   10.563  353.090   10.433 -3.926117 14.84716 
1 1 1   12    6    9 o  219.781   6.6101 21569.37  1289.99   0.0000   0.0000 21569.37  1289.99  ?   ?   219.781   6.6101      ?      ? 
1 1 1   12    6   10 o  100.547   2.9539  4711.95  220.489  4113.97  447.450  4903.72  253.388   96.057   5.2460  105.036   2.7168 -8.978546 5.907778 
1 1 1   12    6   11 o  158.633   4.2340 11074.99  576.391 11855.23  959.935 10635.07  720.792  162.836   6.6391  154.431   5.2564 8.405090 8.468006 
1 1 1   12    6   12 o  136.119   4.2511  8250.59  513.813   0.0000   0.0000  8250.59  513.813  ?   ?   136.119   4.2511      ?      ? 
1 1 1   12    6   13 o   54.631   2.3481  1332.16  113.502  1251.97  164.209  1405.52  157.063   53.046   3.4862   56.216   3.1465 -3.170094 4.696178 
1 1 1   12    6   14 o  160.260   5.0068 11512.45  712.249 11239.62  1010.45 11781.88  1004.13  158.350   7.1864  162.170   6.9732 -3.820023 10.01351 
1 1 1   12    6   15 o  151.295   6.6946 10250.31  899.360   0.0000   0.0000 10250.31  899.360  ?   ?   151.295   6.6946      ?      ? 
1 1 1   12    6   16 o   46.489   1.7480  917.491   60.256  1040.32  130.848  884.432   67.882   48.359   3.0473   44.619   1.7134 3.739792 3.495920 
1 1 1   12    6   17 o   73.860   2.4445  2456.04  148.364  2354.79  263.259  2503.16  179.602   72.693   4.0785   75.026   2.6959 -2.333313 4.889037 
1 1 1   12    6   18 o  222.384   5.5145 22109.78  1088.92   0.0000   0.0000 22109.78  1088.92  ?   ?   222.384   5.5145      ?      ? 
1 1 1   12    6   19 o   62.001   2.4228  1708.87  133.381   0.0000   0.0000  1708.87  133.381  ?   ?    62.001   2.4228      ?      ? 
1 1 1   12    6   20 o   56.567   3.2952  1424.58  165.514   0.0000   0.0000  1424.58  165.514  ?   ?    56.567   3.2952      ?      ? 
1 1 1   12    6   21 o   86.949   3.0652  3372.01  236.526  3463.10  341.400  3287.94  327.999   88.074   4.3655   85.825   4.3040 2.249557 6.130410 
1 1 1   12    6   22 o  112.241   5.1931  5645.66  517.561   0.0000   0.0000  5645.66  517.561  ?   ?   112.241   5.1931      ?      ? 
1 1 1   12    6   23 o  172.740   3.8122 13409.60  584.572 13230.38  832.782 13583.70  820.769  171.574   5.4663  173.907   5.3152 -2.333542 7.624428 
1 1 1   12    6   24 o  132.422   2.7264  7792.70  316.099  7541.45  411.005  8156.50  494.567  129.901   3.5633  134.942   4.1275 -5.041290 5.452847 
1 1 1   12    6   25 o   26.518   1.6535  305.941   35.823  295.319   42.605  331.566   66.176   25.766   1.8622   27.270   2.7329 -1.504696 3.307061 
1 1 1   12    6   26 o   93.512   2.8251  3918.71  224.941  3896.40  280.533  3958.89  376.440   93.292   3.3865   93.732   4.5229 -0.4405975 5.650272 
1 1 1   12    6   27 o  137.715   4.4813  8707.01  547.864  8919.24  775.410  8495.46  774.183  139.444   6.2625  135.986   6.4116 3.458160 8.962549 
1 1 1   12    6   28 o   55.217   1.8685  1332.34   83.986  1289.20   99.680  1437.90  155.930   53.777   2.0875   56.656   3.0996 -2.878502 3.736962 
1 1 1   12    6   29 o   21.429   2.2114  214.584   35.562  197.558   68.561  220.851   41.595   20.607   3.8896   22.252   2.1052 -1.644993 4.422811 
1 1 1   12    6   30 o   55.789   2.3234  1412.83  102.572  1366.61  194.179  1430.72  120.800   54.994   3.9765   56.584   2.4043 -1.590038 4.646890 
1 1 1   12    6   31 o   45.414   1.5006  913.359   60.217  850.526   80.460  993.363   90.791   43.658   2.0756   47.170   2.1676 -3.512840 3.001108 
1 1 1   12    6   32 o   75.394   1.8881  2581.96  124.190  2758.12  164.703  2349.82  189.072   78.497   2.3630   72.291   2.9455 6.205910 3.776219 
1 1 1   12    6   33 o  106.017   3.0225  5136.42  250.467  5142.74  292.318  5118.96  485.775  106.842   3.0813  105.192   5.2008 1.650108 6.045002 
1 1 1   12    6   34 o   80.460   2.4914  2972.71  157.688  3019.31  185.326  2850.48  300.141   82.016   2.5448   78.905   4.2838 3.110443 4.982712 
1 1 1   12    6   35 f   9.3153   2.3487   31.986   24.636   20.962   32.702   46.451   37.461   8.2541   3.1723   10.377   3.4645 -2.122435 4.697427 
1 1 1   12    6   36 o   56.629   1.6751  1455.60   82.963  1517.79  109.745  1372.66  126.736   58.130   2.1262   55.128   2.5891 3.002487 3.350194 
1 1 1   12    6   37 o   21.088   1.9325  204.198   35.577  183.684   53.751  220.192   47.462   20.086   3.0138   22.089   2.4198 -2.003504 3.865006 
1 1 1   12    6   38 o   24.212   3.2287  268.734   69.413   0.0000   0.0000  268.734   69.413  ?   ?    24.212   3.2287      ?      ? 
1 1 1   12    7    0 o  138.087   6.2176  8533.81  758.845  8533.81  758.845   0.0000   0.0000  138.087   6.2176  138.087   6.2176 -0.000000 0.000000 
1 1 1   12    7    1 o  254.115   7.6784 29035.12  1731.09 27685.23  2448.49 30384.21  2447.77  248.133   11.113  260.096   10.599 -11.96237 15.35675 
1 1 1   12    7    2 o   93.244   2.7879  3877.48  216.482  3898.47  264.168  3834.56  377.737   93.657   3.1766   92.832   4.5825 0.8241882 5.575849 
1 1 1   12    7    3 o  215.225   5.6613 20683.97  1021.33 20781.19  1765.24 20635.06  1252.20  215.360   9.2311  215.089   6.5565 0.2714386 11.32254 
1 1 1   12    7    4 o  243.448   4.7879 26683.42  1008.79 25334.38  1595.71 27581.51  1301.98  238.127   7.5468  248.768   5.8942 -10.64151 9.575766 
1 1 1   12    7    5 o  223.835   5.4222 22224.35  937.073 22735.66  1871.06 22053.16  1082.64  225.176   9.3579  222.493   5.4800 2.682938 10.84439 
1 1 1   12    7    6 o  104.878   3.4955  4912.72  324.414  5297.70  454.366  4512.37  463.346  109.097   4.6904  100.659   5.1841 8.438797 6.990988 
1 1 1   12    7    7 o  313.112   6.6000 43983.11  1834.96 44113.63  2595.35 43852.66  2594.71  313.581   9.3210  312.643   9.3466 0.9378052 13.20002 
1 1 1   12    7    8 o  162.824   4.3045 11737.02  589.950 11544.66  723.937 12117.31  1017.90  160.978   5.0647  164.671   6.9615 -3.692856 8.608914 
1 1 1   12    7    9 o   93.372   2.2395  3883.03  185.345  3653.60  263.908  4106.35  260.364   90.641   3.2790   96.103   3.0511 -5.462715 4.478981 
1 1 1   12    7   10 o  110.271   3.0550  5306.90  283.110  5744.72  495.408  5094.58  344.993  113.533   4.9143  107.009   3.6308 6.523666 6.110059 
1 1 1   12    7   11 o  244.454   6.3378 26863.38  1294.95 26926.08  2248.06 26832.24  1584.17  244.130   10.371  244.778   7.2886 -0.6475372 12.67567 
1 1 1   12    7   12 o  185.806   4.9428 15980.43  690.243 14462.27  1388.20 16479.04  795.556  179.313   8.7187  192.299   4.6592 -12.98564 9.885564 
1 1 1   12    7   13 o  105.553   2.9886  4892.19  264.080  5172.99  463.379  4757.12  321.378  107.709   4.8450  103.396   3.5005 4.313400 5.977272 
1 1 1   12    7   14 o   80.664   2.8250  2893.13  202.338   0.0000   0.0000  2893.13  202.338  ?   ?    80.664   2.8250      ?      ? 
1 1 1   12    7   15 o  176.066   4.3880 13772.63  593.033 14073.59  1193.90 13674.06  683.287  176.986   7.5971  175.147   4.3936 1.838654 8.776029 
1 1 1   12    7   16 o   90.733   2.4071  3469.07  169.513  4070.24  346.642  3280.12  194.334   95.573   4.0847   85.893   2.5480 9.680382 4.814265 
1 1 1   12    7   17 o   79.718   2.2262  2666.94  137.467  3160.81  282.569  2513.81  157.342   84.237   3.7778   75.199   2.3564 9.038841 4.452433 
1 1 1   12    7   18 o  214.922   5.4497 20640.33  1040.01   0.0000   0.0000 20640.33  1040.01  ?   ?   214.922   5.4497      ?      ? 
1 1 1   12    7   19 o   52.387   3.1859  1221.31  148.198   0.0000   0.0000  1221.31  148.198  ?   ?    52.387   3.1859      ?      ? 
1 1 1   12    7   20 o   34.436   2.1751  530.429   65.814  508.612   99.421  547.445   87.807   33.796   3.3131   35.077   2.8192 -1.280987 4.350220 
1 1 1   12    7   21 o  111.855   5.3308  5603.88  529.458  5603.88  529.458   0.0000   0.0000  111.855   5.3308  ?   ?       ?      ? 
1 1 1   12    7   22 f   76.342   2.8740  2609.99  194.216  2499.00  282.227  2709.83  267.675   74.774   4.2507   77.909   3.8693 -3.134781 5.748042 
1 1 1   12    7   23 o   78.912   2.0737  2784.04  144.809  2654.60  210.564  2900.19  199.468   77.151   3.0737   80.673   2.7846 -3.522430 4.147473 
1 1 1   12    7   24 o   89.679   2.2533  3595.83  179.029  3481.80  259.444  3699.49  247.359   88.301   3.3090   91.058   3.0593 -2.756744 4.506522 
1 1 1   12    7   25 o   22.869   1.8239  228.842   36.691  198.898   48.200  270.102   56.580   21.123   2.5699   24.614   2.5888 -3.491493 3.647720 
1 1 1   12    7   26 o   83.831   2.6223  3136.86  187.920  3094.25  235.117  3212.23  312.686   83.161   3.1840   84.500   4.1674 -1.338913 5.244545 
1 1 1   12    7   27 o   46.867   2.3227  971.392   95.929  1094.55  147.136  880.337  126.515   49.407   3.3538   44.328   3.2143 5.079922 4.645413 
1 1 1   12    7   28 o   52.476   2.3155  1228.82  107.892   0.0000   0.0000  1228.82  107.892  ?   ?    52.476   2.3155      ?      ? 
1 1 1   12    7   29 o   39.895   2.1675  738.135   66.987  663.199  128.517  766.087   78.492   38.353   3.7738   41.437   2.1333 -3.083736 4.335007 
1 1 1   12    7   30 o   10.700   2.1796   53.944   22.288   35.517   35.793   65.613   28.484   9.5301   3.3777   11.869   2.7556 -2.339256 4.359182 
1 1 1   12    7   31 o   18.755   1.8588  157.784   29.859  156.505   49.071  158.535   37.626   18.672   2.9597   18.837   2.2496 -0.1642094 3.717548 
1 1 1   12    7   32 o   48.565   1.6849  1057.16   72.494  1038.81  105.619  1073.51   99.682   48.151   2.4703   48.979   2.2920 -0.8287010 3.369856 
1 1 1   12    7   33 o   17.850   3.0426  153.482   45.532  139.458   80.635  160.047   55.169   17.182   4.9899   18.519   3.4829 -1.336870 6.085184 
1 1 1   12    7   34 o   26.571   4.0795  322.652   96.251  322.652   96.251   0.0000   0.0000   26.571   4.0795  ?   ?       ?      ? 
1 1 1   12    7   35 o   78.312   2.7563  2819.20  174.573  2777.71  319.475  2836.86  208.445   77.399   4.6485   79.225   2.9631 -1.825470 5.512595 
1 1 1   12    7   36 o   33.852   2.2502  513.930   59.249  542.168  117.453  504.292   68.619   34.246   3.8624   33.457   2.3098 0.7896309 4.500410 
1 1 1   12    7   37 f   53.032   2.0481  1069.34   87.851  1902.45  173.152  780.537  101.947   64.600   3.0186   41.464   2.7689 23.13591 4.096228 
1 1 1   12    7   38 f   10.351   2.5751   31.703   28.488   78.367   52.263   11.977   33.980   12.956   4.0743   7.7457   3.1502 5.210472 5.150115 
1 1 1   12    8    0 o   18.409   3.2413  163.808   48.077  163.808   48.077   0.0000   0.0000   18.409   3.2413   18.409   3.2413 -0.000000 0.000000 
1 1 1   12    8    1 o   26.457   1.7741  326.578   37.587  273.583   67.126  350.783   45.366   24.811   3.0470   28.103   1.8180 -3.292784 3.548103 
1 1 1   12    8    2 o  172.649   3.7280 13278.49  571.341 13653.97  807.824 12902.68  808.171  175.099   5.1957  170.199   5.3476 4.900894 7.456066 
1 1 1   12    8    3 o  223.666   6.7136 22445.79  1332.33 21358.02  1877.21 23549.90  1891.27  218.156   9.6908  229.175   9.2940 -11.01923 13.42722 
1 1 1   12    8    4 o  122.961   3.4459  6861.48  352.443  6347.87  605.251  7124.98  433.527  119.348   5.7113  126.573   3.8574 -7.224274 6.891881 
1 1 1   12    8    5 o  380.589   9.8418 65396.91  3142.93 67000.82  5438.25 64592.54  3851.23  382.692   16.004  378.486   11.459 4.206207 19.68355 
1 1 1   12    8    6 o  168.847   4.4022 12561.41  627.299 13225.91  1081.34 12224.35  770.131  172.049   7.0782  165.645   5.2360 6.404510 8.804376 
1 1 1   12    8    7 o  291.786   5.6917 38226.90  1442.86 37753.72  2282.09 38542.03  1862.33  289.997   8.8625  293.576   7.1441 -3.579681 11.38340 
1 1 1   12    8    8 o  343.901   9.0792 54290.94  2600.06 55142.19  3186.01 52593.54  4498.94  349.538   10.265  338.264   14.979 11.27353 18.15848 
1 1 1   12    8    9 o  118.146   3.3198  6251.71  328.247  6318.47  403.071  6120.26  565.601  119.158   3.8095  117.133   5.4381 2.024796 6.639653 
1 1 1   12    8   10 o  148.714   3.2700  9853.36  431.792  9770.19  610.737  9936.48  610.556  148.084   4.6447  149.343   4.6042 -1.259415 6.540045 
1 1 1   12    8   11 f  195.304   4.7402 16770.64  714.864 17667.41  1437.10 16475.77  824.050  198.354   8.1594  192.255   4.8271 6.098404 9.480398 
1 1 1   12    8   12 o   69.834   2.6610  2167.96  165.005   0.0000   0.0000  2167.96  165.005  ?   ?    69.834   2.6610      ?      ? 
1 1 1   12    8   13 o   93.949   2.8403  3941.34  221.697  3899.72  388.569  3961.42  269.946   93.530   4.6788   94.368   3.2216 -0.8384933 5.680616 
1 1 1   12    8   14 o   87.573   3.1327  3418.21  243.600  3415.99  344.082  3420.45  344.923   87.545   4.4264   87.601   4.4343 -0.5658722E-01 6.265459 
1 1 1   12    8   15 o   69.584   2.7370  2159.12  168.783  2001.28  238.321  2317.96  239.069   67.022   4.0046   72.146   3.7319 -5.124657 5.473917 
1 1 1   12    8   16 o   51.381   2.2463  1161.12  101.819  1358.67  153.029  1004.19  136.390   55.259   3.1188   47.503   3.2335 7.756233 4.492507 
1 1 1   12    8   17 o   32.235   1.9571  461.717   56.016   0.0000   0.0000  461.717   56.016  ?   ?    32.235   1.9571      ?      ? 
1 1 1   12    8   18 o  127.495   5.7523  7269.22  651.209   0.0000   0.0000  7269.22  651.209  ?   ?   127.495   5.7523      ?      ? 
1 1 1   12    8   19 o   17.041   2.4079  151.896   30.135   94.553   61.272  170.192   34.610   14.513   4.3846   19.569   1.9918 -5.055943 4.815812 
1 1 1   12    8   20 o   95.326   4.7508  4060.93  402.126  4060.93  402.126   0.0000   0.0000   95.326   4.7508  ?   ?       ?      ? 
1 1 1   12    8   21 f   82.098   4.1172  3009.88  300.141   0.0000   0.0000  3009.88  300.141  ?   ?    82.098   4.1172      ?      ? 
1 1 1   12    8   22 o   38.525   2.0722  708.080   59.510  574.037  117.491  754.335   69.019   35.860   3.6899   41.190   1.8871 -5.330296 4.144393 
1 1 1   12    8   23 o  156.094   3.4536 10947.90  478.469 11401.78  683.083 10510.71  670.411  159.290   4.8295  152.897   4.9381 6.392685 6.907111 
1 1 1   12    8   24 o  145.261   4.0177  9544.27  491.720  9565.22  607.188  9504.36  838.165  145.899   4.6869  144.623   6.5269 1.276199 8.035390 
1 1 1   12    8   25 o   51.070   1.9973  1176.86   86.781  1210.11  109.060  1119.47  143.281   52.107   2.3571   50.033   3.2251 2.073723 3.994673 
1 1 1   12    8   26 o   47.530   1.9815  1006.50   81.800  995.718  105.014  1023.13  130.444   47.238   2.5036   47.822   3.0719 -0.5846977 3.962941 
1 1 1   12    8   27 o   59.142   2.1595  1544.36  110.950  1466.66  141.331  1669.16  179.113   57.273   2.7791   61.010   3.3063 -3.736984 4.319098 
1 1 1   12    8   28 o   80.082   2.8951  2871.15  205.863   0.0000   0.0000  2871.15  205.863  ?   ?    80.082   2.8951      ?      ? 
1 1 1   12    8   29 o   15.743   1.5812  101.161   20.162  134.309   39.246   89.276   23.500   17.332   2.5502   14.153   1.8699 3.178150 3.162308 
1 1 1   12    8   30 o   83.346   2.9441  3288.41  195.590  2809.48  352.653  3501.18  235.056   78.359   5.0684   88.332   2.9969 -9.972893 5.888119 
1 1 1   12    8   31 o   23.514   2.5783  267.823   35.519  235.604   93.220  273.295   38.416   22.269   4.8516   24.758   1.7475 -2.488886 5.156689 
1 1 1   12    8   32 o   13.443   2.8435   71.678   28.016   98.142   75.326   67.430   30.181   14.875   4.9103   12.012   2.8691 2.862737 5.687026 
1 1 1   12    8   33 o   49.866   2.7871  1118.31  123.407  1118.31  123.407   0.0000   0.0000   49.866   2.7871  ?   ?       ?      ? 
1 1 1   12    8   34 f   59.485   2.9107  1595.86  153.743  1595.86  153.743   0.0000   0.0000   59.485   2.9107  ?   ?       ?      ? 
1 1 1   12    8   35 o   33.534   2.0880  511.595   61.530  529.278   82.241  489.110   92.735   34.248   2.7044   32.821   3.1821 1.426884 4.176031 
1 1 1   12    8   36 o   22.689   2.5342  231.076   42.406  258.657   87.899  222.710   48.412   23.169   4.4341   22.209   2.4549 0.9601936 5.068364 
1 1 1   12    8   37 o   44.837   2.5302  909.367   99.511  1050.37  156.328  813.313  129.029   47.643   3.6953   42.030   3.4573 5.613152 5.060486 
1 1 1   12    8   38 o   13.152   2.5995   81.306   30.524   86.391   51.668   78.580   37.832   13.470   4.0166   12.834   3.3011 0.6364470 5.199075 
1 1 1   12    9    0 o   56.430   3.4682  1430.73  172.278  1430.73  172.278   0.0000   0.0000   56.430   3.4682   56.430   3.4682 -0.000000 0.000000 
1 1 1   12    9    1 o  139.532   3.8302  8689.97  445.520  8627.08  776.400  8720.85  543.997  139.070   6.2873  139.993   4.3763 -0.9230347 7.660437 
1 1 1   12    9    2 o  136.786   4.3897  8367.60  531.003  7501.50  750.816  9234.32  751.088  129.653   6.5218  143.919   5.8774 -14.26649 8.779377 
1 1 1   12    9    3 o  238.923   5.1482 25510.80  1092.17 25322.12  1544.27 25699.63  1544.87  238.034   7.3063  239.812   7.2550 -1.778839 10.29644 
1 1 1   12    9    4 o  233.503   7.0884 24530.28  1469.55 24736.54  2069.95 24320.67  2086.67  234.519   9.9402  232.488   10.108 2.030716 14.17678 
1 1 1   12    9    5 o  272.251   7.1598 33470.24  1630.39 33136.60  2817.08 33638.27  1999.23  270.559   11.726  273.942   8.2190 -3.382843 14.31965 
1 1 1   12    9    6 o  156.720   3.4366 10947.94  478.029 11301.35  675.367 10593.14  676.704  159.265   4.7757  154.175   4.9431 5.090363 6.873243 
1 1 1   12    9    7 o  156.424   3.4171 10910.26  474.246 11394.44  669.961 10423.98  671.411  159.919   4.7181  152.930   4.9444 6.988235 6.834250 
1 1 1   12    9    8 o  120.732   2.5707  6553.28  268.390  6168.94  424.544  6809.14  346.391  117.720   4.0615  123.743   3.1525 -6.022820 5.141422 
1 1 1   12    9    9 o  176.802   3.8444 13949.68  603.347 13607.20  855.384 14288.78  851.156  174.629   5.5164  178.975   5.3559 -4.345795 7.688745 
1 1 1   12    9   10 o   52.979   1.5834  1246.51   74.387  1338.73  106.575  1158.91  103.874   54.890   2.1867   51.068   2.2907 3.821484 3.166846 
1 1 1   12    9   11 o   97.411   2.3522  4221.31  203.449  4211.22  286.758  4231.53  288.694   97.294   3.3193   97.528   3.3337 -0.2334213 4.704370 
1 1 1   12    9   12 o   90.061   2.6929  3581.16  202.350  3697.17  355.467  3525.55  246.119   91.090   4.3948   89.031   3.1133 2.059402 5.385813 
1 1 1   12    9   13 o  186.615   5.3036 16084.13  813.467 14386.94  1412.93 16925.62  994.899  178.617   8.9087  194.614   5.7573 -15.99756 10.60711 
1 1 1   12    9   14 o   90.650   2.6912  3569.85  205.441  3939.97  359.395  3390.21  250.381   94.015   4.3052   87.286   3.2305 6.728912 5.382451 
1 1 1   12    9   15 o   36.979   1.5395  492.590   42.727  845.478   97.748  409.238   47.506   43.608   2.5244   30.350   1.7628 13.25773 3.078972 
1 1 1   12    9   16 o   73.022   2.8972  2371.94  187.850   0.0000   0.0000  2371.94  187.850  ?   ?    73.022   2.8972      ?      ? 
1 1 1   12    9   17 o   66.303   2.7350  1954.90  161.020   0.0000   0.0000  1954.90  161.020  ?   ?    66.303   2.7350      ?      ? 
1 1 1   12    9   18 o   43.195   2.0839  829.411   79.867  813.350  110.410  847.039  115.673   42.758   2.9081   43.632   2.9857 -0.8741188 4.167868 
1 1 1   12    9   19 o  168.538   7.5204 12811.72  1125.44 12811.72  1125.44   0.0000   0.0000  168.538   7.5204  ?   ?       ?      ? 
1 1 1   12    9   20 o   32.885   2.3271  500.947   65.265  384.160   99.138  590.277   86.705   29.348   3.8043   36.421   2.6810 -7.073023 4.654101 
1 1 1   12    9   21 o  114.074   3.8616  5860.67  389.840  5453.38  560.185  6243.14  542.857  110.156   5.7272  117.992   5.1814 -7.836700 7.723157 
1 1 1   12    9   22 o   36.211   2.0019  595.379   56.393  561.462  109.075  607.753   65.881   35.459   3.4643   36.963   2.0073 -1.503719 4.003814 
1 1 1   12    9   23 o  126.836   4.1919  7284.48  471.409  7055.89  678.160  7498.21  655.751  124.833   6.1181  128.840   5.7320 -4.006699 8.383724 
1 1 1   12    9   24 o   68.014   2.7873  2063.44  168.333  2063.44  168.333   0.0000   0.0000   68.014   2.7873  ?   ?       ?      ? 
1 1 1   12    9   25 o   29.530   1.5919  413.697   38.547  313.967   63.763  471.137   48.391   26.519   2.7078   32.541   1.6747 -6.021944 3.183876 
1 1 1   12    9   26 o   89.494   3.1077  3585.80  246.954   0.0000   0.0000  3585.80  246.954  ?   ?    89.494   3.1077      ?      ? 
1 1 1   12    9   27 o   44.091   2.1677  866.924   84.868   0.0000   0.0000  866.924   84.868  ?   ?    44.091   2.1677      ?      ? 
1 1 1   12    9   28 o   22.959   2.8219  236.034   57.530   0.0000   0.0000  236.034   57.530  ?   ?    22.959   2.8219      ?      ? 
1 1 1   12    9   29 o   53.851   2.3093  1340.20   97.871  1221.30  183.881  1387.20  115.606   51.979   3.9841   55.724   2.3364 -3.744896 4.618622 
1 1 1   12    9   30 o   8.0146   1.9412   20.802   11.693   36.319   34.958   18.847   12.408   9.5388   3.3419   6.4905   1.9759 3.048223 3.882325 
1 1 1   12    9   31 o   16.984   2.1810  145.405   29.374   97.363   49.759  171.101   36.392   14.400   3.8264   19.568   2.0945 -5.167833 4.362085 
1 1 1   12    9   32 o   57.228   1.8540  1457.82   93.512  1562.67  142.926  1379.35  123.650   58.988   2.7287   55.469   2.5105 3.519089 3.707927 
1 1 1   12    9   33 o   14.279   4.1101   95.325   54.925   95.325   54.925   0.0000   0.0000   14.279   4.1101  ?   ?       ?      ? 
1 1 1   12    9   34 o   6.0617   2.5941  -0.8145   24.854  -0.8145   24.854   0.0000   0.0000   6.0617   2.5941  ?   ?       ?      ? 
1 1 1   12    9   35 o  111.965   3.5068  5980.35  330.639  6163.91  412.396  5650.01  553.226  115.514   4.0206  108.416   5.7468 7.097855 7.013631 
1 1 1   12    9   36 o   71.306   2.6613  2317.98  152.691  2414.79  285.559  2279.22  180.691   71.771   4.4808   70.841   2.8726 0.9305420 5.322549 
1 1 1   12    9   37 o   98.457   3.8845  4722.95  337.810  4492.13  494.456  4924.98  462.603   95.676   5.8202  101.238   5.1461 -5.561569 7.769000 
1 1 1   12    9   38 o   52.040   1.8775  1228.33   85.505  1247.49  133.040  1214.85  111.609   52.285   2.8656   51.795   2.4267 0.4897728 3.755099 
1 1 1   12   10    0 o   81.491   3.0524  3006.78  217.059  2609.24  314.195  3369.73  300.216   76.173   4.6859   86.809   3.9129 -0.000000 0.000000 
1 1 1   12   10    1 o   42.019   1.9561  808.565   66.604  725.268  118.962  846.597   80.384   40.385   3.3174   43.654   2.0738 -3.269016 3.912283 
1 1 1   12   10    2 o  125.476   3.4626  6918.87  364.518  7307.93  636.590  6729.08  444.627  127.994   5.6012  122.958   4.0724 5.036613 6.925220 
1 1 1   12   10    3 o  100.381   2.8938  4505.16  244.306  4422.81  417.123  4548.16  301.415   99.637   4.7147  101.125   3.3568 -1.487923 5.787606 
1 1 1   12   10    4 o   74.780   2.8527  2516.63  187.331  2803.28  257.349  2193.54  273.216   79.377   3.6513   70.183   4.3842 9.194008 5.705488 
1 1 1   12   10    5 o  123.604   3.5204  6935.49  362.649  6435.07  620.838  7194.66  446.798  120.068   5.8233  127.141   3.9577 -7.073219 7.040869 
1 1 1   12   10    6 o   48.808   1.6300  1068.82   69.749  1253.26   98.090  880.191   99.198   53.112   2.0799   44.503   2.5103 8.608799 3.260022 
1 1 1   12   10    7 o  137.537   3.0721  8427.06  375.039  8667.06  529.281  8185.05  531.495  139.511   4.2726  135.563   4.4154 3.948639 6.144199 
1 1 1   12   10    8 f  233.980   5.0181 24517.97  1042.17 23719.19  1472.26 25320.22  1475.45  230.129   7.2049  237.831   6.9867 -7.701828 10.03613 
1 1 1   12   10    9 o  109.901   2.5341  5375.90  247.234  5294.18  351.587  5455.84  347.727  109.072   3.6302  110.731   3.5366 -1.659340 5.068144 
1 1 1   12   10   10 o  183.932   4.0016 15113.68  653.341 14730.10  926.235 15493.52  921.709  181.593   5.7443  186.272   5.5726 -4.679688 8.003202 
1 1 1   12   10   11 o  125.559   4.1697  7071.93  463.046  7509.98  641.212  6594.55  669.389  129.682   5.5685  121.436   6.2079 8.245972 8.339452 
1 1 1   12   10   12 o  170.789   3.6689 13020.79  556.239 12636.56  784.544 13409.14  788.754  168.245   5.2516  173.334   5.1247 -5.089523 7.337726 
1 1 1   12   10   13 o   96.059   2.9336  4108.33  235.048  4122.73  410.248  4101.30  286.785   96.123   4.8066   95.995   3.3645 0.1277008 5.867110 
1 1 1   12   10   14 o  181.372   4.5878 14696.35  638.218 14832.64  1282.08 14651.45  735.874  181.504   7.9551  181.239   4.5726 0.2649841 9.175628 
1 1 1   12   10   15 o  116.260   3.1039  6014.29  320.421   0.0000   0.0000  6014.29  320.421  ?   ?   116.260   3.1039      ?      ? 
1 1 1   12   10   16 o   49.458   2.3649  1087.31  103.858   0.0000   0.0000  1087.31  103.858  ?   ?    49.458   2.3649      ?      ? 
1 1 1   12   10   17 o  128.569   3.6874  7309.04  397.143  7616.81  693.381  7158.78  484.486  130.433   5.9869  126.706   4.3062 3.726791 7.374711 
1 1 1   12   10   18 o  104.209   3.5447  4857.22  327.660  4780.60  471.926  4928.54  455.284  103.397   5.1402  105.021   4.8823 -1.624382 7.089313 
1 1 1   12   10   19 o   69.726   2.7353  2169.10  168.926  2156.08  247.415  2180.48  231.203   69.518   4.0081   69.934   3.7232 -0.4155502 5.470618 
1 1 1   12   10   20 o   55.283   2.4383  1365.00  118.658  1344.59  179.303  1380.90  158.272   54.899   3.6782   55.668   3.2020 -0.7688599 4.876667 
1 1 1   12   10   21 o   60.434   2.3403  1679.16  112.295  1515.22  207.764  1746.81  133.471   58.220   4.0190   62.649   2.3993 -4.429012 4.680683 
1 1 1   12   10   22 o  115.417   3.9511  6040.20  402.847  5542.13  582.291  6497.44  557.914  110.717   5.9230  120.118   5.2309 -9.401405 7.902143 
1 1 1   12   10   23 o  115.378   3.9588  6042.72  403.525  5554.18  583.510  6490.51  558.643  110.765   5.9328  119.992   5.2432 -9.226730 7.917698 
1 1 1   12   10   24 o   64.770   2.5291  1974.14  128.712  1668.91  237.360  2101.28  153.191   60.897   4.3896   68.643   2.5133 -7.745739 5.058200 
1 1 1   12   10   25 o   55.694   2.4895  1391.34  122.088  1388.50  184.805  1393.55  162.629   55.607   3.7428   55.781   3.2834 -0.1734734 4.978904 
1 1 1   12   10   26 o   38.086   2.0867  646.569   70.568   0.0000   0.0000  646.569   70.568  ?   ?    38.086   2.0867      ?      ? 
1 1 1   12   10   27 o   39.028   1.9825  666.001   61.461  716.454  118.803  647.563   71.819   39.950   3.3491   38.106   2.1225 1.843773 3.965040 
1 1 1   12   10   28 o   45.612   2.0301  901.206   80.829  757.915  103.610  1124.01  129.198   41.137   2.8365   50.086   2.9050 -8.949001 4.060161 
1 1 1   12   10   29 o   30.600   2.8427  419.740   77.239   0.0000   0.0000  419.740   77.239  ?   ?    30.600   2.8427      ?      ? 
1 1 1   12   10   30 o   77.807   2.1249  2716.11  146.227  2764.70  217.490  2676.03  197.539   78.404   3.1240   77.211   2.8813 1.193420 4.249878 
1 1 1   12   10   31 o   13.999   2.2054   77.959   25.427  138.224   47.288   53.448   30.158   17.246   3.2061   10.752   3.0293 6.493530 4.410852 
1 1 1   12   10   32 o   19.572   3.1967  172.932   55.556  172.932   55.556   0.0000   0.0000   19.572   3.1967  ?   ?       ?      ? 
1 1 1   12   10   33 o   26.597   2.1486  318.892   50.619  314.116   69.001  324.458   74.486   26.395   2.9441   26.799   3.1302 -0.4042358 4.297214 
1 1 1   12   10   34 o   25.430   1.5584  289.804   35.154  308.193   50.400  272.381   49.058   26.219   2.1648   24.640   2.2422 1.579041 3.116710 
1 1 1   12   10   35 f   49.624   2.4373  1159.25   92.792  1066.78  180.968  1192.24  108.082   47.826   4.2614   51.422   2.3671 -3.595520 4.874666 
1 1 1   12   10   36 o   40.616   2.1354  744.336   76.462  690.601  101.051  816.310  116.950   38.953   2.9216   42.279   3.1152 -3.326157 4.270829 
1 1 1   12   10   37 o   35.557   1.7091  559.368   51.325  611.829   88.978  533.210   62.831   36.689   2.7312   34.425   2.0555 2.264740 3.418280 
1 1 1   12   11    0 o  100.260   3.5542  4543.84  311.617  3964.46  449.141  5081.60  432.704   93.920   5.4271  106.600   4.5907 -0.000000 0.000000 
1 1 1   12   11    1 o  178.031   3.9489 14142.29  624.234 14040.61  882.574 14244.06  883.026  177.388   5.6033  178.675   5.5658 -1.286560 7.897748 
1 1 1   12   11    2 o   55.221   2.3518  1355.04  115.316   0.0000   0.0000  1355.04  115.316  ?   ?    55.221   2.3518      ?      ? 
1 1 1   12   11    3 o  134.798   4.2960  8091.19  514.201   0.0000   0.0000  8091.19  514.201  ?   ?   134.798   4.2960      ?      ? 
1 1 1   12   11    4 o  119.063   2.7040  6310.72  285.773  6473.96  403.105  6145.80  405.190  120.616   3.7638  117.511   3.8833 3.105476 5.407948 
1 1 1   12   11    5 o   83.725   3.0952  3151.83  227.891  3462.94  312.541  2798.65  333.003   88.201   3.9907   79.249   4.7323 8.952042 6.190349 
1 1 1   12   11    6 o  161.374   4.3167 11484.19  589.366 12129.42  1011.13 11152.17  725.322  164.618   6.9174  158.131   5.1657 6.487534 8.633357 
1 1 1   12   11    7 o   83.045   2.6191  3062.25  179.095  3050.59  215.885  3087.98  320.739   82.829   2.9353   83.260   4.3384 -0.4310303 5.238104 
1 1 1   12   11    8 o  175.383   3.8532 13730.38  600.032 13569.79  846.013 13892.94  851.159  174.348   5.4648  176.417   5.4336 -2.069199 7.706332 
1 1 1   12   11    9 o  160.930   3.5390 11551.83  505.601 11229.25  712.154 11879.68  717.938  158.658   5.0551  163.203   4.9542 -4.545624 7.077975 
1 1 1   12   11   10 o  137.749   3.6608  8224.99  428.813  7677.52  527.066  9296.84  737.493  131.246   4.5227  144.251   5.7578 -13.00514 7.321622 
1 1 1   12   11   11 o  123.333   3.4926  6776.61  356.670  6757.54  432.168  6817.35  631.623  123.173   3.9514  123.493   5.7601 -0.3199921 6.985167 
1 1 1   12   11   12 o   24.457   1.3075  269.226   27.797  247.003   42.972  285.216   36.450   23.576   2.0527   25.339   1.6201 -1.762527 2.614995 
1 1 1   12   11   13 o  168.820   3.4212 12803.54  500.896 12313.56  790.729 13131.93  647.340  166.003   5.3645  171.637   4.2475 -5.633163 6.842443 
1 1 1   12   11   14 o  153.016   3.9166 10432.05  532.151   0.0000   0.0000 10432.05  532.151  ?   ?   153.016   3.9166      ?      ? 
1 1 1   12   11   15 o   54.788   2.4061  1334.37  117.052   0.0000   0.0000  1334.37  117.052  ?   ?    54.788   2.4061      ?      ? 
1 1 1   12   11   16 o  105.577   5.1492  4979.17  482.714   0.0000   0.0000  4979.17  482.714  ?   ?   105.577   5.1492      ?      ? 
1 1 1   12   11   17 o   84.999   3.0767  3223.11  231.939  3239.40  336.659  3208.38  319.998   85.193   4.4504   84.804   4.2496 0.3891678 6.153440 
1 1 1   12   11   18 o  169.940   5.3251 13035.10  803.469 13238.19  1145.77 12838.60  1127.02  171.241   7.5353  168.640   7.5264 2.600876 10.65026 
1 1 1   12   11   19 f  182.772   5.7624 15178.94  934.763 14854.85  1331.81 15493.61  1312.31  180.773   8.2971  184.771   7.9987 -3.997955 11.52478 
1 1 1   12   11   20 o  144.455   4.0192  9372.26  481.267  9412.47  849.365  9353.24  584.076  144.356   6.6263  144.555   4.5504 -0.1985779 8.038329 
1 1 1   12   11   21 o   10.598   2.2294   57.204   23.771 -14.0677   54.283   74.114   26.441   8.5067   3.7351   12.690   2.4352 -4.182827 4.458832 
1 1 1   12   11   22 o   59.280   2.5100  1562.94  131.256  1636.76  199.095  1506.20  174.562   60.493   3.7065   58.066   3.3856 2.427334 5.020059 
1 1 1   12   11   23 o   51.321   1.6778  1171.29   76.123  1198.05  113.634  1149.50  102.528   51.844   2.4684   50.798   2.2730 1.045956 3.355580 
1 1 1   12   11   24 o   90.091   2.3494  3661.19  186.306  3373.42  275.306  3904.32  253.052   86.741   3.5744   93.442   3.0499 -6.700485 4.698761 
1 1 1   12   11   25 o   94.746   3.5442  4110.42  294.313  3799.43  442.848  4356.44  393.884   91.314   5.4617   98.177   4.5183 -6.862953 7.088401 
1 1 1   12   11   26 o   36.493   1.6875  590.090   53.000  612.037   87.038  577.156   66.816   37.006   2.6488   35.981   2.0914 1.025200 3.374903 
1 1 1   12   11   27 o   61.884   1.9282  1740.34  104.287  1490.78  153.921  1952.12  141.793   57.666   3.0060   66.102   2.4158 -8.435371 3.856432 
1 1 1   12   11   28 o   18.748   1.8105  149.880   28.946  183.639   50.027  132.890   35.490   20.248   2.7825   17.248   2.3173 3.000265 3.621088 
1 1 1   12   11   29 o   53.193   3.2736  1272.26  154.619   0.0000   0.0000  1272.26  154.619  ?   ?    53.193   3.2736      ?      ? 
1 1 1   12   11   30 o   33.643   1.5989  500.004   45.118  525.308   78.709  487.620   55.063   34.230   2.5896   33.056   1.8760 1.174091 3.197724 
1 1 1   12   11   31 o   79.710   2.6466  2904.00  180.833  2972.59  229.450  2791.55  293.784   81.195   3.1825   78.224   4.2296 2.970329 5.293232 
1 1 1   12   11   32 o   66.937   3.0148  2019.73  179.189  2019.73  179.189   0.0000   0.0000   66.937   3.0148  ?   ?       ?      ? 
1 1 1   12   11   33 o   55.728   2.2627  1373.43  110.404  1218.30  142.352  1607.57  174.893   51.908   3.0885   59.548   3.3076 -7.639809 4.525374 
1 1 1   12   11   34 o   65.046   2.4270  1840.43  126.028  2143.60  245.290  1731.70  146.900   68.163   4.0527   61.929   2.6714 6.234497 4.853946 
1 1 1   12   11   35 o   27.113   2.0578  273.582   42.713  467.587   94.422  223.668   47.893   31.963   3.3269   22.264   2.4227 9.699203 4.115554 
1 1 1   12   11   36 o   30.149   1.8077  404.393   47.195  444.614   77.094  380.285   59.686   31.272   2.7764   29.025   2.3159 2.246897 3.615447 
1 1 1   12   11   37 o   38.043   1.8580  665.618   60.912  620.115   96.741  695.505   78.404   36.837   2.9576   39.248   2.2497 -2.411282 3.716040 
1 1 1   12   12    0 o   39.293   2.3204  715.088   77.565  612.701  117.420  794.354  103.316   36.577   3.7023   42.008   2.7983 -0.000000 0.000000 
1 1 1   12   12    1 o  120.542   3.3241  6416.91  338.831  6665.22  579.909  6288.21  417.510  122.231   5.3431  118.853   3.9561 3.377892 6.648293 
1 1 1   12   12    2 o   97.715   2.8656  4243.36  236.733  4276.23  402.449  4225.96  292.735   97.962   4.6266   97.468   3.3824 0.4947128 5.731202 
1 1 1   12   12    3 o   49.541   2.0547  1087.72   83.966  1100.73  150.041  1081.79  101.317   49.743   3.3970   49.339   2.3126 0.4036255 4.109480 
1 1 1   12   12    4 o  225.460   6.4580 23741.50  1190.86 20608.29  2066.72 25298.81  1457.05  213.211   10.917  237.710   6.9031 -24.49962 12.91607 
1 1 1   12   12    5 o  108.119   2.5942  5202.19  249.039  5143.61  350.388  5261.99  354.028  107.504   3.6706  108.734   3.6668 -1.230286 5.188338 
1 1 1   12   12    6 o  144.317   4.7088  9355.79  601.232  9975.14  835.976  8692.19  865.323  149.344   6.3041  139.291   6.9963 10.05235 9.417545 
1 1 1   12   12    7 o  147.499   3.3151  9702.30  433.743  9163.06  611.153 10249.56  615.682  143.353   4.8013  151.645   4.5724 -8.291260 6.630176 
1 1 1   12   12    8 o  181.302   4.0221 14687.85  647.285 15070.16  912.919 14301.35  917.899  183.693   5.5970  178.911   5.7779 4.781647 8.044288 
1 1 1   12   12    9 o  193.335   5.0113 16415.72  814.519 15727.32  992.827 17832.91  1424.52  187.546   5.9618  199.125   8.0567 -11.57881 10.02269 
1 1 1   12   12   10 o  140.126   4.4144  8754.03  549.260  8754.03  549.260   0.0000   0.0000  140.126   4.4144  ?   ?       ?      ? 
1 1 1   12   12   11 o  303.978   6.4301 41771.30  1735.54 42125.08  2457.15 41419.07  2451.71  305.280   9.0646  302.676   9.1223 2.603455 12.86016 
1 1 1   12   12   12 o  170.296   3.3645 12856.77  500.110 13395.25  789.920 12496.53  646.088  173.180   5.1369  167.412   4.3463 5.768341 6.728901 
1 1 1   12   12   13 o   84.585   2.1461  3184.01  161.025  3003.98  226.620  3367.60  228.845   82.166   3.1062   87.005   2.9622 -4.839615 4.292165 
1 1 1   12   12   14 o  103.061   3.5372  4728.36  323.699   0.0000   0.0000  4728.36  323.699  ?   ?   103.061   3.5372      ?      ? 
1 1 1   12   12   15 o  127.436   3.3177  7339.71  325.330  7060.65  642.991  7435.73  377.171  125.620   5.7645  129.251   3.2864 -3.630981 6.635466 
1 1 1   12   12   16 o   69.539   2.7706  2158.95  170.469  2114.67  250.407  2197.20  232.723   68.860   4.0954   70.218   3.7326 -1.357590 5.541116 
1 1 1   12   12   17 o   67.451   2.7547  2037.43  164.050  1934.91  241.541  2125.22  223.510   65.851   4.1309   69.052   3.6453 -3.200920 5.509327 
1 1 1   12   12   18 o   67.096   2.7616  2018.87  163.467  1906.84  241.233  2114.00  222.282   65.343   4.1577   68.849   3.6360 -3.505577 5.523288 
1 1 1   12   12   19 o  114.597   3.9487  5931.26  399.651  5393.17  576.110  6430.41  554.871  109.475   5.9266  119.719   5.2197 -10.24482 7.897456 
1 1 1   12   12   20 o   79.278   2.5985  2800.90  167.510  2829.76  306.778  2788.65  199.949   79.462   4.3479   79.094   2.8470 0.3681793 5.197083 
1 1 1   12   12   21 o   80.637   3.2369  2988.02  226.198  2412.20  334.624  3472.53  306.950   73.196   5.1486   88.079   3.9247 -14.88309 6.473896 
1 1 1   12   12   22 o   33.917   1.9840  507.959   49.027  522.308  106.561  504.105   55.219   34.173   3.5118   33.662   1.8474 0.5111122 3.968079 
1 1 1   12   12   23 o   52.184   1.7164  1227.62   78.642  1055.99  113.969  1383.63  108.655   48.643   2.6386   55.725   2.1959 -7.081650 3.432852 
1 1 1   12   12   24 o   86.259   2.8937  3437.06  200.384  3141.28  364.719  3564.95  239.825   83.257   4.9335   89.261   3.0258 -6.004211 5.787468 
1 1 1   12   12   25 o   67.166   2.3659  2025.27  129.652  2019.86  235.152  2027.64  155.408   66.964   3.9548   67.368   2.5980 -0.4043427 4.731757 
1 1 1   12   12   26 o   11.056   1.9127   59.733   16.654   42.858   36.002   64.327   18.785   10.094   3.3962   12.018   1.7603 -1.923569 3.825319 
1 1 1   12   12   27 o   75.118   2.0629  2524.97  137.062  2567.98  203.726  2489.40  185.257   75.674   3.0319   74.562   2.7982 1.111740 4.125797 
1 1 1   12   12   28 o   15.078   2.1516  109.760   26.265   88.470   46.249  119.895   31.910   13.770   3.7023   16.386   2.1931 -2.616129 4.303145 
1 1 1   12   12   29 o   55.815   1.7976  1378.23   88.416  1534.56  135.622  1262.69  116.600   58.520   2.6100   53.109   2.4726 5.411369 3.595211 
1 1 1   12   12   30 f   61.407   3.5327  1705.86  192.625   0.0000   0.0000  1705.86  192.625  ?   ?    61.407   3.5327      ?      ? 
1 1 1   12   12   31 o   48.498   2.1240  1067.52   89.948  1107.40  118.344  1012.96  138.411   49.650   2.6844   47.346   3.2923 2.303993 4.247992 
1 1 1   12   12   32 o   44.376   2.1234  879.112   82.722  830.596  107.946  948.142  128.760   42.947   2.8306   45.805   3.1658 -2.857571 4.246741 
1 1 1   12   12   33 o   71.301   3.1658  2392.96  196.242  2039.95  293.412  2678.68  263.972   66.107   4.9986   76.496   3.8863 -10.38905 6.331614 
1 1 1   12   12   34 o   35.656   2.1935  538.673   59.110  659.813  126.521  504.848   66.855   37.823   3.7673   33.490   2.2482 4.332390 4.387099 
1 1 1   12   12   35 o   31.065   2.5229  421.284   67.766  564.255  111.885  338.449   85.164   35.004   3.5998   27.127   3.5357 7.876921 5.045702 
1 1 1   12   12   36 o   30.499   2.3743  423.386   53.975  435.396  112.958  419.832   61.444   30.493   4.1719   30.505   2.2684 -0.1234818E-01 4.748693 
1 1 1   12   13    0 o   53.260   3.2695  1274.78  153.286   0.0000   0.0000  1274.78  153.286   53.260   3.2695   53.260   3.2695 -0.000000 0.000000 
1 1 1   12   13    1 o  144.222   4.0740  9528.34  487.132  8602.90  835.486 10004.98  599.595  138.610   6.7883  149.835   4.5067 -11.22508 8.148091 
1 1 1   12   13    2 o   28.619   1.5020  363.946   38.168  363.937   53.732  363.956   54.227   28.619   2.1144   28.620   2.1339 -0.5073547E-03 3.004045 
1 1 1   12   13    3 o   50.245   1.6505  1122.21   73.620  1138.19  103.521  1105.85  104.718   50.607   2.3037   49.882   2.3642 0.7254028 3.301029 
1 1 1   12   13    4 o  101.363   3.5818  4591.25  321.645  4933.69  453.980  4246.10  455.774  105.184   4.8607   97.543   5.2622 7.641373 7.163636 
1 1 1   12   13    5 o  418.325   10.333 78461.91  3659.48 88745.67  6345.25 73336.63  4479.52  436.177   16.383  400.473   12.597 35.70398 20.66640 
1 1 1   12   13    6 o   57.157   2.1577  1415.80  101.670  1356.81  121.623  1552.65  185.255   55.249   2.4792   59.066   3.5322 -3.816692 4.315447 
1 1 1   12   13    7 o   96.753   3.4748  4211.72  295.944  4582.04  405.503  3789.67  432.896  101.380   4.5046   92.126   5.2920 9.253967 6.949557 
1 1 1   12   13    8 o  136.398   4.5550  8381.35  548.418  9115.81  760.447  7585.37  791.655  142.740   5.9998  130.056   6.8552 12.68471 9.109964 
1 1 1   12   13    9 o   28.568   1.8849  349.060   43.616  330.690   51.351  396.635   82.641   27.278   2.1200   29.858   3.1171 -2.579224 3.769749 
1 1 1   12   13   10 o  131.180   3.8345  7764.05  414.947  7894.87  503.762  7487.99  731.791  133.079   4.2631  129.281   6.3748 3.798630 7.668934 
1 1 1   12   13   11 o  271.756   7.3821 34456.08  1654.00 36087.41  2027.25 31208.07  2860.52  282.970   8.0683  260.541   12.365 22.42896 14.76425 
1 1 1   12   13   12 o  103.642   2.4384  4781.39  224.375  4795.81  320.038  4767.44  314.660  103.794   3.4725  103.490   3.4242 0.3036499 4.876815 
1 1 1   12   13   13 o  143.956   3.8959  9265.02  470.343  9249.54  810.836  9272.87  577.416  143.709   6.3542  144.202   4.5095 -0.4928741 7.791812 
1 1 1   12   13   14 o  237.891   7.2135 25752.68  1522.81 24577.43  2139.61 26959.11  2167.81  232.292   10.373  243.489   10.027 -11.19708 14.42700 
1 1 1   12   13   15 o   68.979   2.7626  2119.67  168.682  2141.09  249.139  2101.54  229.210   69.290   4.0493   68.668   3.7592 0.6219482 5.525260 
1 1 1   12   13   16 o   70.775   2.4704  2334.47  143.453  2537.74  177.008  1945.44  244.872   75.526   2.6394   66.025   4.1768 9.501137 4.940895 
1 1 1   12   13   17 o  158.125   5.0135 11287.97  703.789 11532.06  1007.05 11054.94  983.971  159.792   7.0975  156.458   7.0827 3.334915 10.02697 
1 1 1   12   13   18 o   51.081   2.4817  1277.22   95.213  945.003  180.661  1404.99  112.035   45.963   4.4267   56.200   2.2451 -10.23755 4.963437 
1 1 1   12   13   19 o   66.072   2.4352  1976.67  128.493  1886.52  239.087  2013.28  152.368   64.911   4.1481   67.233   2.5523 -2.321114 4.870405 
1 1 1   12   13   20 o  102.724   3.4766  4729.05  316.588  5069.95  463.305  4430.44  433.614  106.186   4.9138   99.262   4.9197 6.924210 6.953282 
1 1 1   12   13   21 o   58.158   2.6027  1653.20  114.844  1233.37  215.018  1820.77  135.844   52.383   4.6227   63.934   2.3929 -11.55057 5.205353 
1 1 1   12   13   22 f  103.600   4.9881  4851.52  458.865   0.0000   0.0000  4851.52  458.865  ?   ?   103.600   4.9881      ?      ? 
1 1 1   12   13   23 o   81.256   2.1643  2954.56  156.046  2935.39  224.435  2972.50  217.113   80.988   3.1209   81.523   2.9993 -0.5351563 4.328516 
1 1 1   12   13   24 o   33.728   2.0067  527.837   53.470  465.993   99.046  553.275   63.522   32.221   3.4618   35.235   2.0303 -3.013695 4.013301 
1 1 1   12   13   25 o   31.648   1.6156  452.721   44.496  414.080   68.439  481.014   58.562   30.444   2.5317   32.851   2.0076 -2.406467 3.231127 
1 1 1   12   13   26 o   69.597   1.9711  2163.22  121.353  2229.30  180.694  2108.91  163.787   70.542   2.8848   68.651   2.6869 1.890305 3.942229 
1 1 1   12   13   27 o   32.388   1.4983  468.691   43.027  456.473   62.014  480.032   59.748   31.975   2.1842   32.800   2.0514 -0.8255959 2.996519 
1 1 1   12   13   28 o   37.385   1.6427  629.782   51.800  607.926   87.476  641.585   64.283   36.842   2.6740   37.929   1.9087 -1.087700 3.285358 
1 1 1   12   13   29 o   37.661   1.9927  639.914   66.127  662.559   89.162  612.232   98.582   38.436   2.6125   36.887   3.0098 1.549316 3.985496 
1 1 1   12   13   30 o   55.920   3.3775  1413.01  167.709   0.0000   0.0000  1413.01  167.709  ?   ?    55.920   3.3775      ?      ? 
1 1 1   12   13   31 o   66.696   2.4125  1994.42  139.368  1928.24  177.204  2101.73  225.655   65.389   3.0520   68.004   3.7370 -2.615005 4.824952 
1 1 1   12   13   32 o   26.665   2.1809  323.886   51.049  340.569   68.407  302.918   76.689   27.488   2.8027   25.842   3.3421 1.645712 4.361770 
1 1 1   12   13   33 o   9.3891   2.9112   39.846   26.789   0.0000   0.0000   39.846   26.789  ?   ?    9.3891   2.9112      ?      ? 
1 1 1   12   13   34 o   57.085   2.7925  1511.70  139.803  1496.46  214.274  1522.99  184.477   56.639   4.2605   57.531   3.6112 -0.8919678 5.585079 
1 1 1   12   13   35 o   14.728   2.3160   93.637   22.725  112.961   58.709   90.232   24.646   15.284   4.1975   14.172   1.9586 1.112445 4.631931 
1 1 1   12   13   36 o   41.433   1.6603  781.569   60.231  740.125   91.748  812.957   79.845   40.391   2.5582   42.475   2.1171 -2.083969 3.320556 
1 1 1   12   14    0 o  172.001   7.5650 13283.51  1150.29   0.0000   0.0000 13283.51  1150.29  172.001   7.5650  172.001   7.5650 -0.000000 0.000000 
1 1 1   12   14    1 f   71.232   2.3187  2226.53  140.814  2151.06  174.698  2366.51  237.917   69.552   2.8288   72.913   3.6748 -3.360832 4.637483 
1 1 1   12   14    2 o   90.716   2.2376  3661.12  180.210  3574.01  254.492  3748.74  255.221   89.631   3.1976   91.800   3.1310 -2.168678 4.475287 
1 1 1   12   14    3 o   59.321   1.7902  1565.28   94.230  1626.11  132.924  1503.83  133.601   60.482   2.4751   58.160   2.5870 2.321995 3.580330 
1 1 1   12   14    4 o   80.334   2.1045  2870.73  150.106  2895.63  211.571  2845.50  212.999   80.686   2.9531   79.982   2.9992 0.7038193 4.208980 
1 1 1   12   14    5 o   99.338   3.0739  4466.76  251.539  4213.90  442.290  4587.64  305.810   97.150   5.1272  101.527   3.3922 -4.377106 6.147794 
1 1 1   12   14    6 o  135.641   3.6639  7954.25  419.804  9057.60  733.775  7417.37  511.847  142.309   5.8069  128.973   4.4695 13.33539 7.327796 
1 1 1   12   14    7 o   42.165   2.0822  792.360   70.986  794.521   84.510  787.184  130.815   42.280   2.2511   42.051   3.5035 0.2290688 4.164334 
1 1 1   12   14    8 o  196.722   6.1845 17496.94  1079.02 18135.42  1510.26 16831.18  1542.18  200.490   8.4835  192.953   9.0011 7.537308 12.36890 
1 1 1   12   14    9 o  116.006   2.6914  5995.03  277.119  5774.13  390.313  6219.57  393.517  113.845   3.8611  118.166   3.7504 -4.321236 5.382756 
1 1 1   12   14   10 o   31.940   1.6059  463.951   44.393  562.743   61.424  355.926   64.231   35.587   1.9439   28.293   2.5567 7.293896 3.211719 
1 1 1   12   14   11 o  118.048   3.3266  6120.12  327.711  5942.61  397.493  6496.82  579.054  115.507   3.8756  120.589   5.4079 -5.081856 6.653206 
1 1 1   12   14   12 o   49.513   2.2338  1096.46   97.634  1158.92  133.592  1024.86  143.044   51.041   2.9477   47.984   3.3573 3.056843 4.467650 
1 1 1   12   14   13 o  229.335   6.0895 23785.53  1171.66 23804.06  2016.82 23776.08  1439.48  228.702   9.9315  229.967   7.0494 -1.265366 12.17902 
1 1 1   12   14   14 o   67.404   2.3965  1986.68  135.356  1916.01  164.604  2134.28  237.872   65.619   2.8250   69.188   3.8719 -3.568779 4.792958 
1 1 1   12   14   15 o   45.157   2.3748  900.231   94.648  982.134  143.816  837.652  125.710   46.948   3.4499   43.366   3.2646 3.582378 4.749679 
1 1 1   12   14   16 o   97.669   3.4398  4281.02  297.139  4131.03  435.413  4411.75  406.511   96.023   5.1067   99.315   4.6097 -3.292366 6.879504 
1 1 1   12   14   17 o  102.253   3.5613  4690.76  322.886  4631.41  467.549  4744.88  446.441  101.605   5.1823  102.901   4.8860 -1.296471 7.122507 
1 1 1   12   14   18 o  138.787   4.6564  8777.13  570.929  8022.87  823.049  9476.69  792.640  132.833   6.9781  144.741   6.1674 -11.90849 9.312889 
1 1 1   12   14   19 o   64.791   2.9470  1955.02  162.854  1468.95  244.600  2342.05  218.264   57.171   4.8183   72.410   3.3947 -15.23946 5.894053 
1 1 1   12   14   20 o   22.220   2.0323  199.986   34.625  261.580   73.663  182.517   39.230   24.191   3.4293   20.248   2.1820 3.943460 4.064592 
1 1 1   12   14   21 o   55.847   2.3206  1390.04  115.076   0.0000   0.0000  1390.04  115.076  ?   ?    55.847   2.3206      ?      ? 
1 1 1   12   14   22 o  152.932   4.6029 11064.41  571.840  9864.62  1009.08 11631.99  694.041  145.528   7.8090  160.336   4.8749 -14.80789 9.205745 
1 1 1   12   14   23 o   43.005   2.0905  862.466   71.611  745.871  130.089  913.159   85.777   40.751   3.5952   45.259   2.1344 -4.508289 4.181056 
1 1 1   12   14   24 o   60.751   1.7960  1645.33   96.783  1740.47  140.498  1559.42  133.512   62.420   2.5349   59.083   2.5449 3.337173 3.592000 
1 1 1   12   14   25 o   66.604   1.9759  2009.28  115.468  1757.52  169.254  2228.46  157.927   62.604   3.0448   70.605   2.5190 -8.001366 3.951727 
1 1 1   12   14   26 f   60.581   1.8272  1630.27   97.722  1746.51  148.038  1540.49  130.094   62.466   2.6690   58.696   2.4961 3.769951 3.654317 
1 1 1   12   14   27 o   35.008   1.5958  552.270   49.160  491.937   71.706  605.775   67.527   33.171   2.4345   36.846   2.0640 -3.674568 3.191676 
1 1 1   12   14   28 o   31.139   1.7559  442.460   46.657  402.739   75.483  467.018   59.353   29.945   2.8389   32.333   2.0673 -2.388823 3.511841 
1 1 1   12   14   29 o   17.640   1.9308  159.822   24.455  179.402   28.769  108.826   46.429   20.062   1.6150   15.219   3.5077 4.843121 3.861597 
1 1 1   12   14   30 o   59.445   2.3390  1552.94  110.553  1699.28  213.891  1499.60  129.141   61.077   3.9439   57.813   2.5157 3.264034 4.677969 
1 1 1   12   14   32 o   45.267   3.3306  931.293  133.873   0.0000   0.0000  931.293  133.873  ?   ?    45.267   3.3306      ?      ? 
1 1 1   12   14   33 o   28.758   1.7982  374.266   44.135  372.093   73.127  375.511   55.354   28.621   2.8774   28.896   2.1574 -0.2743855 3.596395 
1 1 1   12   14   34 o   47.442   1.8825  1028.26   77.741  973.997  120.705  1066.72  101.624   46.258   2.9387   48.625   2.3537 -2.366837 3.765061 
1 1 1   12   14   35 o   30.518   1.9390  429.635   50.001  401.380   83.186  445.618   62.564   29.604   3.1646   31.433   2.2416 -1.829502 3.878035 
1 1 1   12   15    0 o   90.708   3.2432  3682.32  259.394  3832.23  378.097  3549.03  356.528   92.453   4.6322   88.963   4.5403 -0.000000 0.000000 
1 1 1   12   15    1 o  147.686   4.0381  9751.47  501.180  9748.32  616.425  9757.61  860.830  147.821   4.6963  147.551   6.5704 0.2698822 8.076199 
1 1 1   12   15    2 o  109.805   3.1532  5340.58  292.581  5261.40  360.693  5492.91  500.291  108.694   3.7372  110.916   5.0798 -2.221565 6.306405 
1 1 1   12   15    3 o  111.381   2.6703  5525.48  264.039  5388.21  372.736  5663.73  374.084  109.988   3.8165  112.773   3.7358 -2.784584 5.340589 
1 1 1   12   15    4 o   73.621   1.9968  2411.55  130.478  2476.72  183.869  2345.45  185.186   74.626   2.7748   72.617   2.8720 2.008995 3.993518 
1 1 1   12   15    5 o  186.227   4.0587 15521.22  670.429 14678.48  946.945 16368.19  949.319  181.120   5.8881  191.335   5.5877 -10.21498 8.117376 
1 1 1   12   15    6 o  128.797   4.2847  7428.27  489.974  7534.34  691.919  7321.58  693.940  129.729   6.0067  127.866   6.1120 1.863548 8.569501 
1 1 1   12   15    7 o  274.242   8.5049 34517.44  2069.94 35753.23  2926.19 33279.72  2928.47  279.324   11.798  269.159   12.253 10.16479 17.00977 
1 1 1   12   15    8 o  210.910   6.5565 20133.84  1227.34 20516.15  1721.76 19738.87  1750.02  213.018   9.1027  208.802   9.4390 4.215912 13.11309 
1 1 1   12   15    9 o   65.610   2.2576  1943.46  125.612  1817.18  207.942  2016.02  157.619   63.884   3.6658   67.335   2.6362 -3.451305 4.515238 
1 1 1   12   15   10 o   47.537   1.6658  1004.02   70.288  965.376   98.264  1044.50  100.580   46.601   2.3747   48.474   2.3368 -1.873089 3.331656 
1 1 1   12   15   11 o  211.718   6.5321 20318.31  1227.86 20185.79  1721.58 20455.51  1751.73  211.039   9.1871  212.397   9.2883 -1.357269 13.06426 
1 1 1   12   15   12 o   70.286   2.2825  2199.62  136.852  2199.14  227.652  2199.90  171.249   70.253   3.6494   70.320   2.7426 -0.6732178E-01 4.565089 
1 1 1   12   15   13 o   50.409   2.0497  1134.71   86.763  1142.70  106.797  1119.20  148.797   50.691   2.3727   50.127   3.3430 0.5644150 4.099461 
1 1 1   12   15   14 o   61.062   2.2332  1695.14  113.402  1765.03  139.582  1559.44  194.503   62.989   2.4956   59.136   3.7042 3.853264 4.466444 
1 1 1   12   15   15 o   69.326   2.5787  2215.12  141.942  1982.32  261.977  2311.86  168.878   66.583   4.4311   72.070   2.6390 -5.487045 5.157448 
1 1 1   12   15   16 o   86.846   2.9045  3458.78  203.016  3160.77  368.405  3588.75  243.291   83.957   4.9418   89.736   3.0533 -5.778831 5.808962 
1 1 1   12   15   17 o   10.145   1.6030   48.850   14.109   36.797   22.639   56.506   18.042   9.0174   2.6512   11.272   1.8026 -2.254812 3.205937 
1 1 1   12   15   18 o   40.425   2.2369  737.753   75.802  703.406  129.235  755.767   93.592   39.662   3.6696   41.187   2.5591 -1.525024 4.473835 
1 1 1   12   15   19 o   18.438   2.5751  199.154   29.571   91.804   74.468  219.250   32.220   14.670   4.8841   22.205   1.6341 -7.535312 5.150235 
1 1 1   12   15   20 o   85.171   2.7706  3266.75  191.841  3229.47  349.323  3282.85  229.556   84.633   4.6484   85.710   3.0163 -1.077377 5.541276 
1 1 1   12   15   21 o  134.673   4.1612  8573.02  453.146  7505.48  802.492  9072.76  549.059  127.472   7.0899  141.874   4.3584 -14.40234 8.322444 
1 1 1   12   15   22 o   47.638   2.2528  1012.13   95.291   0.0000   0.0000  1012.13   95.291  ?   ?    47.638   2.2528      ?      ? 
1 1 1   12   15   23 o   54.181   2.0531  1277.00   97.047  1126.81  123.921  1515.20  156.061   50.195   2.7804   58.167   3.0215 -7.972881 4.106112 
1 1 1   12   15   24 o   33.887   1.4756  508.046   42.287  525.801   72.295  498.813   52.135   34.310   2.3730   33.464   1.7546 0.8465996 2.951214 
1 1 1   12   15   25 o   50.044   1.7155  1125.86   75.705  1046.21  111.248  1194.56  103.318   48.363   2.5906   51.725   2.2495 -3.362587 3.430943 
1 1 1   12   15   26 o   46.748   1.7067  968.153   70.225  1041.05  108.067  914.867   92.392   48.243   2.5228   45.253   2.2993 2.989605 3.413376 
1 1 1   12   15   27 o   47.836   2.2682  1023.17   96.341   0.0000   0.0000  1023.17   96.341  ?   ?    47.836   2.2682      ?      ? 
1 1 1   12   15   28 o   40.043   2.4612  714.433   84.114  763.034  141.742  688.015  104.504   40.987   3.8946   39.098   3.0102 1.889359 4.922318 
1 1 1   12   15   29 o   38.419   2.2616  651.776   64.683  693.351  137.239  639.903   73.340   39.021   3.9609   37.818   2.1841 1.203773 4.523129 
1 1 1   12   15   30 o   42.570   1.9943  806.979   71.624  788.110   88.003  844.002  123.272   41.928   2.3638   43.212   3.2127 -1.284439 3.988605 
1 1 1   12   15   32 o   51.532   1.8458  1188.87   83.295  1263.88  130.570  1137.40  108.163   52.829   2.7835   50.235   2.4249 2.594078 3.691585 
1 1 1   12   15   33 o   39.383   2.2107  702.683   77.038  650.775  103.796  766.348  114.951   37.786   3.0936   40.981   3.1590 -3.195480 4.421487 
1 1 1   12   15   34 o   19.682   2.1502  163.963   35.207  215.330   64.879  142.523   41.916   21.642   3.3761   17.722   2.6636 3.919985 4.300328 
1 1 1   12   15   35 o   6.9465   2.1442  -4.7816   24.732 -60.3667   50.773   12.511   28.319   6.6411   3.1576   7.2519   2.9017 -0.6108751 4.288379 
1 1 1   12   16    0 o  283.083   8.7166 36411.77  2180.94 35683.63  3097.17 37127.95  3071.63  280.166   12.507  286.000   12.145 -0.000000 0.000000 
1 1 1   12   16    1 o   96.524   2.3860  4149.68  204.328  4339.55  288.816  3959.43  289.110   98.741   3.2941   94.306   3.4525 4.435356 4.771921 
1 1 1   12   16    2 o   23.431   1.8842  247.701   37.495  257.074   47.139  231.556   61.868   24.050   2.2074   22.813   3.0542 1.236546 3.768401 
1 1 1   12   16    3 o  133.178   3.8806  8214.34  425.598  8776.62  523.784  7121.76  730.140  140.316   4.2040  126.040   6.5240 14.27623 7.761151 
1 1 1   12   16    4 o  113.294   2.7095  5720.80  272.269  5400.02  384.402  6043.73  385.694  110.095   3.9322  116.493   3.7287 -6.397453 5.418980 
1 1 1   12   16    5 o  181.951   5.1780 15302.62  772.801 16094.43  943.499 13688.48  1347.09  189.748   5.5999  174.153   8.7113 15.59567 10.35593 
1 1 1   12   16    6 o  112.019   3.1694  5483.53  297.534  5270.33  361.626  5930.29  523.478  108.789   3.7436  115.249   5.1153 -6.460083 6.338873 
1 1 1   12   16    7 o   48.180   2.1553  1038.30   84.488  1018.63  153.528  1046.85  101.188   47.831   3.6149   48.529   2.3482 -0.6983833 4.310653 
1 1 1   12   16    8 o  101.716   3.5206  4606.74  317.978   0.0000   0.0000  4606.74  317.978  ?   ?   101.716   3.5206      ?      ? 
1 1 1   12   16    9 o  132.300   4.3564  7859.91  510.737  8164.87  709.653  7532.22  735.631  135.016   5.9194  129.585   6.3932 5.430893 8.712782 
1 1 1   12   16   10 f   63.613   2.1759  1800.77  118.041  1802.74  196.546  1799.65  147.632   63.617   3.4794   63.608   2.6139 0.8926392E-02 4.351838 
1 1 1   12   16   11 o  109.140   2.6268  5310.78  254.472  5143.75  359.801  5477.96  359.953  107.416   3.7723  110.864   3.6565 -3.448463 5.253628 
1 1 1   12   16   12 o  136.818   3.1331  8362.01  380.606  8481.04  538.607  8243.29  537.910  137.796   4.4020  135.840   4.4596 1.955826 6.266216 
1 1 1   12   16   13 o   71.481   2.4204  2317.97  144.179  2400.44  177.529  2158.19  247.109   73.435   2.7226   69.527   4.0027 3.908455 4.840852 
1 1 1   12   16   14 o   75.696   2.4925  2579.46  157.836  2628.08  194.180  2484.79  270.966   76.819   2.8467   74.573   4.0921 2.246124 4.984908 
1 1 1   12   16   15 o   90.752   2.8863  3701.67  213.655  3640.26  386.453  3728.69  256.404   90.070   4.8320   91.435   3.1581 -1.364830 5.772558 
1 1 1   12   16   16 o  104.851   3.0064  4813.60  267.211  4564.66  328.093  5304.03  460.507  101.045   3.6568  108.657   4.7730 -7.611725 6.012791 
1 1 1   12   16   17 o   15.793   2.3750  158.906   27.159   28.942   66.489  184.935   29.755   11.191   4.4567   20.395   1.6431 -9.203340 4.749945 
1 1 1   12   16   18 o   59.174   2.0352  1520.38  103.664  1403.30  129.398  1730.17  173.209   56.107   2.5973   62.242   3.1340 -6.135193 4.070420 
1 1 1   12   16   19 o   30.753   2.1244  432.151   49.337  404.509   99.491  441.165   56.815   30.032   3.7310   31.475   2.0329 -1.443308 4.248831 
1 1 1   12   16   20 o   34.109   1.9996  562.752   55.126  397.809   91.170  657.809   69.211   29.790   3.4466   38.428   2.0283 -8.637693 3.999150 
1 1 1   12   16   21 o   15.197   2.4066  103.070   32.475   0.0000   0.0000  103.070   32.475  ?   ?    15.197   2.4066      ?      ? 
1 1 1   12   16   22 o   47.512   2.2589  1059.47   80.873  920.633  160.154  1107.00   93.697   45.196   3.9907   49.828   2.1177 -4.631516 4.517793 
1 1 1   12   16   23 o   75.562   2.6648  2598.78  163.915  2507.83  295.711  2639.12  196.940   74.366   4.4782   76.759   2.8895 -2.392326 5.329516 
1 1 1   12   16   24 o   33.209   1.7381  491.403   49.436  498.612   81.742  487.246   62.074   33.372   2.7585   33.046   2.1154 0.3256569 3.476299 
1 1 1   12   16   25 o   41.420   2.2471  763.237   70.078  785.351  145.259  756.529   80.004   41.678   3.9251   41.162   2.1889 0.5159378 4.494150 
1 1 1   12   16   26 o   79.626   2.5869  2768.20  168.085  3113.60  313.185  2628.45  199.206   82.746   4.2625   76.505   2.9324 6.240402 5.173812 
1 1 1   12   16   27 o   54.154   2.1750  1369.71   99.439  1517.69  127.114  1136.34  159.631   58.202   2.4596   50.106   3.5879 8.095634 4.350028 
1 1 1   12   16   28 o   25.824   1.7387  285.867   38.738  355.543   64.861  247.233   48.298   28.149   2.5950   23.498   2.3148 4.650482 3.477370 
1 1 1   12   16   29 o   37.811   2.1455  645.254   71.189  648.508   93.938  640.864  109.108   37.969   2.7863   37.653   3.2634 0.3157578 4.291095 
1 1 1   12   16   30 o   34.238   2.5534  526.693   76.313  571.000  121.343  497.703   98.154   35.352   3.8656   33.125   3.3371 2.227432 5.106792 
1 1 1   12   16   31 o   22.083   2.7580  210.594   39.673  256.813   99.421  201.841   43.267   22.977   5.0139   21.189   2.2996 1.787992 5.516092 
1 1 1   12   16   32 o   14.813   5.0421   99.392   79.360   99.392   79.360   0.0000   0.0000   14.813   5.0421  ?   ?       ?      ? 
1 1 1   12   16   33 o   47.242   1.8697  1011.58   76.839  1015.15  121.482  1009.19   99.204   47.211   2.8979   47.272   2.3634 -0.6107330E-01 3.739461 
1 1 1   12   16   34 o   43.242   1.8796  854.198   70.175  826.949  112.175  871.718   89.950   42.552   2.9689   43.932   2.3059 -1.380440 3.759165 
1 1 1   12   17    0 o   78.753   2.9886  2771.89  207.185  3008.00  303.598  2566.07  283.447   81.912   4.1993   75.595   4.2536 -0.000000 0.000000 
1 1 1   12   17    1 o   52.147   1.7424  1209.85   80.551  1126.45  113.568  1294.27  114.268   50.335   2.5410   53.959   2.3849 -3.623886 3.484883 
1 1 1   12   17    2 o   87.494   2.2398  3406.43  173.996  3354.29  246.036  3458.59  246.098   86.822   3.1914   88.165   3.1436 -1.342400 4.479660 
1 1 1   12   17    3 o  108.539   3.2428  5331.27  294.141  5490.78  362.610  5024.37  502.976  111.039   3.6777  106.038   5.3419 5.000374 6.485525 
1 1 1   12   17    4 o   51.578   2.4573  1182.76  112.542  1182.76  112.542   0.0000   0.0000   51.578   2.4573  ?   ?       ?      ? 
1 1 1   12   17    5 o   97.044   2.9016  4098.99  235.946  3911.66  286.336  4495.25  416.450   93.730   3.4404  100.358   4.6733 -6.627724 5.803126 
1 1 1   12   17    6 o   54.761   1.7822  1333.89   86.631  1366.73  122.180  1300.70  122.851   55.440   2.4819   54.081   2.5583 1.358513 3.564373 
1 1 1   12   17    7 o   90.883   3.0407  3779.76  225.930  3942.32  274.260  3436.52  398.527   94.096   3.2825   87.671   5.1194 6.424721 6.081371 
1 1 1   12   17    8 o   95.668   3.3102  4076.01  281.191   0.0000   0.0000  4076.01  281.191  ?   ?    95.668   3.3102      ?      ? 
1 1 1   12   17    9 o   75.733   4.2188  2559.76  283.699   0.0000   0.0000  2559.76  283.699  ?   ?    75.733   4.2188      ?      ? 
1 1 1   12   17   10 o  248.879   7.6491 28532.19  1688.01 26725.32  2378.27 30366.46  2396.24  240.676   11.129  257.083   10.497 -16.40721 15.29828 
1 1 1   12   17   11 o  130.380   2.9696  7593.96  343.721  7793.90  487.149  7395.74  485.047  132.098   4.1532  128.662   4.2457 3.435730 5.939254 
1 1 1   12   17   12 o   38.247   1.9502  658.123   62.427  672.320   76.881  630.646  106.955   38.878   2.2271   37.617   3.2021 1.261593 3.900437 
1 1 1   12   17   13 o   21.543   1.9745  208.077   34.928  210.331   42.164  203.147   62.352   21.744   2.1839   21.342   3.2903 0.4019642 3.949095 
1 1 1   12   17   14 o   10.977   2.8070   44.714   34.101   41.779   57.657   46.293   42.291   11.270   4.2400   10.685   3.6796 0.5847073 5.613952 
1 1 1   12   17   15 o   87.780   2.8078  3385.08  204.795  3272.45  247.205  3631.52  365.658   85.615   3.2518   89.945   4.5784 -4.329865 5.615676 
1 1 1   12   17   16 o   44.741   1.8521  873.222   71.294  820.443   89.150  966.859  118.746   42.923   2.3391   46.559   2.8723 -3.636906 3.704235 
1 1 1   12   17   17 o   71.249   2.5678  2311.36  146.610  2183.55  270.377  2364.59  174.489   69.694   4.3691   72.805   2.6991 -3.111450 5.135597 
1 1 1   12   17   18 o   58.146   1.7086  1508.19   88.181  1463.19  124.975  1552.81  124.441   57.278   2.4573   59.015   2.3747 -1.736881 3.417239 
1 1 1   12   17   19 o   77.950   3.1253  3183.06  182.255  1757.43  310.818  3930.09  224.995   62.099   5.6368   93.801   2.7013 -31.70172 6.250694 
1 1 1   12   17   20 o   70.167   2.6747  2200.09  166.647   0.0000   0.0000  2200.09  166.647  ?   ?    70.167   2.6747      ?      ? 
1 1 1   12   17   21 o   30.473   2.5104  497.052   45.353  321.584  106.646  535.793   50.111   26.251   4.7500   34.695   1.6266 -8.444019 5.020792 
1 1 1   12   17   22 o   46.978   2.4444  969.590   99.736  1100.04  162.307  890.451  126.419   49.416   3.6990   44.541   3.1964 4.874443 4.888763 
1 1 1   12   17   23 o   68.281   2.3800  2009.75  131.623  2307.82  249.688  1895.04  154.892   71.488   3.9335   65.074   2.6806 6.413406 4.760071 
1 1 1   12   17   24 o   51.013   1.7379  1155.21   78.312  1244.72  118.300  1085.38  104.481   52.749   2.5257   49.277   2.3879 3.472176 3.475794 
1 1 1   12   17   25 o   34.253   1.9316  524.247   58.535  506.801   78.951  545.545   87.230   33.633   2.6437   34.873   2.8170 -1.240513 3.863223 
1 1 1   12   17   26 o   48.553   2.0215  1065.55   84.349  1084.62  107.197  1034.54  136.678   49.205   2.4535   47.902   3.2134 1.302731 4.042967 
1 1 1   12   17   27 o   39.341   1.4886  701.375   51.276  792.425   70.326  598.034   74.922   42.131   1.8799   36.550   2.3085 5.581589 2.977122 
1 1 1   12   17   28 o  109.540   3.3262  5503.12  309.464  5446.85  384.815  5606.13  520.656  109.323   3.9642  109.758   5.3423 -0.4356003 6.652460 
1 1 1   12   17   29 o   44.133   2.6006  895.429  100.353  830.454  152.453  945.109  133.307   42.595   4.0308   45.671   3.2873 -3.075672 5.201296 
1 1 1   12   17   30 o   41.222   1.6043  758.556   58.339  890.592   85.860  645.319   79.513   44.555   2.1703   37.890   2.3634 6.664890 3.208685 
1 1 1   12   17   31 o   16.306   2.8245  155.618   35.031   44.832   92.372  174.228   37.859   12.931   5.2170   19.680   2.1665 -6.749506 5.648975 
1 1 1   12   17   32 o   6.7099   3.2435 -90.1425   58.750 -90.1425   58.750   0.0000   0.0000   6.7099   3.2435  ?   ?       ?      ? 
1 1 1   12   17   33 o   44.192   1.8277  872.383   70.464  953.197  112.414  820.080   90.437   45.788   2.7649   42.597   2.3910 3.191021 3.655372 
1 1 1   12   18    0 o   91.042   3.2842  3709.55  263.508  3996.42  383.125  3452.03  363.002   94.410   4.5951   87.675   4.6936 -0.000000 0.000000 
1 1 1   12   18    1 o   54.814   1.7366  1334.24   84.459  1386.97  122.338  1286.22  116.745   55.847   2.4670   53.781   2.4447 2.065887 3.473172 
1 1 1   12   18    2 o  165.094   4.4686 12019.24  620.379 11587.91  757.396 12898.62  1081.44  160.937   5.3001  169.250   7.1960 -8.312714 8.937160 
1 1 1   12   18    3 o   48.640   2.1657  1030.42   86.863  994.033  104.072  1113.99  157.703   47.277   2.4791   50.003   3.5519 -2.726357 4.331483 
1 1 1   12   18    4 o   61.026   2.2621  1676.81  116.168  1718.67  144.009  1598.83  196.562   62.158   2.6092   59.893   3.6960 2.264641 4.524235 
1 1 1   12   18    5 o  112.857   3.3077  5722.21  313.151  5788.79  385.622  5593.27  536.619  113.946   3.8113  111.768   5.4071 2.178864 6.615370 
1 1 1   12   18    6 o  183.012   5.6746 15013.90  922.142 15013.90  922.142   0.0000   0.0000  183.012   5.6746  ?   ?       ?      ? 
1 1 1   12   18    7 o  102.395   3.0695  4756.03  262.859  4457.35  448.041  4912.80  324.591   99.797   5.0561  104.992   3.4817 -5.195717 6.138947 
1 1 1   12   18    8 o   73.476   2.3963  2376.81  149.848  2508.18  253.765  2306.48  185.677   74.978   3.8117   71.974   2.9053 3.003960 4.792679 
1 1 1   12   18    9 o  180.471   5.0813 14857.55  759.973 14363.98  1327.53 15098.16  926.883  177.605   8.4179  183.337   5.6936 -5.731461 10.16259 
1 1 1   12   18   10 o   33.984   2.4515  505.373   72.252  683.550  110.052  370.391   95.788   39.163   3.1647   28.806   3.7449 10.35658 4.903041 
1 1 1   12   18   11 o   54.321   2.4626  1338.45  116.634  1580.20  161.865  1077.40  168.207   59.538   3.0618   49.103   3.8579 10.43493 4.925226 
1 1 1   12   18   12 o  132.446   4.4318  7865.35  521.201  7865.35  521.201   0.0000   0.0000  132.446   4.4318  ?   ?       ?      ? 
1 1 1   12   18   13 o   36.731   2.4300  608.362   77.974  567.508  119.229  638.894  103.071   35.620   3.7697   37.841   3.0675 -2.221352 4.860043 
1 1 1   12   18   14 o   51.226   2.4413  1168.80  111.045  1168.80  111.045   0.0000   0.0000   51.226   2.4413  ?   ?       ?      ? 
1 1 1   12   18   15 o   48.568   2.3263  1050.68  100.324  1050.68  100.324   0.0000   0.0000   48.568   2.3263  ?   ?       ?      ? 
1 1 1   12   18   16 f   81.272   2.1251  2960.23  152.882  2743.67  218.846  3166.65  213.662   78.335   3.1463   84.209   2.8575 -5.873817 4.250210 
1 1 1   12   18   17 o  106.755   3.0328  5082.28  274.576  4965.84  339.425  5302.76  467.059  105.217   3.6331  108.292   4.8572 -3.075348 6.065629 
1 1 1   12   18   18 o   90.419   3.3237  3664.44  266.851   0.0000   0.0000  3664.44  266.851  ?   ?    90.419   3.3237      ?      ? 
1 1 1   12   18   19 f   33.761   1.7282  526.668   47.849  460.168   82.940  559.842   58.580   32.069   2.9127   35.454   1.8608 -3.384808 3.456365 
1 1 1   12   18   20 o   15.217   1.8529  106.159   24.221   89.703   34.618  121.940   33.901   13.903   2.8981   16.530   2.3097 -2.626621 3.705871 
1 1 1   12   18   21 o   39.869   2.4015  762.788   66.205  637.343  145.689  795.435   74.322   37.501   4.3752   42.238   1.9817 -4.736633 4.803052 
1 1 1   12   18   22 o  102.232   3.5850  4760.85  324.770  4972.15  478.094  4579.81  442.551  104.279   5.1633  100.185   4.9748 4.094460 7.169973 
1 1 1   12   18   23 o   41.780   1.5015  785.609   55.234  858.046   75.884  703.993   80.549   43.863   1.9483   39.698   2.2851 4.165657 3.002974 
1 1 1   12   18   24 o   47.630   2.0554  1058.28   82.164  1166.07  104.103  880.232  133.802   51.072   2.2956   44.189   3.4101 6.882576 4.110764 
1 1 1   12   18   25 o   94.311   3.0774  4241.33  241.814  4714.45  305.643  3449.62  395.376  102.181   3.3687   86.441   5.1511 15.73907 6.154853 
1 1 1   12   18   26 o   13.916   2.8292   89.005   37.050   72.681   50.620  107.841   54.376   12.704   4.0116   15.128   3.9905 -2.424179 5.658392 
1 1 1   12   18   27 o   70.947   2.5079  2286.51  151.177  2297.88  188.650  2266.10  252.729   71.412   2.9751   70.482   4.0382 0.9301834 5.015823 
1 1 1   12   18   28 o   33.605   2.4834  502.666   72.749  659.063  110.987  384.852   96.329   38.146   3.2767   29.064   3.7326 9.081800 4.966811 
1 1 1   12   18   29 o   25.940   2.3134  305.799   53.045  307.802   71.857  303.400   78.634   26.062   3.1051   25.818   3.4301 0.2446022 4.626804 
1 1 1   12   18   30 o   12.772   2.5770   70.680   27.040   89.501   56.588   65.111   30.781   13.799   4.2233   11.745   2.9543 2.054762 5.154078 
1 1 1   12   18   31 o   8.7298   2.5185  -9.7650   33.799   49.845   52.450 -52.0979   44.200   11.221   4.0751   6.2390   2.9605 4.981683 5.036920 
1 1 1   12   18   32 o   37.999   1.8584  657.939   60.706  641.886   98.345  667.822   77.162   37.518   2.9521   38.480   2.2583 -0.9617233 3.716797 
1 1 1   12   18   33 o   26.857   2.6892  326.059   60.586  366.642  106.892  306.851   73.540   27.870   4.3193   25.844   3.2046 2.026142 5.378304 
1 1 1   12   19    0 o  211.022   6.5214 20152.29  1215.65 21187.09  1729.05 19140.78  1709.49  216.491   9.0303  205.553   9.4110 -0.000000 0.000000 
1 1 1   12   19    1 o  130.669   3.6571  7560.75  400.160  7394.76  487.867  7902.01  699.528  128.680   4.2698  132.658   5.9387 -3.977921 7.314289 
1 1 1   12   19    2 o  154.869   4.3569 10799.11  561.990 10834.38  685.939 10727.09  980.164  155.588   4.9651  154.149   7.1610 1.438599 8.713858 
1 1 1   12   19    3 o   68.819   2.0030  2108.94  122.336  2188.89  173.201  2029.34  172.819   70.124   2.7816   67.514   2.8828 2.610489 4.005968 
1 1 1   12   19    4 o   96.955   2.4092  4191.91  207.289  4029.27  293.260  4354.32  293.043   95.067   3.4741   98.843   3.3389 -3.776031 4.818444 
1 1 1   12   19    5 o   96.409   2.3862  4143.71  204.261  4100.23  289.073  4187.06  288.664   95.902   3.3946   96.917   3.3543 -1.014877 4.772342 
1 1 1   12   19    6 o   61.024   2.5738  1670.69  138.502  1877.21  194.611  1458.74  197.155   64.887   3.3777   57.160   3.8844 7.726807 5.147602 
1 1 1   12   19    7 o   46.918   2.3019  980.644   95.700  896.268  133.353  1070.24  137.418   44.833   3.3498   49.003   3.1581 -4.170246 4.603793 
1 1 1   12   19    8 o   44.946   1.9635  893.721   75.240  921.347  126.242  878.502   93.701   45.462   3.1273   44.430   2.3751 1.031208 3.926985 
1 1 1   12   19    9 o   75.471   2.0604  2539.00  137.979  2669.10  196.503  2412.47  193.790   77.384   2.8598   73.559   2.9670 3.825233 4.120837 
1 1 1   12   19   10 o   97.150   3.7758  4252.43  322.808  3537.70  447.069  5030.95  466.595   88.525   5.6875  105.775   4.9679 -17.24989 7.551670 
1 1 1   12   19   12 o   74.277   3.9364  2470.09  259.621  2470.09  259.621   0.0000   0.0000   74.277   3.9364  ?   ?       ?      ? 
1 1 1   12   19   13 o   67.987   4.1335  2072.95  249.536  2072.95  249.536   0.0000   0.0000   67.987   4.1335  ?   ?       ?      ? 
1 1 1   12   19   14 o  105.142   3.6190  4952.50  337.872  4952.50  337.872   0.0000   0.0000  105.142   3.6190  ?   ?       ?      ? 
1 1 1   12   19   15 o   65.332   2.2404  1861.42  123.672  1761.11  151.205  2064.15  214.954   62.806   2.7113   67.858   3.5675 -5.051403 4.480840 
1 1 1   12   19   16 o   94.926   2.8190  3937.52  228.676  3653.61  282.690  4475.03  388.964   90.251   3.5276   99.600   4.3981 -9.349464 5.637969 
1 1 1   12   19   17 o   44.278   1.8054  865.487   67.128  906.208  116.765  845.384   82.041   45.007   2.9218   43.548   2.1217 1.458172 3.610866 
1 1 1   12   19   18 o   63.822   2.1915  1830.23  118.305  1806.58  199.729  1843.02  146.836   63.415   3.5470   64.230   2.5746 -0.8144760 4.382908 
1 1 1   12   19   19 o   56.756   2.3053  1448.92  104.706  1437.62  195.984  1453.43  123.866   56.468   3.9087   57.044   2.4455 -0.5751495 4.610644 
1 1 1   12   19   20 o   72.033   1.9735  2339.31  125.297  2065.09  180.158  2596.21  174.377   67.871   2.9894   76.195   2.5774 -8.323364 3.947062 
1 1 1   12   19   21 o   64.312   2.4197  1832.99  124.552  1926.65  236.321  1796.97  146.560   65.252   4.0787   63.372   2.6045 1.879765 4.839372 
1 1 1   12   19   22 o   37.014   1.7804  649.628   53.783  725.772   66.779  509.055   90.734   40.349   1.8639   33.679   3.0341 6.670128 3.560850 
1 1 1   12   19   23 o   66.253   2.3478  1987.14  133.879  2016.32  170.399  1940.06  216.410   67.018   2.8635   65.489   3.7215 1.528580 4.695673 
1 1 1   12   19   24 o   33.772   1.9927  515.236   59.362  544.455   80.996  481.329   87.253   34.839   2.6182   32.704   3.0046 2.134872 3.985338 
1 1 1   12   19   25 o   55.591   2.1473  1350.36  101.668  1254.20  125.147  1537.01  174.351   52.858   2.6664   58.325   3.3666 -5.467030 4.294577 
1 1 1   12   19   26 o   77.061   2.6408  2705.42  173.105  2723.83  216.454  2672.75  288.337   77.686   3.1379   76.436   4.2483 1.249443 5.281533 
1 1 1   12   19   27 o   72.246   4.3320  2398.66  277.904  2398.66  277.904   0.0000   0.0000   72.246   4.3320  ?   ?       ?      ? 
1 1 1   12   19   28 o   43.496   1.7898  850.682   67.911  854.787  106.545  847.873   88.134   43.531   2.7565   43.462   2.2838 0.6866074E-01 3.579619 
1 1 1   12   19   29 o   15.604   2.3366  132.591   24.294   81.016   59.496  142.910   26.613   13.335   4.3621   17.873   1.6769 -4.537865 4.673297 
1 1 1   12   19   30 o   59.831   2.4732  1685.01  125.551  1809.87  159.821  1483.76  202.903   63.133   2.8510   56.530   4.0422 6.602638 4.946500 
1 1 1   12   19   31 o   10.115   2.6053   36.482   26.787   50.315   55.055   32.192   30.661   11.344   4.1666   8.8865   3.1287 2.457052 5.210503 
1 1 1   12   19   32 o   22.161   2.1747  220.824   42.270  179.176   56.034  275.822   64.392   19.754   3.1945   24.569   2.9516 -4.814766 4.349376 
1 1 1   12   20    0 o   48.538   3.7852  1067.84  160.858  1067.84  160.858   0.0000   0.0000   48.538   3.7852   48.538   3.7852 -0.000000 0.000000 
1 1 1   12   20    1 o  158.476   4.3191 11193.75  574.008 10947.45  701.070 11694.66  999.779  156.230   5.0537  160.723   7.0055 -4.493607 8.638147 
1 1 1   12   20    2 o   65.526   1.9454  1913.10  113.120  1837.21  160.152  1988.66  159.802   64.225   2.8083   66.828   2.6930 -2.603394 3.890869 
1 1 1   12   20    3 o   40.562   1.6159  734.716   57.673  710.975   86.852  753.441   77.134   39.967   2.4473   41.156   2.1107 -1.189629 3.231781 
1 1 1   12   20    4 o   69.697   2.3977  2164.52  141.189  2178.70  240.234  2157.04  174.507   69.816   3.8752   69.578   2.8246 0.2381744 4.795360 
1 1 1   12   20    5 o  141.897   4.6022  9133.76  578.508  8415.16  817.010  9856.33  819.262  136.182   6.7565  147.612   6.2505 -11.43028 9.204332 
1 1 1   12   20    6 o   30.764   1.6388  421.763   44.722  404.917   63.759  438.077   62.744   30.157   2.3811   31.372   2.2524 -1.215265 3.277660 
1 1 1   12   20    7 o   51.090   2.0797  1141.08   90.633  1085.48  112.195  1245.50  153.761   49.362   2.5597   52.818   3.2785 -3.455616 4.159469 
1 1 1   12   20    8 o   93.753   2.9426  4013.82  229.677  4170.30  282.929  3711.42  393.311   96.642   3.2971   90.863   4.8749 5.778488 5.885138 
1 1 1   12   20    9 o  101.707   3.5038  4654.23  316.236  4452.77  445.862  4858.19  448.602   99.466   5.0482  103.947   4.8603 -4.480927 7.007662 
1 1 1   12   20   10 o   45.796   1.8942  934.946   75.456  935.123   97.397  934.681  119.337   45.820   2.3939   45.772   2.9362 0.4791641E-01 3.788410 
1 1 1   12   20   11 o  103.817   3.6577  4868.84  336.765  4759.74  484.918  4970.48  468.044  102.643   5.3205  104.990   5.0206 -2.347023 7.315313 
1 1 1   12   20   13 o   51.730   2.0904  1187.28   91.321  1168.29  112.482  1224.00  156.414   51.178   2.4752   52.281   3.3694 -1.102623 4.180811 
1 1 1   12   20   14 o   22.667   1.9430  244.975   32.351  258.930   37.210  201.768   65.475   24.120   1.7374   21.213   3.4760 2.906813 3.886041 
1 1 1   12   20   15 o   34.148   2.1377  552.748   57.966  599.539   69.864  449.371  103.845   36.673   2.1455   31.624   3.6982 5.049540 4.275472 
1 1 1   12   20   16 o   40.783   2.2337  746.864   80.351  759.839  108.152  730.879  120.044   41.203   2.9561   40.364   3.3494 0.8389511 4.467328 
1 1 1   12   20   17 o   13.985   2.3142  109.262   27.900  134.829   32.131   30.908   56.249   17.390   2.0808   10.580   4.1342 6.810028 4.628329 
1 1 1   12   20   18 o   57.238   1.7507  1463.69   88.862  1471.81  129.158  1456.39  122.449   57.380   2.5350   57.096   2.4152 0.2832794 3.501374 
1 1 1   12   20   19 o   21.708   1.6293  210.716   31.361  201.029   44.789  220.034   43.926   21.213   2.3778   22.202   2.2282 -0.9884377 3.258619 
1 1 1   12   20   20 o   24.904   1.6298  280.760   35.441  225.074   50.586  334.441   49.668   22.430   2.5399   27.378   2.0431 -4.948498 3.259634 
1 1 1   12   20   21 o  101.084   3.1345  4511.67  256.617  4967.91  481.893  4331.08  303.180  104.106   5.2130   98.062   3.4819 6.044014 6.268920 
1 1 1   12   20   22 o   65.422   2.3870  1988.07  132.194  2154.86  168.142  1718.09  213.920   69.301   2.7324   61.542   3.9147 7.759487 4.773972 
1 1 1   12   20   23 o   60.018   2.7863  1618.08  148.487  1618.08  148.487   0.0000   0.0000   60.018   2.7863  ?   ?       ?      ? 
1 1 1   12   20   24 f  127.958   3.9429  7824.54  417.034  8242.39  514.133  7020.80  713.059  134.292   4.3116  121.625   6.6026 12.66701 7.885744 
1 1 1   12   20   25 o   64.278   2.7961  1893.53  158.604  1725.84  229.858  2045.92  219.126   61.434   4.2137   67.122   3.6766 -5.688240 5.592204 
1 1 1   12   20   26 o   27.741   1.5413  338.395   36.184  365.465   62.331  324.636   44.439   28.529   2.4606   26.953   1.8568 1.575281 3.082551 
1 1 1   12   20   27 o   56.747   1.7204  1445.70   86.624  1518.66  125.018  1378.33  120.138   58.126   2.4223   55.369   2.4436 2.756592 3.440712 
1 1 1   12   20   28 o   8.9858   1.9652   41.884   17.317 -28.7265   48.576   52.164   18.535   7.3657   3.3582   10.606   2.0422 -3.240272 3.930404 
1 1 1   12   20   29 o   28.858   1.7105  375.629   41.350  376.207   71.431  375.337   50.710   28.798   2.7935   28.919   1.9748 -0.1213512 3.421020 
1 1 1   12   20   30 o   32.258   4.2977  488.589  123.099  488.589  123.099   0.0000   0.0000   32.258   4.2977  ?   ?       ?      ? 
1 1 1   12   20   31 o   33.251   2.1662  505.431   63.880  491.572   87.822  521.002   93.090   32.783   3.0170   33.719   3.1091 -0.9363747 4.332316 
1 1 1   12   21    0 o   12.397   3.4225   96.352   39.117   62.569   58.315  123.989   52.744   9.8144   5.1195   14.979   4.5437 -0.000000 0.000000 
1 1 1   12   21    1 o   45.835   2.1959  949.598   79.973  909.965  150.218  965.274   94.474   45.106   3.7506   46.564   2.2849 -1.458153 4.391797 
1 1 1   12   21    2 o   96.384   3.4272  4149.94  293.314   0.0000   0.0000  4149.94  293.314  ?   ?    96.384   3.4272      ?      ? 
1 1 1   12   21    3 o  112.075   3.8408  5669.57  381.797  5891.04  535.488  5440.58  544.510  114.353   5.2737  109.797   5.5851 4.555725 7.681511 
1 1 1   12   21    4 o   70.748   2.4899  2288.07  146.412  2085.79  250.600  2392.90  180.405   68.231   4.1363   73.265   2.7731 -5.033470 4.979876 
1 1 1   12   21    5 o   64.866   1.9474  1882.61  111.698  1706.29  159.308  2053.10  156.654   61.853   2.9006   67.879   2.5991 -6.025692 3.894724 
1 1 1   12   21    6 o   22.480   1.7525  225.099   34.894  247.026   49.980  204.248   48.738   23.551   2.3900   21.410   2.5637 2.141136 3.504993 
1 1 1   12   21    7 o  148.811   4.2130 10113.01  523.369 10276.50  642.705  9791.18  901.720  151.141   4.7890  146.482   6.9327 4.659271 8.425960 
1 1 1   12   21    8 o   16.576   2.3520  134.441   31.972  153.877   39.592   98.010   54.206   18.583   2.3994   14.569   4.0460 4.014453 4.703980 
1 1 1   12   21    9 o  111.494   3.2553  5543.82  306.198  5423.16  376.366  5780.01  526.586  109.958   3.8548  113.029   5.2468 -3.070755 6.510613 
1 1 1   12   21   10 o   42.229   2.3631  795.041   88.609  795.041   88.609   0.0000   0.0000   42.229   2.3631  ?   ?       ?      ? 
1 1 1   12   21   11 o   43.208   3.6088  837.319  138.455  837.319  138.455   0.0000   0.0000   43.208   3.6088  ?   ?       ?      ? 
1 1 1   12   21   12 o   28.979   2.0543  395.087   48.556  433.045   59.829  321.847   83.107   31.170   2.1617   26.788   3.4939 4.382458 4.108575 
1 1 1   12   21   14 o   28.297   2.2889  343.381   56.180  266.435   71.765  465.180   90.290   24.373   3.3160   32.221   3.1559 -7.847416 4.577716 
1 1 1   12   21   15 o   93.363   3.3790  3978.67  275.681  3142.39  385.217  4856.63  394.701   83.049   5.2238  103.678   4.2874 -20.62981 6.757973 
1 1 1   12   21   16 o   19.756   1.5802  174.180   27.718  171.153   39.014  177.265   39.386   19.583   2.2437   19.930   2.2256 -0.3474293 3.160306 
1 1 1   12   21   17 o   28.229   1.9860  351.941   42.344  347.604   48.358  366.196   87.670   27.923   1.9504   28.534   3.4602 -0.6109467 3.972002 
1 1 1   12   21   18 o   19.944   1.4849  176.885   25.695  174.697   32.907  180.303   41.130   19.797   1.8720   20.091   2.3055 -0.2943535 2.969795 
1 1 1   12   21   19 f   35.379   1.4705  564.727   45.613  610.122   61.502  509.235   67.998   36.994   1.8723   33.764   2.2680 3.229336 2.941002 
1 1 1   12   21   20 o   17.371   2.8428  160.913   32.551   94.998   88.519  171.220   35.004   15.155   5.3175   19.588   2.0126 -4.432897 5.685600 
1 1 1   12   21   21 o   57.730   2.0540  1488.84  105.293  1488.84  105.293   0.0000   0.0000   57.730   2.0540  ?   ?       ?      ? 
1 1 1   12   21   22 o   12.002   2.8489   61.017   35.821   51.882   48.562   71.919   53.052   11.278   3.9396   12.726   4.1163 -1.448285 5.697742 
1 1 1   12   21   23 o   59.827   2.3566  1632.49  119.388  1669.09  149.069  1567.03  199.374   60.939   2.7549   58.715   3.8242 2.224045 4.713161 
1 1 1   12   21   24 o   55.802   1.9938  1327.37   94.895  1671.75  164.337  1155.10  116.231   60.885   3.0398   50.720   2.5808 10.16514 3.987591 
1 1 1   12   21   25 o   38.955   2.3114  670.452   78.947  824.489  123.151  562.986  102.863   42.664   3.2508   35.247   3.2867 7.416935 4.622780 
1 1 1   12   21   26 o   9.3114   2.2044   29.963   14.232   46.170   47.233   28.344   14.926   10.802   3.8746   7.8205   2.1036 2.981940 4.408834 
1 1 1   12   21   27 o   27.242   1.7757  334.670   42.587  339.040   64.751  331.338   56.535   27.369   2.6644   27.114   2.3482 0.2548275 3.551462 
1 1 1   12   21   28 o   61.699   2.3944  1680.72  119.752  1903.61  225.736  1593.42  141.269   64.084   3.9670   59.314   2.6823 4.770061 4.788720 
1 1 1   12   21   29 o   47.608   2.5278  1026.33  106.858  1026.33  106.858   0.0000   0.0000   47.608   2.5278  ?   ?       ?      ? 
1 1 1   12   21   30 o   32.692   2.1997  493.951   63.251  543.249   87.002  438.686   92.117   34.522   2.8382   30.861   3.3616 3.660975 4.399480 
1 1 1   12   22    0 o   28.520   2.5166  379.364   60.864  372.130   88.476  385.863   83.860   28.190   3.7137   28.850   3.3972 -0.000000 0.000000 
1 1 1   12   22    1 o   74.751   2.4893  2473.83  157.178  2584.49  269.900  2417.04  193.347   75.919   4.0038   73.584   2.9592 2.334961 4.978655 
1 1 1   12   22    2 o   18.456   1.8731  151.572   30.697   0.0000   0.0000  151.572   30.697  ?   ?    18.456   1.8731      ?      ? 
1 1 1   12   22    3 o   56.824   2.2521  1419.99  106.276  1508.53  189.563  1379.41  128.344   58.032   3.6787   55.616   2.5989 2.415672 4.504147 
1 1 1   12   22    4 o   40.806   1.6927  742.748   61.277  723.976   87.822  760.558   85.540   40.299   2.4543   41.313   2.3319 -1.013805 3.385410 
1 1 1   12   22    5 o   53.781   1.7906  1290.15   85.490  1282.15  122.047  1297.85  119.786   53.614   2.5637   53.947   2.5006 -0.3332863 3.581297 
1 1 1   12   22    6 o   23.127   2.0930  234.603   40.761  225.636   49.802  252.798   70.941   22.492   2.4936   23.763   3.3621 -1.270765 4.185966 
1 1 1   12   22    7 o   43.352   2.2485  904.413   78.876  1038.03   98.365  663.749  132.012   48.257   2.2956   38.447   3.8669 9.809666 4.496994 
1 1 1   12   22    8 o   55.536   2.2675  1415.69  104.798  1490.17  129.558  1274.73  178.238   57.789   2.5249   53.284   3.7672 4.504913 4.535071 
1 1 1   12   22    9 o   24.095   2.4334  259.020   52.062  259.020   52.062   0.0000   0.0000   24.095   2.4334  ?   ?       ?      ? 
1 1 1   12   22   11 o   39.103   2.0100  682.434   66.454  679.186   82.186  688.568  112.941   39.013   2.3725   39.194   3.2452 -0.1814423 4.020002 
1 1 1   12   22   12 o   87.426   3.2152  3460.84  248.835  3121.84  348.457  3813.59  355.460   82.988   4.7288   91.865   4.3577 -8.877258 6.430477 
1 1 1   12   22   13 o   23.258   2.8690  242.075   59.250  242.075   59.250   0.0000   0.0000   23.258   2.8690  ?   ?       ?      ? 
1 1 1   12   22   14 o   66.359   3.8374  1985.33  226.115   0.0000   0.0000  1985.33  226.115  ?   ?    66.359   3.8374      ?      ? 
1 1 1   12   22   15 o   50.061   2.6676  1143.74  116.954  956.384  168.672  1317.22  162.308   45.988   4.1306   54.134   3.3766 -8.146694 5.335146 
1 1 1   12   22   16 o   16.916   2.6715  122.094   35.312  108.565   40.854  162.052   70.212   15.283   3.1161   18.548   4.3401 -3.264921 5.342908 
1 1 1   12   22   17 o   59.554   2.2810  1576.82  114.294  1540.82  140.028  1648.68  197.830   58.658   2.6884   60.449   3.6857 -1.791092 4.561993 
1 1 1   12   22   18 o  114.076   3.8395  5880.32  388.916  5880.32  388.916   0.0000   0.0000  114.076   3.8395  ?   ?       ?      ? 
1 1 1   12   22   19 o   38.295   2.3823  656.299   81.006  656.299   81.006   0.0000   0.0000   38.295   2.3823  ?   ?       ?      ? 
1 1 1   12   22   20 o   10.778   2.9371   53.932   28.875   53.932   28.875   0.0000   0.0000   10.778   2.9371  ?   ?       ?      ? 
1 1 1   12   22   21 o   45.333   2.1565  921.163   83.761  909.067  105.156  942.160  138.544   45.010   2.6311   45.657   3.4174 -0.6463394 4.312949 
1 1 1   12   22   22 o   22.472   1.5339  224.523   30.346  215.554   40.037  236.632   46.521   21.957   2.0535   22.987   2.2792 -1.029869 3.067832 
1 1 1   12   22   23 o   33.765   1.6738  506.488   49.779  546.743   76.386  476.772   65.629   34.907   2.4644   32.623   2.2656 2.283409 3.347584 
1 1 1   12   22   24 o   35.531   1.7465  554.771   53.929  626.541   87.546  510.882   68.461   37.312   2.6424   33.750   2.2845 3.561905 3.493008 
1 1 1   12   22   25 o   43.984   2.2213  840.404   74.129  953.157  155.222  807.091   84.372   45.575   3.8357   42.394   2.2413 3.180603 4.442550 
1 1 1   12   22   26 o   40.706   1.5630  751.500   55.239  716.297   86.639  775.612   71.704   39.834   2.4495   41.578   1.9422 -1.744095 3.126031 
1 1 1   12   22   27 o   84.450   2.7532  3210.44  201.255  2916.44  253.258  3714.25  331.529   79.617   3.5824   89.284   4.1818 -9.666916 5.506462 
1 1 1   12   22   28 o   31.462   2.8919  450.900   80.788  450.900   80.788   0.0000   0.0000   31.462   2.8919  ?   ?       ?      ? 
1 1 1   12   22   29 o   14.297   2.3073   80.069   27.145   52.379   31.857  153.450   51.861   10.602   3.1523   17.991   3.3703 -7.388795 4.614691 
1 1 1   12   23    0 o   45.991   3.4607  959.297  139.487   0.0000   0.0000  959.297  139.487   45.991   3.4607   45.991   3.4607 -0.000000 0.000000 
1 1 1   12   23    1 o   15.132   2.4987  108.707   32.155   96.272   53.320  115.815   40.310   14.423   4.0154   15.842   2.9749 -1.418910 4.997365 
1 1 1   12   23    2 o   7.5861   1.8832   23.542   15.712   31.490   17.973  -2.2272   32.362   8.2950   2.3391   6.8772   2.9521 1.417814 3.766447 
1 1 1   12   23    3 o   36.690   1.6585  600.305   54.028  606.708   76.667  593.990   76.150   36.884   2.3409   36.495   2.3499 0.3892670 3.316910 
1 1 1   12   23    4 o   64.530   2.4226  1879.85  128.511  1831.74  228.618  1902.07  155.384   63.801   4.0355   65.258   2.6815 -1.457748 4.845208 
1 1 1   12   23    5 o   84.674   3.3651  3250.12  252.563  3074.18  360.316  3420.08  354.122   82.359   4.9270   86.988   4.5847 -4.629082 6.730145 
1 1 1   12   23    6 o   54.999   2.2319  1369.59  101.438  1396.72  123.451  1313.18  177.982   55.937   2.4855   54.060   3.7078 1.877449 4.463773 
1 1 1   12   23    7 o   67.887   2.7913  2060.50  168.260  2060.50  168.260   0.0000   0.0000   67.887   2.7913  ?   ?       ?      ? 
1 1 1   12   23    8 o   29.713   1.9833  393.394   52.327  393.394   52.327   0.0000   0.0000   29.713   1.9833  ?   ?       ?      ? 
1 1 1   12   23    9 o   51.835   2.5816  1212.97  118.217  1142.83  172.891  1274.55  162.007   50.383   3.8646   53.287   3.4240 -2.903847 5.163205 
1 1 1   12   23   10 o  115.359   3.4996  6141.03  335.702  6331.74  412.537  5767.19  577.588  118.548   3.9191  112.171   5.7990 6.377159 6.999117 
1 1 1   12   23   11 o   34.740   2.3642  539.120   72.632  512.776   97.567  571.867  108.778   33.803   3.2506   35.676   3.4338 -1.872601 4.728351 
1 1 1   12   23   12 o   72.194   2.8928  2356.29  184.676  2085.67  257.679  2642.10  264.810   67.872   4.2757   76.517   3.8976 -8.644737 5.785517 
1 1 1   12   23   13 o   54.337   2.0874  1271.12   95.086  1174.87  114.843  1480.93  169.557   51.264   2.5229   57.410   3.3262 -6.145374 4.174757 
1 1 1   12   23   14 o   51.604   2.5180  1190.83  115.377  1190.83  115.377   0.0000   0.0000   51.604   2.5180  ?   ?       ?      ? 
1 1 1   12   23   15 o   37.608   3.5301  637.284  117.882   0.0000   0.0000  637.284  117.882  ?   ?    37.608   3.5301      ?      ? 
1 1 1   12   23   16 o   15.362   1.8876  106.104   24.885  114.927   38.842   99.962   32.409   15.771   2.8798   14.952   2.4411 0.8195333 3.775162 
1 1 1   12   23   17 o   58.774   2.3230  1562.43  113.990  1574.68  139.636  1537.95  197.360   59.270   2.6533   58.278   3.8139 0.9917336 4.646039 
1 1 1   12   23   18 o   35.085   2.4111  551.252   75.113  551.252   75.113   0.0000   0.0000   35.085   2.4111  ?   ?       ?      ? 
1 1 1   12   23   19 o   47.317   2.4856  1003.37  104.433  1003.37  104.433   0.0000   0.0000   47.317   2.4856  ?   ?       ?      ? 
1 1 1   12   23   20 o   44.705   1.7033  898.659   67.376  839.832   97.156  953.161   93.517   43.269   2.5287   46.140   2.2826 -2.870964 3.406565 
1 1 1   12   23   21 o   10.533   1.7294   58.375   16.411   21.883   28.752   76.008   19.986   8.0139   2.9982   13.052   1.7246 -5.037666 3.458832 
1 1 1   12   23   22 o   92.121   3.4222  3849.52  279.935   0.0000   0.0000  3849.52  279.935  ?   ?    92.121   3.4222      ?      ? 
1 1 1   12   23   23 o   38.135   1.5379  648.037   51.920  715.414   76.752  591.194   70.498   39.953   2.1635   36.316   2.1862 3.637470 3.075756 
1 1 1   12   23   24 o   40.112   1.6530  723.706   58.788  671.836   82.249  777.882   84.059   38.629   2.3979   41.595   2.2759 -2.965736 3.306048 
1 1 1   12   23   25 f   11.164   1.9723   59.937   18.055   63.790   20.753   47.944   36.616   11.922   1.9604   10.406   3.4229 1.515703 3.944539 
1 1 1   12   23   26 o   17.971   2.0621  142.307   26.833  162.594   57.476  136.654   30.342   18.495   3.6294   17.447   1.9586 1.047972 4.124175 
1 1 1   12   23   27 o   41.510   2.1208  769.346   77.318  659.329  101.051  924.707  120.084   38.010   2.9940   45.010   3.0046 -6.999847 4.241697 
1 1 1   12   23   28 o   30.692   1.9536  426.496   50.168  421.622   61.318  436.365   87.251   30.556   2.2600   30.829   3.1873 -0.2736263 3.907226 
1 1 1   12   24    0 o   39.683   3.4507  809.911   91.907  1241.29  129.470  371.724  130.488   52.561   2.7921   26.805   6.3113 -0.000000 0.000000 
1 1 1   12   24    1 o   57.919   2.4053  1566.86  113.834  1681.37  139.458  1338.24  197.050   61.353   2.5599   54.484   4.0730 6.868816 4.810693 
1 1 1   12   24    2 o   44.946   2.2355  969.860   77.999  1055.25   92.911  766.032  143.549   48.648   2.1509   41.244   3.9197 7.404224 4.471084 
1 1 1   12   24    3 o   70.099   2.4909  2228.47  146.019  2273.43  179.716  2141.14  250.477   71.290   2.8390   68.907   4.0937 2.383293 4.981862 
1 1 1   12   24    4 o  106.137   3.7134  5133.93  349.638  4878.66  493.987  5390.19  494.941  103.426   5.3790  108.848   5.1209 -5.422462 7.426803 
1 1 1   12   24    5 o   48.660   2.1548  1055.79   87.787  1046.34  107.338  1074.87  152.560   48.403   2.4974   48.917   3.5123 -0.5143242 4.309692 
1 1 1   12   24    6 o   60.225   3.8538  1633.55  206.087  1633.55  206.087   0.0000   0.0000   60.225   3.8538  ?   ?       ?      ? 
1 1 1   12   24    7 o   62.617   3.9325  1767.83  218.647  1767.83  218.647   0.0000   0.0000   62.617   3.9325  ?   ?       ?      ? 
1 1 1   12   24    8 o   37.328   2.4923  634.714   81.432  527.943  117.423  733.642  113.028   34.216   3.8649   40.440   3.1477 -6.224121 4.984522 
1 1 1   12   24    9 o   16.023   2.4395  100.243   26.092   92.068   28.272  147.210   67.764   14.362   2.2169   17.684   4.3463 -3.322155 4.879069 
1 1 1   12   24   10 o   41.960   2.4053  792.071   89.352  798.908  122.095  784.187  131.113   42.176   3.2602   41.744   3.5373 0.4327316 4.810526 
1 1 1   12   24   11 o   9.8991   2.6967   24.119   29.909   15.828   34.582   48.728   59.581   8.1159   3.2198   11.682   4.3268 -3.566532 5.393301 
1 1 1   12   24   12 o   61.503   2.2017  1673.43  114.950  1615.50  141.880  1784.09  196.105   60.071   2.6599   62.935   3.5092 -2.863659 4.403406 
1 1 1   12   24   13 o   52.346   2.1945  1206.57   96.643  1158.55  117.948  1304.65  168.585   50.879   2.6108   53.814   3.5281 -2.935177 4.389026 
1 1 1   12   24   14 o   64.479   2.3638  1858.47  126.675  1835.52  153.720  1907.02  223.611   64.013   2.7044   64.945   3.8776 -0.9319458 4.727520 
1 1 1   12   24   15 o   37.525   3.2145  634.175  107.107  634.175  107.107   0.0000   0.0000   37.525   3.2145  ?   ?       ?      ? 
1 1 1   12   24   16 o   61.890   3.8998  1739.13  214.311   0.0000   0.0000  1739.13  214.311  ?   ?    61.890   3.8998      ?      ? 
1 1 1   12   24   17 o   55.023   3.4868  1368.98  170.355  1368.98  170.355   0.0000   0.0000   55.023   3.4868  ?   ?       ?      ? 
1 1 1   12   24   18 o   12.146   2.7023   64.140   27.833   64.913   30.840   60.745   64.627   11.783   2.9534   12.508   4.5264 -0.7253351 5.404698 
1 1 1   12   24   19 o   57.518   2.2980  1488.79  110.141  1477.25  134.160  1512.63  192.900   57.350   2.6346   57.686   3.7659 -0.3367119 4.595998 
1 1 1   12   24   20 o   54.991   1.7554  1365.55   85.149  1216.08  122.365  1505.88  118.562   52.014   2.6494   57.968   2.3034 -5.953602 3.510721 
1 1 1   12   24   21 f   76.732   2.1020  2662.43  142.715  2391.58  200.541  2940.35  203.144   72.714   3.1060   80.751   2.8331 -8.037285 4.204039 
1 1 1   12   24   22 o   23.519   1.9151  255.489   38.763  220.626   60.252  280.108   50.632   22.064   3.0755   24.975   2.2831 -2.911539 3.830284 
1 1 1   12   24   23 o   34.266   1.9968  501.175   56.584  452.219   67.254  619.799  104.688   31.673   2.3914   36.860   3.1986 -5.187517 3.993691 
1 1 1   12   24   24 o   16.287   2.1586  136.721   25.036   98.843   51.743  148.299   28.608   14.377   3.9374   18.197   1.7705 -3.819774 4.317131 
1 1 1   12   24   25 o   52.544   1.7630  1252.81   81.946  1193.49  119.335  1305.75  112.724   51.313   2.6191   53.776   2.3607 -2.462688 3.526021 
1 1 1   12   24   26 o   23.036   2.2704  241.466   46.148  228.305   61.308  258.671   70.099   22.344   3.0902   23.728   3.3271 -1.384480 4.540766 
1 1 1   12   24   27 o   14.646   4.7553  101.352   70.754  101.352   70.754   0.0000   0.0000   14.646   4.7553  ?   ?       ?      ? 
1 1 1   12   25    0 o   74.257   3.0233  2507.77  196.235  2165.51  277.521  2850.02  277.516   69.013   4.5749   79.501   3.9536 -0.000000 0.000000 
1 1 1   12   25    1 o   79.054   3.0507  2802.32  214.146  2802.32  214.146   0.0000   0.0000   79.054   3.0507  ?   ?       ?      ? 
1 1 1   12   25    2 o   51.463   3.5695  1210.67  162.601  1314.69  229.501  1105.82  230.406   53.751   4.8085   49.174   5.2768 4.576588 7.139087 
1 1 1   12   25    3 o   46.831   2.0304  927.769   78.378  845.224   92.987  1130.34  145.667   43.496   2.4076   50.167   3.2701 -6.671471 4.060786 
1 1 1   12   25    4 o   90.067   3.2949  3644.18  263.506  3644.18  263.506   0.0000   0.0000   90.067   3.2949  ?   ?       ?      ? 
1 1 1   12   25    5 o   81.834   3.1203  3004.72  226.735  3004.72  226.735   0.0000   0.0000   81.834   3.1203  ?   ?       ?      ? 
1 1 1   12   25    6 o   26.243   2.3307  315.754   49.576  325.753   59.627  293.362   89.228   26.996   2.4874   25.490   3.9423 1.506428 4.661457 
1 1 1   12   25    7 o   29.329   2.2682  346.939   55.674  273.430   66.526  518.751  101.706   24.690   3.0344   33.968   3.3721 -9.277348 4.536357 
1 1 1   12   25    8 o  108.383   5.3970  5391.89  519.394   0.0000   0.0000  5391.89  519.394  ?   ?   108.383   5.3970      ?      ? 
1 1 1   12   25    9 o   42.168   2.4804  804.597   92.200  835.735  124.674  767.012  136.973   43.115   3.2566   41.222   3.7422 1.893150 4.960792 
1 1 1   12   25   10 o   40.021   2.0317  671.706   68.367  585.093   82.278  864.888  122.879   36.162   2.5624   43.880   3.1537 -7.717487 4.063484 
1 1 1   12   25   11 o   43.431   2.0433  787.354   74.863  672.362   90.330  1039.59  133.785   38.755   2.6249   48.106   3.1320 -9.351242 4.086521 
1 1 1   12   25   12 o   42.592   2.1679  839.944   72.183  869.787   84.953  762.455  136.891   44.124   2.1683   41.059   3.7548 3.065571 4.335855 
1 1 1   12   25   13 o   61.588   2.3349  1681.28  121.262  1619.74  148.491  1804.48  210.099   60.064   2.7842   63.112   3.7491 -3.047794 4.669870 
1 1 1   12   25   14 o   16.981   2.4637  107.455   28.523   92.903   31.095  184.684   71.632   14.183   2.5633   19.778   4.2082 -5.594460 4.927438 
1 1 1   12   25   15 o   15.172   3.1748  107.526   41.397  107.526   41.397   0.0000   0.0000   15.172   3.1748  ?   ?       ?      ? 
1 1 1   12   25   16 o   34.381   3.2136  533.466   98.107  533.466   98.107   0.0000   0.0000   34.381   3.2136  ?   ?       ?      ? 
1 1 1   12   25   17 o   61.797   2.3984  1754.01  121.248  1797.81  146.644  1659.34  215.562   63.274   2.6101   60.320   4.0246 2.953869 4.796901 
1 1 1   12   25   18 o   63.571   2.8298  1845.24  158.601  1572.92  220.636  2136.42  228.144   58.609   4.2396   68.533   3.7491 -9.924118 5.659524 
1 1 1   12   25   19 o   18.999   2.0562  174.156   31.686  133.531   50.606  200.353   40.637   16.850   3.4969   21.148   2.1640 -4.298637 4.112335 
1 1 1   12   25   20 o   49.923   2.0721  1102.89   78.839  1081.18   90.304  1172.48  161.672   49.130   2.0700   50.716   3.5901 -1.585476 4.144128 
1 1 1   12   25   21 o   30.931   1.4733  428.712   37.822  427.546   45.940  431.166   66.635   30.925   1.6730   30.938   2.4256 -0.1291084E-01 2.946647 
1 1 1   12   25   22 o   31.864   1.5672  452.164   43.408  434.233   55.474  480.481   69.712   31.097   2.0090   32.631   2.4059 -1.534288 3.134455 
1 1 1   12   25   23 o   56.143   1.8861  1424.55   93.920  1511.52  136.507  1346.37  129.423   57.769   2.6612   54.517   2.6736 3.252335 3.772273 
1 1 1   12   25   24 o   43.053   2.0429  848.840   73.272  857.905   89.698  830.660  127.026   43.595   2.3172   42.511   3.3652 1.084270 4.085803 
1 1 1   12   25   25 o   8.9863   2.5573   18.174   31.744   30.584   43.177   3.5731   46.832   9.5479   3.6509   8.4247   3.5820 1.123151 5.114634 
1 1 1   12   26    0 o  103.114   5.2002  4831.04  473.366   0.0000   0.0000  4831.04  473.366  103.114   5.2002  103.114   5.2002 -0.000000 0.000000 
1 1 1   12   26    1 o   86.903   3.2797  3439.20  252.971  3324.01  357.592  3554.59  357.919   85.410   4.7151   88.396   4.5600 -2.986122 6.559424 
1 1 1   12   26    2 o   61.910   3.8904  1732.32  213.867  1732.32  213.867   0.0000   0.0000   61.910   3.8904  ?   ?       ?      ? 
1 1 1   12   26    3 o   95.167   3.4312  4077.47  289.944  4077.47  289.944   0.0000   0.0000   95.167   3.4312  ?   ?       ?      ? 
1 1 1   12   26    4 o   57.855   2.3198  1521.00  109.631  1546.84  132.096  1463.79  196.518   58.802   2.5300   56.908   3.8890 1.893845 4.639540 
1 1 1   12   26    5 o   33.140   2.1201  471.401   58.669  433.863   70.537  555.664  105.681   31.141   2.5509   35.140   3.3870 -3.998812 4.240149 
1 1 1   12   26    6 o   70.523   2.9454  2259.36  182.968  1915.88  256.173  2617.05  261.420   64.939   4.4427   76.107   3.8684 -11.16821 5.890809 
1 1 1   12   26    7 o   33.304   2.2796  533.105   62.017  395.057  102.204  613.557   78.023   29.560   3.8939   37.049   2.3717 -7.489040 4.559295 
1 1 1   12   26    8 o   71.959   2.4817  2274.89  150.554  2151.64  183.664  2527.35  262.857   69.220   2.9882   74.699   3.9630 -5.479431 4.963304 
1 1 1   12   26    9 f   9.8238   2.3884   41.729   22.378   8.8222   55.672   48.071   24.440   9.4760   3.9599   10.172   2.6716 -0.6955748 4.776831 
1 1 1   12   26   10 o   39.667   2.6283  713.101   92.495  679.766  130.818  746.425  130.798   38.721   3.8049   40.614   3.6270 -1.892632 5.256605 
1 1 1   12   26   11 o   13.647   2.4346   98.271   22.837  105.079   24.335   47.999   66.125   15.348   1.7857   11.946   4.5299 3.402070 4.869157 
1 1 1   12   26   12 o   60.058   2.3927  1644.08  119.293  1672.69  145.753  1586.03  207.622   61.046   2.6889   59.070   3.9584 1.976070 4.785334 
1 1 1   12   26   13 o   36.210   2.2201  598.583   65.986  611.650   79.931  570.622  116.925   36.947   2.4364   35.473   3.7121 1.474144 4.440265 
1 1 1   12   26   14 o   71.474   2.9231  2299.89  185.512  2299.89  185.512   0.0000   0.0000   71.474   2.9231  ?   ?       ?      ? 
1 1 1   12   26   15 o   21.126   2.6703  239.970   36.329  259.568   40.400  157.166   83.043   24.107   1.8873   18.144   4.9960 5.962839 5.340568 
1 1 1   12   26   16 o   27.130   2.3449  338.249   51.011  345.549   60.755  320.809   93.908   27.749   2.4657   26.510   3.9894 1.239174 4.689863 
1 1 1   12   26   17 o   47.361   3.4453  1018.60  144.889  1018.60  144.889   0.0000   0.0000   47.361   3.4453  ?   ?       ?      ? 
1 1 1   12   26   18 o   22.268   2.7079  225.069   51.058  208.418   64.560  252.877   83.431   21.414   3.3953   23.121   4.2193 -1.707094 5.415749 
1 1 1   12   26   19 o   7.3100   2.1283   9.2183   18.629   11.710   41.341   8.5833   20.868   8.4031   3.4526   6.2169   2.4897 2.186171 4.256632 
1 1 1   12   26   20 o   6.8354   2.7096   11.717   24.474   11.717   24.474   0.0000   0.0000   6.8354   2.7096  ?   ?       ?      ? 
1 1 1   12   26   21 o   23.983   1.5630  262.093   29.708  266.266   35.054  251.457   55.967   24.401   1.6179   23.565   2.6747 0.8355942 3.125967 
1 1 1   12   26   22 o   63.535   1.7540  1794.91   97.574  1651.04  126.020  2010.26  154.181   60.472   2.3469   66.597   2.6073 -6.125423 3.507997 
1 1 1   12   26   23 o   40.785   1.8894  724.989   61.211  689.959   71.262  823.561  119.542   39.165   2.0492   42.405   3.1748 -3.239971 3.778731 
1 1 1   12   26   24 f   12.895   2.4168   70.410   23.663   64.374   26.346   95.601   53.826   11.688   2.6051   14.102   4.0715 -2.414680 4.833598 
1 1 1   12   27    0 o   19.364   5.8633  209.357   87.962   0.0000   0.0000  209.357   87.962   19.364   5.8633   19.364   5.8633 -0.000000 0.000000 
1 1 1   12   27    1 o   26.975   3.7564  329.290   89.972  329.290   89.972   0.0000   0.0000   26.975   3.7564  ?   ?       ?      ? 
1 1 1   12   27    2 o   55.034   3.7641  1371.11  183.939  1371.11  183.939   0.0000   0.0000   55.034   3.7641  ?   ?       ?      ? 
1 1 1   12   27    3 o   86.522   3.3480  3443.80  255.098  3950.13  361.622  2942.26  359.910   93.075   4.3756   79.969   5.0686 13.10596 6.695993 
1 1 1   12   27    4 o   64.131   2.6264  1962.17  135.199  2130.18  164.306  1609.89  237.919   68.911   2.6852   59.352   4.5145 9.558472 5.252706 
1 1 1   12   27    5 o   31.210   3.8721  441.980  107.307   0.0000   0.0000  441.980  107.307  ?   ?    31.210   3.8721      ?      ? 
1 1 1   12   27    6 o   53.282   2.6885  1297.22  126.063  1463.86  176.105  1122.08  180.538   56.908   3.4851   49.656   4.0946 7.251934 5.376915 
1 1 1   12   27    7 o   42.373   2.1301  783.433   71.553  754.823   83.372  863.426  139.408   41.071   2.2861   43.675   3.5947 -2.604122 4.260111 
1 1 1   12   27    8 o   72.966   2.6568  2456.10  159.722  2533.22  194.683  2297.31  279.350   75.052   2.9213   70.880   4.4385 4.171394 5.313640 
1 1 1   12   27    9 o   23.809   2.2943  237.268   38.433  226.351   42.428  287.179   90.720   22.502   2.1235   25.117   4.0677 -2.614927 4.588666 
1 1 1   12   27   10 o   31.379   2.2797  414.319   59.826  361.870   71.613  535.485  108.846   28.370   2.8428   34.387   3.5647 -6.017622 4.559496 
1 1 1   12   27   11 o   17.356   3.4902  143.191   56.546  156.762   78.131  128.263   81.941   18.126   4.7843   16.586   5.0831 1.539743 6.980499 
1 1 1   12   27   12 f   59.021   2.7274  1565.93  142.935  1565.93  142.935   0.0000   0.0000   59.021   2.7274  ?   ?       ?      ? 
1 1 1   12   27   13 o   88.754   3.3854  3566.54  266.802  3566.54  266.802   0.0000   0.0000   88.754   3.3854  ?   ?       ?      ? 
1 1 1   12   27   14 o   36.456   2.1531  578.136   66.138  534.465   80.334  670.011  116.519   34.477   2.6241   38.435   3.4142 -3.957798 4.306111 
1 1 1   12   27   15 o   23.584   1.6479  261.015   32.687  296.728   42.027  206.338   52.002   25.767   1.8369   21.402   2.7365 4.365759 3.295801 
1 1 1   12   27   16 f   21.126   2.8398  211.099   50.249  218.733   63.582  198.400   82.010   21.950   3.2622   20.302   4.6493 1.647575 5.679606 
1 1 1   12   27   17 o   10.611   2.5531   52.790   23.763   52.790   23.763   0.0000   0.0000   10.611   2.5531  ?   ?       ?      ? 
1 1 1   12   27   18 o   22.978   3.3399  241.723   68.144  241.723   68.144   0.0000   0.0000   22.978   3.3399  ?   ?       ?      ? 
1 1 1   12   27   19 f   24.242   1.7692  277.399   36.202  319.830   47.053  215.838   56.675   26.694   1.9851   21.790   2.9292 4.903669 3.538448 
1 1 1   12   27   20 o   28.431   1.8387  366.100   46.406  370.262   66.544  362.159   64.749   28.583   2.6218   28.278   2.5787 0.3051014 3.677438 
1 1 1   12   27   21 f   18.829   1.7528  158.903   29.304  158.903   29.304   0.0000   0.0000   18.829   1.7528  ?   ?       ?      ? 
1 1 1   12   27   22 o   49.349   1.9313  1045.44   75.898  973.186   88.149  1252.55  149.239   46.470   2.1363   52.229   3.2180 -5.759502 3.862539 
1 1 1   12   28    1 o   14.088   4.6661   87.390   67.999   0.0000   0.0000   87.390   67.999  ?   ?    14.088   4.6661      ?      ? 
1 1 1   12   28    2 o   27.735   2.8653  350.055   70.444  377.618  100.686  323.625   98.594   28.824   3.9340   26.646   4.1671 2.177767 5.730687 
1 1 1   12   28    3 f   37.607   2.6065  639.909   86.863  585.599  120.353  698.960  125.495   35.926   3.7728   39.288   3.5974 -3.361923 5.213009 
1 1 1   12   28    4 o   54.145   3.8577  1331.78  185.470   0.0000   0.0000  1331.78  185.470  ?   ?    54.145   3.8577      ?      ? 
1 1 1   12   28    5 o   12.280   4.3591   60.566   59.635   60.566   59.635   0.0000   0.0000   12.280   4.3591  ?   ?       ?      ? 
1 1 1   12   28    6 o   14.320   2.5272  117.240   24.863  127.499   26.295   30.642   76.397   16.904   1.7518   11.735   4.7410 5.168979 5.054354 
1 1 1   12   28    7 f   63.109   2.4360  1802.71  126.378  1802.12  152.418  1803.99  226.072   63.325   2.7107   62.892   4.0482 0.4329720 4.871947 
1 1 1   12   28    8 o   28.208   2.2815  369.957   44.743  376.827   49.980  342.229  100.410   29.042   1.9381   27.374   4.1310 1.668228 4.563075 
1 1 1   12   28    9 o   16.270   2.7447  131.579   29.466  136.444   31.628   99.600   81.084   17.469   2.0390   15.071   5.0967 2.397902 5.489407 
1 1 1   12   28   10 o   19.995   2.1467  178.938   38.112  178.938   38.112   0.0000   0.0000   19.995   2.1467  ?   ?       ?      ? 
1 1 1   12   28   11 o   35.614   2.5347  569.876   80.154  569.876   80.154   0.0000   0.0000   35.614   2.5347  ?   ?       ?      ? 
1 1 1   12   28   12 o   10.626   2.6340   46.131   25.116   26.803   66.494   49.348   27.126   10.945   4.4226   10.307   2.8621 0.6376953 5.267951 
1 1 1   12   28   13 o   8.2626   2.3219   21.601   18.261   25.235   19.147 -14.9741   60.741   7.6156   2.4737   8.9097   3.9301 -1.294095 4.643849 
1 1 1   12   28   14 o   19.070   3.0984  168.314   51.819  116.359   68.008  240.236   80.015   15.643   4.5939   22.497   4.1587 -6.853510 6.196702 
1 1 1   12   28   15 o   21.084   2.6841  237.174   36.503  253.942   40.523  165.013   84.065   23.801   1.9174   18.366   5.0141 5.434776 5.368203 
1 1 1   12   28   16 o   12.040   2.7343   70.012   33.811   87.836   38.824   14.047   68.794   13.600   3.2578   10.480   4.3924 3.120295 5.468669 
1 1 1   12   28   17 o   13.875   2.6662   64.132   24.931   52.769   26.666  143.018   70.261   10.597   2.7941   17.152   4.5417 -6.554727 5.332318 
1 1 1   12   28   18 o   52.223   2.1147  1227.31   98.061  1227.31   98.061   0.0000   0.0000   52.223   2.1147  ?   ?       ?      ? 
1 1 1   12   28   19 o   19.440   2.7513  182.115   40.600  185.677   46.939  171.535   80.899   20.237   2.6122   18.644   4.8431 1.592680 5.502660 
1 1 1   12   28   20 o   14.612   1.8670   95.875   24.223   95.875   24.223   0.0000   0.0000   14.612   1.8670  ?   ?       ?      ? 
1 1 1   12   29    0 o  106.287   5.4098  5178.04  507.539   0.0000   0.0000  5178.04  507.539  106.287   5.4098  106.287   5.4098 -0.000000 0.000000 
1 1 1   12   29    1 f   39.988   2.6295  726.628   93.336  724.608  130.362  728.753  133.696   39.941   3.6757   40.034   3.7610 -0.9290314E-01 5.258920 
1 1 1   12   29    2 o   33.741   3.8500  518.291  115.345   0.0000   0.0000  518.291  115.345  ?   ?    33.741   3.8500      ?      ? 
1 1 1   12   29    3 o   62.073   4.0428  1759.03  222.826   0.0000   0.0000  1759.03  222.826  ?   ?    62.073   4.0428      ?      ? 
1 1 1   12   29    4 o   27.974   2.9786  363.077   69.903  254.816   95.245  489.475  102.914   23.103   4.7997   32.846   3.5286 -9.743500 5.957248 
1 1 1   12   29    5 o   35.512   2.6544  575.812   83.380  599.480  114.636  549.227  121.496   36.335   3.5532   34.689   3.9445 1.645866 5.308835 
1 1 1   12   29    6 o   59.047   2.8714  1604.33  148.148  1268.44  206.956  1957.36  212.166   52.498   4.4396   65.595   3.6427 -13.09634 5.742770 
1 1 1   12   29    7 o   28.708   2.7744  372.500   70.208  316.957   94.343  441.437  105.104   26.312   4.0381   31.104   3.8056 -4.792543 5.548737 
1 1 1   12   29    8 o   32.213   3.6027  472.424  103.050  472.424  103.050   0.0000   0.0000   32.213   3.6027  ?   ?       ?      ? 
1 1 1   12   29    9 o   23.613   2.0165  249.597   42.281  249.597   42.281   0.0000   0.0000   23.613   2.0165  ?   ?       ?      ? 
1 1 1   12   29   10 o   46.432   2.3226  1010.37   83.747  1046.96   98.306  913.567  159.912   48.286   2.2929   44.578   4.0399 3.707699 4.645237 
1 1 1   12   29   11 o   56.063   2.2733  1355.69  107.143  1215.28  129.307  1663.24  191.378   51.833   2.8095   60.293   3.5747 -8.460728 4.546610 
1 1 1   12   29   12 o   20.130   3.2736  197.788   56.462  202.728   72.816  190.339   89.416   20.581   4.1282   19.679   5.0818 0.9021473 6.547257 
1 1 1   12   29   13 o   53.290   2.5487  1306.41  120.058  1313.24  178.518  1300.76  162.224   53.329   3.7700   53.251   3.4308 0.7748413E-01 5.097378 
1 1 1   12   29   14 o   37.955   2.7449  678.463   90.006  840.595  126.221  510.729  128.383   42.862   3.3165   33.049   4.3749 9.813240 5.489859 
1 1 1   12   29   15 o   52.986   2.1987  1228.94   95.298  1152.39  112.940  1418.18  177.572   50.486   2.5194   55.486   3.6042 -4.999508 4.397429 
1 1 1   12   29   16 o   13.951   3.0033   86.201   37.261   77.900   43.685  108.362   71.382   12.811   3.6587   15.092   4.7636 -2.280911 6.006521 
1 1 1   12   29   17 o   13.784   1.7536   84.618   20.744   69.356   26.819  107.347   32.729   12.155   2.5655   15.412   2.3916 -3.257512 3.507298 
1 1 1   12   29   18 o   43.086   2.5454  841.880   97.381  841.880   97.381   0.0000   0.0000   43.086   2.5454  ?   ?       ?      ? 
1 1 1   12   30    0 o   9.6024   5.4423   56.251   71.687   0.0000   0.0000   56.251   71.687   9.6024   5.4423   9.6024   5.4423 -0.000000 0.000000 
1 1 1   12   30    1 o   65.280   2.9443  1960.43  170.503  2053.96  241.005  1866.70  241.250   66.896   4.0573   63.663   4.2677 3.233006 5.888551 
1 1 1   12   30    2 o   30.615   3.9996  429.927  108.727   0.0000   0.0000  429.927  108.727  ?   ?    30.615   3.9996      ?      ? 
1 1 1   12   30    3 o   26.265   2.8858  316.280   67.179  304.799   91.719  329.569   98.673   25.768   4.0086   26.762   4.1523 -0.9945240 5.771532 
1 1 1   12   30    4 o   16.093   5.0640  121.302   80.724   0.0000   0.0000  121.302   80.724  ?   ?    16.093   5.0640      ?      ? 
1 1 1   12   30    5 o   16.503   5.1150  128.853   82.707   0.0000   0.0000  128.853   82.707  ?   ?    16.503   5.1150      ?      ? 
1 1 1   12   30    6 o   34.811   2.8089  562.478   85.819  653.399  120.878  470.075  121.859   37.782   3.6031   31.841   4.3102 5.941177 5.617827 
1 1 1   12   30    7 o   25.589   3.8593  301.639   87.689  301.639   87.689   0.0000   0.0000   25.589   3.8593  ?   ?       ?      ? 
1 1 1   12   30    8 o   32.641   2.7578  490.264   79.746  451.016  108.899  535.649  117.103   31.230   3.9271   34.053   3.8729 -2.822889 5.515528 
1 1 1   12   30    9 o   48.752   2.4937  1092.55  106.754  1088.73  163.202  1095.41  141.137   48.552   3.7856   48.952   3.2470 -0.3996887 4.987346 
1 1 1   12   30   10 o   46.134   2.7461  985.005  112.483  987.640  158.045  982.299  160.124   46.212   3.8516   46.056   3.9154 0.1558914 5.492293 
1 1 1   12   30   11 o   40.911   2.6806  773.590   97.141  784.928  133.505  760.833  141.609   41.290   3.6413   40.531   3.9348 0.7597122 5.361165 
1 1 1   12   30   12 o   28.041   2.8293  359.823   69.888  310.232   92.705  425.113  106.370   25.824   4.0430   30.258   3.9591 -4.433908 5.658645 
1 1 1   12   30   13 o   25.115   2.6189  301.447   41.777  304.453   45.932  287.051  100.515   26.028   1.9874   24.203   4.8462 1.825066 5.237873 
1 1 1   12   30   14 o   9.3713   2.2667   38.532   22.757   12.695   43.177   48.471   26.778   8.5685   3.5254   10.174   2.8503 -1.605665 4.533477 
1 1 1   12   30   15 o   14.779   3.3475  100.767   51.683  139.799   72.680   60.841   73.507   16.881   4.6839   12.677   4.7836 4.203915 6.694921 
1 1 1   12   30   16 o   6.1639   2.4613   8.9227   20.330   8.9227   20.330   0.0000   0.0000   6.1639   2.4613  ?   ?       ?      ? 
1 1 1   12   31    0 o   92.099   5.0150  3931.33  407.344   0.0000   0.0000  3931.33  407.344   92.099   5.0150   92.099   5.0150 -0.000000 0.000000 
1 1 1   12   31    1 o   14.507   4.9907   94.149   77.791   0.0000   0.0000   94.149   77.791  ?   ?    14.507   4.9907      ?      ? 
1 1 1   12   31    2 f   16.776   3.6676  130.772   61.190  179.177   91.678   91.883   82.173   19.039   5.2521   14.513   5.1207 4.525992 7.335260 
1 1 1   12   31    3 o   12.720   3.4779   52.669   55.914   74.285   83.483   35.084   75.297   13.743   5.1154   11.698   4.7135 2.045600 6.955853 
1 1 1   12   31    4 o   37.375   2.7512  645.741   90.454  536.637  125.002  765.667  131.055   33.961   4.1453   40.788   3.6185 -6.827778 5.502484 
1 1 1   12   31    5 o   53.584   3.9029  1328.75  185.699  1328.75  185.699   0.0000   0.0000   53.584   3.9029  ?   ?       ?      ? 
1 1 1   12   31    6 o   12.414   4.3469   65.693   59.139   0.0000   0.0000   65.693   59.139  ?   ?    12.414   4.3469      ?      ? 
1 1 1   12   31    7 o   14.493   5.0824   92.383   80.859   0.0000   0.0000   92.383   80.859  ?   ?    14.493   5.0824      ?      ? 
1 1 1   12   31    8 o   66.071   3.0161  2047.06  176.570  2174.94  248.331  1916.31  251.108   68.295   4.0950   63.846   4.4293 4.448452 6.032280 
1 1 1   12   31    9 o   11.952   3.2728   45.299   48.727   31.917   62.671   65.756   77.482   10.821   4.3213   13.083   4.9165 -2.261808 6.545657 
1 1 1   12   31   10 o   8.8009   3.8235  -4.6992   55.589  -4.6992   55.589   0.0000   0.0000   8.8009   3.8235  ?   ?       ?      ? 
1 1 1   12   31   11 f   15.071   3.5777  104.915   56.455   96.295   77.467  114.678   82.445   14.553   4.9814   15.590   5.1366 -1.036821 7.155361 
1 1 1   12   31   12 o   28.579   4.3204  384.723  109.635   0.0000   0.0000  384.723  109.635  ?   ?    28.579   4.3204      ?      ? 
1 1 1   12   31   13 o   16.870   3.4242  130.682   54.053   91.808   68.972  192.561   87.019   14.086   4.7010   19.654   4.9802 -5.568481 6.848437 
1 1 1   12   32    1 o   38.174   2.7853  678.319   94.389  659.488  133.150  697.342  133.826   37.621   3.9859   38.728   3.8916 -1.107403 5.570675 
1 1 1   12   32    2 o   44.589   2.7760  925.063  109.905  911.347  154.867  938.980  155.998   44.248   3.9416   44.931   3.9101 -0.6823311 5.552091 
1 1 1   12   32    3 o   50.538   3.9606  1189.28  177.733  1189.28  177.733   0.0000   0.0000   50.538   3.9606  ?   ?       ?      ? 
1 1 1   12   32    4 o   17.132   3.5962  143.635   58.556  139.094   79.951  148.890   86.001   16.862   4.9893   17.403   5.1804 -0.5405388 7.192355 
1 1 1   12   32    5 o   56.419   2.8948  1488.37  144.537  1343.81  202.916  1637.26  205.930   53.512   4.2705   59.326   3.9092 -5.814320 5.789567 
1 1 1   12   32    6 f   30.035   3.4167  459.066   82.923  253.042  118.264  658.314  116.303   22.274   5.8896   37.796   3.4654 -15.52152 6.833457 
1 1 1   12   32    7 o   23.143   2.7615  277.946   46.715  204.339   89.152  305.807   54.848   20.277   4.9863   26.008   2.3750 -5.731541 5.523042 
1 1 1   12   32    8 o   17.457   5.2326  150.790   87.518   0.0000   0.0000  150.790   87.518  ?   ?    17.457   5.2326      ?      ? 
1 1 1   12   32    9 o   68.867   4.3176  2238.39  264.022   0.0000   0.0000  2238.39  264.022  ?   ?    68.867   4.3176      ?      ? 
1 1 1   13    0    1 o  261.548   11.132 30715.31  2574.70 30715.31  2574.70   0.0000   0.0000  261.548   11.132  261.548   11.132 -0.000000 0.000000 
1 1 1   13    0    2 o  357.448   15.162 57663.68  4792.69 57663.68  4792.69   0.0000   0.0000  357.448   15.162  357.448   15.162 -0.000000 0.000000 
1 1 1   13    0    3 o  187.932   5.7452 15819.73  954.636 15740.34  1349.71 15899.20  1350.41  187.454   8.1438  188.411   8.1060 -0.000000 0.000000 
1 1 1   13    0    4 o  179.521   5.5403 14471.04  875.773 13021.09  1238.11 15922.94  1238.95  170.367   8.2282  188.676   7.4213 -0.000000 0.000000 
1 1 1   13    0    5 o  286.217   8.6251 36888.41  2180.36 34880.16  3083.24 38897.32  3083.74  278.270   12.536  294.164   11.850 -0.000000 0.000000 
1 1 1   13    0    6 o  152.359   4.7147 10348.52  636.455 10348.52  636.455   0.0000   0.0000  152.359   4.7147  152.359   4.7147 -0.000000 0.000000 
1 1 1   13    0    7 o  423.841   10.973 81060.73  3879.30 80826.51  4751.16 81529.20  6719.13  424.169   12.640  423.512   17.941 -0.000000 0.000000 
1 1 1   13    0    8 o   6.5485   2.1725   28.735   15.930   36.932   18.768   7.6030   30.133   7.8903   2.8982   5.2068   3.2371 -0.000000 0.000000 
1 1 1   13    0    9 o   60.130   3.3537  1621.41  177.788  1621.41  177.788   0.0000   0.0000   60.130   3.3537   60.130   3.3537 -0.000000 0.000000 
1 1 1   13    0   10 o  261.743   6.6789 30276.83  1468.99 29297.77  1799.39 32233.31  2543.66  255.886   7.9367  267.600   10.744 -0.000000 0.000000 
1 1 1   13    0   11 o  214.539   6.4714 20558.84  1230.24 20558.84  1230.24   0.0000   0.0000  214.539   6.4714  214.539   6.4714 -0.000000 0.000000 
1 1 1   13    0   12 o  195.662   5.1266 17052.31  838.956 16872.73  1027.90 17410.64  1452.01  194.386   5.9680  196.939   8.3373 -0.000000 0.000000 
1 1 1   13    0   14 o   20.608   3.1079  201.120   53.048  201.120   53.048   0.0000   0.0000   20.608   3.1079   20.608   3.1079 -0.000000 0.000000 
1 1 1   13    0   15 o  105.957   4.9685  5029.15  465.118  5029.15  465.118   0.0000   0.0000  105.957   4.9685  105.957   4.9685 -0.000000 0.000000 
1 1 1   13    0   16 o  229.430   6.9922 23746.10  1418.42 23863.47  2007.23 23629.03  2004.67  230.006   9.8695  228.854   9.9073 -0.000000 0.000000 
1 1 1   13    0   18 o   54.255   3.2583  1322.51  155.672   0.0000   0.0000  1322.51  155.672   54.255   3.2583   54.255   3.2583 -0.000000 0.000000 
1 1 1   13    0   19 o  119.786   5.4869  6431.41  580.821   0.0000   0.0000  6431.41  580.821  119.786   5.4869  119.786   5.4869 -0.000000 0.000000 
1 1 1   13    0   20 o   19.262   3.3887  179.434   52.597   0.0000   0.0000  179.434   52.597   19.262   3.3887   19.262   3.3887 -0.000000 0.000000 
1 1 1   13    0   21 o   23.341   2.0095  255.292   37.119  244.949   63.685  260.614   45.681   22.760   3.3680   23.923   2.1928 -0.000000 0.000000 
1 1 1   13    0   22 o   72.821   2.7547  2383.74  176.718  2283.37  252.424  2480.22  247.484   71.277   4.0175   74.365   3.7701 -0.000000 0.000000 
1 1 1   13    0   23 o  291.881   7.8208 39197.85  1896.84 39661.77  2326.10 38277.04  3277.10  296.018   8.8676  287.744   12.885 -0.000000 0.000000 
1 1 1   13    0   25 o   38.098   1.8628  648.550   60.637  628.477   76.817  681.734   98.769   37.378   2.3354   38.818   2.9028 -0.000000 0.000000 
1 1 1   13    0   26 o   46.603   2.4136  974.044   99.264  974.044   99.264   0.0000   0.0000   46.603   2.4136   46.603   2.4136 -0.000000 0.000000 
1 1 1   13    0   27 o   62.089   2.6860  1726.34  147.450  1726.34  147.450   0.0000   0.0000   62.089   2.6860   62.089   2.6860 -0.000000 0.000000 
1 1 1   13    0   28 o   74.702   2.4734  2499.83  157.142  2478.17  196.914  2537.82  260.762   74.377   2.9927   75.028   3.9389 -0.000000 0.000000 
1 1 1   13    0   29 o   38.145   1.7695  652.852   59.166  610.083   80.007  704.470   87.894   36.763   2.4768   39.528   2.5279 -0.000000 0.000000 
1 1 1   13    0   30 o   9.3078   3.1472   56.509   31.185   39.679   45.356   71.599   42.947   7.9894   4.4035   10.626   4.4976 -0.000000 0.000000 
1 1 1   13    0   31 o   66.831   2.7706  2009.81  162.531  2154.26  242.825  1892.57  218.761   68.991   3.9945   64.671   3.8406 -0.000000 0.000000 
1 1 1   13    0   32 o   6.6466   2.6307   22.024   22.539   11.911   27.691   41.874   38.796   5.2919   3.2016   8.0013   4.1752 -0.000000 0.000000 
1 1 1   13    0   33 o   5.7607   2.5016   11.293   24.313   6.5798   31.650   18.078   37.976   5.2322   3.2813   6.2891   3.7771 -0.000000 0.000000 
1 1 1   13    0   34 o   7.1393   2.6912   22.764   25.196  -0.2290   32.522   57.286   39.850   4.9407   3.1882   9.3379   4.3365 -0.000000 0.000000 
1 1 1   13    0   35 o   89.675   2.8319  3636.74  214.179  3610.60  265.674  3685.27  361.984   89.498   3.3538   89.851   4.5640 -0.000000 0.000000 
1 1 1   13    0   36 o   13.508   3.8184   99.329   39.664   99.329   39.664   0.0000   0.0000   13.508   3.8184   13.508   3.8184 -0.000000 0.000000 
1 1 1   13    0   37 o   21.014   2.5568  221.715   40.466  238.864   51.371  193.677   65.686   22.639   2.6505   19.389   4.3731 -0.000000 0.000000 
1 1 1   13    0   38 o   33.498   1.7838  511.800   52.072  449.676   72.678  577.327   74.643   31.326   2.6568   35.670   2.3810 -0.000000 0.000000 
1 1 1   13    1    0 o   85.183   4.1573  3247.15  312.742  3247.15  312.742   0.0000   0.0000   85.183   4.1573   85.183   4.1573 -0.000000 0.000000 
1 1 1   13    1    1 o   54.705   1.9322  1344.08   88.028  1287.28  152.309  1372.57  107.869   53.820   3.1871   55.589   2.1854 -1.768963 3.864387 
1 1 1   13    1    2 o  206.916   8.8366 19154.34  1623.54   0.0000   0.0000 19154.34  1623.54  ?   ?   206.916   8.8366      ?      ? 
1 1 1   13    1    3 o  339.324   8.9271 52458.06  2519.99 53479.51  3086.36 50415.24  4364.70  345.308   10.066  333.341   14.746 11.96716 17.85428 
1 1 1   13    1    4 o  142.822   3.8186  9053.22  457.276  9177.51  791.981  8991.06  560.062  143.484   6.2162  142.161   4.4368 1.323776 7.637186 
1 1 1   13    1    5 o  172.212   4.6395 13397.00  664.305 13724.71  813.719 12742.15  1150.28  175.559   5.2199  168.866   7.6715 6.693420 9.278963 
1 1 1   13    1    6 o   42.301   1.2574  793.240   46.601  803.659   72.231  785.811   60.993   42.537   1.9124   42.064   1.6330 0.4726334 2.514704 
1 1 1   13    1    7 f  181.165   3.5031 14467.51  554.569 13840.96  716.134 15406.10  876.505  176.352   4.5733  185.978   5.3077 -9.626053 7.006195 
1 1 1   13    1    8 o  147.329   2.9432  9657.13  377.332  9657.70  487.413  9656.26  596.102  147.365   3.7249  147.292   4.5578 0.7255554E-01 5.886315 
1 1 1   13    1    9 o  132.911   2.4052  7856.17  283.803  8029.06  401.719  7683.91  400.999  134.373   3.3669  131.449   3.4356 2.924149 4.810310 
1 1 1   13    1   10 o  236.570   5.7834 24978.58  1214.86   0.0000   0.0000 24978.58  1214.86  ?   ?   236.570   5.7834      ?      ? 
1 1 1   13    1   11 o  169.211   3.6651 12770.05  550.481 12382.09  778.758 13157.49  778.238  166.630   5.2634  171.792   5.1018 -5.161224 7.330185 
1 1 1   13    1   12 o  218.129   4.2361 21237.63  803.994 21317.32  1271.52 21184.54  1037.79  218.341   6.5585  217.917   5.3633 0.4235687 8.472226 
1 1 1   13    1   13 o  268.648   7.1197 32880.04  1592.47 31867.29  2759.46 33385.74  1949.93  264.657   11.742  272.638   8.0547 -7.981873 14.23941 
1 1 1   13    1   14 o  175.592   4.6685 13800.07  685.451 13801.48  1188.99 13799.36  838.885  175.359   7.6360  175.825   5.3732 -0.4664001 9.337024 
1 1 1   13    1   15 o  167.052   4.4000 12361.54  617.501 12860.79  1071.35 12113.17  755.645  169.357   7.1243  164.747   5.1655 4.610413 8.799909 
1 1 1   13    1   16 o  224.897   4.4087 22761.48  859.992 22084.95  1360.19 23212.03  1110.02  221.885   6.9038  227.908   5.4851 -6.023621 8.817488 
1 1 1   13    1   17 o  177.163   7.7447 14123.39  1218.32 14123.39  1218.32   0.0000   0.0000  177.163   7.7447  ?   ?       ?      ? 
1 1 1   13    1   18 o  138.706   3.8518  8720.21  443.955  8246.71  768.183  8957.67  544.005  135.668   6.3768  141.744   4.3223 -6.076141 7.703594 
1 1 1   13    1   19 o  160.901   7.0581 11620.99  1008.39 11620.99  1008.39   0.0000   0.0000  160.901   7.0581  ?   ?       ?      ? 
1 1 1   13    1   20 o  113.384   3.6907  5751.96  371.200  5452.66  524.718  6051.81  525.195  110.409   5.3522  116.359   5.0832 -5.950386 7.381398 
1 1 1   13    1   21 o   53.108   2.0256  1282.06   89.533  1337.09  110.336  1175.96  153.204   54.837   2.2660   51.380   3.3581 3.457069 4.051134 
1 1 1   13    1   22 o   86.614   2.1367  3341.71  164.306  3420.78  232.811  3263.24  231.918   87.638   2.9918   85.591   3.0516 2.047340 4.273487 
1 1 1   13    1   23 o  124.477   4.0559  6982.77  447.938  6723.33  637.047  7236.48  629.971  122.146   5.8736  126.809   5.5948 -4.662537 8.111817 
1 1 1   13    1   24 o   86.591   2.7145  3375.12  197.242  3290.88  337.503  3418.82  243.073   85.654   4.4376   87.528   3.1275 -1.874763 5.428967 
1 1 1   13    1   25 o   66.916   1.7490  2004.84  101.450  1948.32  160.854  2042.18  130.730   66.102   2.7405   67.729   2.1738 -1.627739 3.497970 
1 1 1   13    1   26 o   80.826   2.1780  2921.86  156.256  2836.02  221.386  3007.08  220.576   79.634   3.1309   82.019   3.0287 -2.385483 4.356098 
1 1 1   13    1   27 o   75.814   2.7786  2662.97  170.925  2790.45  206.728  2387.52  303.875   78.985   2.9476   72.643   4.7110 6.341881 5.557179 
1 1 1   13    1   28 o   88.353   1.8420  3490.79  144.347  3306.57  204.436  3673.94  203.840   86.011   2.6768   90.695   2.5312 -4.684349 3.684050 
1 1 1   13    1   29 o   68.539   1.6354  2097.47   99.521  2124.48  141.101  2070.73  140.390   68.979   2.3037   68.098   2.3218 0.8811874 3.270717 
1 1 1   13    1   30 o   35.335   1.5940  557.594   49.935  599.240   71.242  517.374   70.011   36.638   2.1899   34.032   2.3168 2.605663 3.187965 
1 1 1   13    1   31 o   25.991   1.4576  298.406   33.300  281.407   43.611  322.177   51.572   25.118   1.9553   26.863   2.1621 -1.744379 2.915101 
1 1 1   13    1   32 o   90.055   2.3265  3658.68  186.013  3736.00  263.413  3581.77  262.712   91.018   3.2593   89.093   3.3209 1.924873 4.653097 
1 1 1   13    1   33 o   54.094   1.4336  1308.81   68.789  1361.00   96.599  1255.11   97.981   55.199   1.9709   52.990   2.0824 2.209522 2.867176 
1 1 1   13    1   34 o   39.214   1.3168  684.716   45.650  708.041   68.278  665.861   61.389   39.807   1.9317   38.621   1.7901 1.186554 2.633607 
1 1 1   13    1   35 o   42.161   1.3526  798.835   50.374  872.337   70.250  721.041   72.271   44.186   1.7905   40.136   2.0279 4.050053 2.705256 
1 1 1   13    1   36 o   18.420   1.9868  151.610   32.229  171.372   49.616  137.185   42.389   19.435   2.8751   17.405   2.7428 2.029455 3.973574 
1 1 1   13    1   37 f   14.626   2.0340   96.617   24.516  106.606   42.955   91.791   29.856   14.986   3.3158   14.267   2.3568 0.7195578 4.068078 
1 1 1   13    1   38 o   47.979   1.4397  1035.59   61.305  1025.59   87.783  1045.10   85.654   47.743   2.0707   48.216   2.0007 -0.4733162 2.879312 
1 1 1   13    2    0 o   5.5381   3.0933   18.347   22.718   18.347   22.718   0.0000   0.0000   5.5381   3.0933   5.5381   3.0933 -0.000000 0.000000 
1 1 1   13    2    1 o  281.813   7.1984 36688.65  1533.26 33559.32  3066.35 37731.91  1770.49  272.777   12.660  290.849   6.8555 -18.07202 14.39686 
1 1 1   13    2    2 o  210.135   5.5989 19985.44  977.581 18981.67  1693.81 20486.80  1197.08  205.883   9.2653  214.386   6.2884 -8.502823 11.19775 
1 1 1   13    2    3 o  237.521   5.9761 24690.61  1199.35 26977.91  2078.32 23548.59  1468.55  245.352   9.5398  229.690   7.2005 15.66211 11.95214 
1 1 1   13    2    4 o   78.387   3.8699  2732.40  269.359   0.0000   0.0000  2732.40  269.359  ?   ?    78.387   3.8699      ?      ? 
1 1 1   13    2    5 o  164.094   4.3381 11970.95  596.326 12106.92  1033.94 11903.17  729.971  164.677   7.0709  163.510   5.0278 1.167679 8.676188 
1 1 1   13    2    6 o  147.739   3.8373  9891.38  431.416  9395.18  864.231 10056.06  497.888  145.097   6.7079  150.380   3.7287 -5.283096 7.674560 
1 1 1   13    2    7 o  336.727   8.8529 51655.19  2482.18 50083.78  4300.73 52440.09  3039.53  331.770   14.599  341.685   10.018 -9.915222 17.70579 
1 1 1   13    2    8 o  239.777   4.6065 25572.04  962.291 26115.98  1522.36 25210.08  1241.85  241.777   7.0912  237.778   5.8818 3.998383 9.213081 
1 1 1   13    2    9 o  282.312   5.3939 35509.02  1327.52 36588.01  2099.85 34790.67  1713.35  285.657   8.2786  278.967   6.9169 6.690002 10.78788 
1 1 1   13    2   10 o  227.653   5.9244 23189.96  1129.76 23499.42  1958.54 23035.65  1383.05  228.373   9.6583  226.933   6.8636 1.439957 11.84876 
1 1 1   13    2   11 o  128.615   2.8710  7364.13  327.849  7281.46  464.442  7446.22  462.859  127.893   4.0898  129.337   4.0303 -1.443863 5.741955 
1 1 1   13    2   12 o  227.040   6.0596 23475.91  1143.11 24079.92  1400.55 22270.63  1978.44  231.987   6.7991  222.093   10.032 9.894104 12.11922 
1 1 1   13    2   13 o  108.297   3.0265  5178.72  274.605  5361.41  478.725  5089.13  335.242  109.650   4.9169  106.943   3.5304 2.707260 6.053044 
1 1 1   13    2   14 o  179.045   7.7976 14394.54  1239.67 14394.54  1239.67   0.0000   0.0000  179.045   7.7976  ?   ?       ?      ? 
1 1 1   13    2   15 o  132.030   3.5941  7738.96  397.115  7899.68  691.432  7659.85  485.104  132.937   5.8576  131.124   4.1665 1.812958 7.188248 
1 1 1   13    2   16 o  198.928   6.1243 17867.76  1080.96 17128.05  1531.57 18601.95  1525.85  194.749   8.8568  203.106   8.4607 -8.356461 12.24851 
1 1 1   13    2   17 o   67.258   2.1995  1994.02  123.297  2066.96  217.257  1959.36  149.749   68.132   3.5912   66.384   2.5405 1.748520 4.398934 
1 1 1   13    2   18 o  118.243   3.3207  6272.54  327.702  6134.94  567.512  6341.38  401.382  117.163   5.4550  119.322   3.7884 -2.158638 6.641472 
1 1 1   13    2   19 o   82.200   2.3878  2901.35  166.650  3365.49  288.928  2669.95  204.004   86.928   3.7432   77.472   2.9656 9.456589 4.775586 
1 1 1   13    2   20 o  119.139   3.2870  6257.06  328.460  6583.79  573.347  6097.44  400.738  121.318   5.3224  116.959   3.8587 4.358513 6.574000 
1 1 1   13    2   21 o  155.286   4.1361 10696.79  540.744 11192.56  935.068 10447.68  662.816  157.719   6.6769  152.853   4.8835 4.865982 8.272201 
1 1 1   13    2   23 o  133.194   6.1042  8008.69  721.931  8008.69  721.931   0.0000   0.0000  133.194   6.1042  ?   ?       ?      ? 
1 1 1   13    2   24 o  117.765   2.4780  6154.35  254.003  5988.70  326.276  6409.18  404.684  115.835   3.1722  119.694   3.8077 -3.858505 4.955920 
1 1 1   13    2   25 o   75.166   2.4667  2541.18  157.290  2475.55  263.024  2577.71  196.247   74.324   3.9855   76.008   2.9078 -1.683395 4.933448 
1 1 1   13    2   26 o  158.897   4.7266 11896.25  614.535 12466.82  749.175 10722.71  1074.44  165.967   5.0837  151.827   7.9698 14.14090 9.453111 
1 1 1   13    2   27 o   85.350   2.4475  3147.86  163.229  3523.40  326.636  3022.86  188.447   88.422   4.1602   82.277   2.5794 6.145004 4.894996 
1 1 1   13    2   28 o   92.183   2.6221  3797.21  214.631   0.0000   0.0000  3797.21  214.631  ?   ?    92.183   2.6221      ?      ? 
1 1 1   13    2   29 o   51.489   2.3551  1193.29  107.473  1246.86  149.907  1136.62  154.163   52.704   3.2033   50.275   3.4534 2.428402 4.710285 
1 1 1   13    2   30 o   91.071   2.7599  3867.57  191.454  3506.96  377.024  3992.87  222.240   87.691   4.8420   94.450   2.6499 -6.758598 5.519725 
1 1 1   13    2   31 o   31.096   1.5828  431.877   43.690  416.600   61.410  447.535   62.172   30.537   2.2648   31.655   2.2119 -1.118019 3.165688 
1 1 1   13    2   32 o   9.5870   2.0886   38.797   18.357   49.220   33.357   34.269   21.985   10.467   3.2491   8.7070   2.6255 1.759976 4.177266 
1 1 1   13    2   33 o   22.675   1.5056  227.159   29.869  214.821   38.616  245.535   47.127   21.929   1.9832   23.422   2.2660 -1.493103 3.011292 
1 1 1   13    2   34 o   36.642   1.5330  598.541   49.619  578.705   66.405  623.616   74.660   35.969   2.0791   37.315   2.2533 -1.345478 3.065989 
1 1 1   13    2   35 o   17.149   2.6784  140.919   37.266  147.399   44.237  125.080   69.161   18.083   2.7550   16.215   4.5941 1.867895 5.356794 
1 1 1   13    2   36 o   23.967   2.9166  270.809   60.572  261.335   87.800  279.413   83.672   23.329   4.3998   24.605   3.8298 -1.275608 5.833130 
1 1 1   13    2   37 o   56.838   1.6997  1438.49   82.933  1534.18  137.815  1384.17  103.839   58.193   2.6671   55.484   2.1077 2.709320 3.399396 
1 1 1   13    2   38 o   27.882   1.5637  353.447   37.981  333.719   58.796  367.574   49.755   27.163   2.4377   28.601   1.9591 -1.437840 3.127408 
1 1 1   13    3    0 o   62.173   2.4085  1734.05  131.830  1848.12  186.794  1620.85  186.079   64.249   3.2940   60.097   3.5146 -0.000000 0.000000 
1 1 1   13    3    1 o  154.864   4.7947 10713.15  657.934 11509.17  930.296  9916.56  930.622  160.655   6.5214  149.073   7.0305 11.58199 9.589430 
1 1 1   13    3    2 o  183.483   4.8085 14979.35  739.164 15139.32  1281.05 14899.51  905.011  184.070   7.8379  182.895   5.5727 1.174255 9.617028 
1 1 1   13    3    3 o  119.975   3.2641  6343.79  328.937  6593.26  571.049  6219.92  402.402  121.681   5.2853  118.269   3.8318 3.411217 6.528150 
1 1 1   13    3    4 o  206.332   5.5112 19278.10  944.656 18305.42  1637.23 19763.52  1156.60  202.124   9.1223  210.540   6.1867 -8.416000 11.02236 
1 1 1   13    3    5 o  238.470   5.8180 25344.89  1231.95   0.0000   0.0000 25344.89  1231.95  ?   ?   238.470   5.8180      ?      ? 
1 1 1   13    3    6 o  136.066   3.5346  8327.44  367.078  8078.51  736.251  8409.79  423.464  134.598   6.1603  137.535   3.4675 -2.937363 7.069165 
1 1 1   13    3    7 o   77.928   2.2430  2571.54  148.302  3131.22  259.380  2299.72  180.763   83.920   3.4809   71.937   2.8299 11.98286 4.486060 
1 1 1   13    3    8 o  149.207   3.7622  9902.68  498.440   0.0000   0.0000  9902.68  498.440  ?   ?   149.207   3.7622      ?      ? 
1 1 1   13    3    9 o  172.503   7.4729 13324.77  1144.64   0.0000   0.0000 13324.77  1144.64  ?   ?   172.503   7.4729      ?      ? 
1 1 1   13    3   10 o  240.084   5.8512 25685.02  1081.25 26245.73  2166.78 25499.10  1247.70  241.172   10.118  238.995   5.8794 2.177597 11.70234 
1 1 1   13    3   11 o  216.171   5.2845 20780.76  879.198 21249.47  1762.95 20625.60  1014.34  217.298   9.1369  215.044   5.3122 2.254013 10.56891 
1 1 1   13    3   12 o   55.444   1.9825  1376.28   92.302  1396.96  113.849  1336.62  157.669   56.069   2.2868   54.819   3.2391 1.249207 3.965011 
1 1 1   13    3   13 o  121.741   3.9518  6637.28  425.665  6039.03  605.199  7222.98  598.815  116.261   5.8625  127.221   5.3009 -10.95988 7.903658 
1 1 1   13    3   15 o  144.599   3.8721  9261.28  469.079  9579.04  817.396  9105.24  572.784  146.290   6.2926  142.908   4.5139 3.381943 7.744193 
1 1 1   13    3   16 o  145.016   4.0039  9490.04  482.150  9150.65  839.771  9656.93  588.882  142.878   6.6193  147.155   4.5068 -4.276520 8.007874 
1 1 1   13    3   17 o  119.999   3.1495  6399.17  289.063  6468.25  583.852  6376.74  332.701  120.287   5.4664  119.710   3.1300 0.5773621 6.299024 
1 1 1   13    3   18 o  113.574   2.8553  5540.42  253.184  6183.72  507.469  5327.22  292.141  117.715   4.8550  109.432   3.0065 8.283211 5.710545 
1 1 1   13    3   19 o  187.104   5.7638 15799.05  956.034 14783.79  1352.36 16813.33  1351.71  180.995   8.4147  193.213   7.8789 -12.21736 11.52754 
1 1 1   13    3   20 o   68.685   1.8473  2105.55  112.265  1937.41  160.709  2265.80  156.893   65.991   2.7426   71.379   2.4754 -5.387421 3.694567 
1 1 1   13    3   21 o  105.401   2.2824  4974.42  208.233  4827.30  331.388  5070.41  267.680  104.066   3.5863  106.735   2.8244 -2.668816 4.564898 
1 1 1   13    3   22 o   98.685   3.3567  4360.51  294.011  4332.79  421.249  4386.83  410.545   98.366   4.8229   99.004   4.6701 -0.6379166 6.713440 
1 1 1   13    3   23 f   65.220   1.9558  1815.12   99.837  2066.51  200.199  1731.90  115.181   68.046   3.3134   62.393   2.0790 5.653404 3.911630 
1 1 1   13    3   24 o   92.999   2.8156  3876.31  217.174  3860.32  382.274  3883.93  263.896   92.718   4.6433   93.281   3.1861 -0.5625305 5.631263 
1 1 1   13    3   25 o   51.145   2.1395  1244.51   89.049  1403.06  110.695  953.721  149.912   56.131   2.2209   46.159   3.6576 9.972023 4.279078 
1 1 1   13    3   26 o   50.660   1.9117  1119.40   81.916  1231.46  141.845  1063.32  100.339   52.481   3.0439   48.839   2.3138 3.641941 3.823421 
1 1 1   13    3   27 o   55.704   1.5999  1390.52   76.200  1358.54  125.293  1409.29   95.994   55.158   2.5582   56.249   1.9220 -1.091122 3.199724 
1 1 1   13    3   28 o   12.948   1.4702   79.138   15.126   67.598   26.186   84.918   18.531   12.080   2.5227   13.815   1.5106 -1.734686 2.940376 
1 1 1   13    3   29 o   60.556   1.5803  1630.00   79.091  1655.80  140.878  1618.13   95.573   60.845   2.6076   60.267   1.7860 0.5784187 3.160546 
1 1 1   13    3   30 f   15.523   2.0273  110.921   26.773  115.522   40.319  107.292   35.806   15.796   2.9840   15.251   2.7450 0.5446405 4.054577 
1 1 1   13    3   31 o   36.283   1.4737  602.622   46.256  691.133   62.112  492.416   69.308   39.377   1.7764   33.188   2.3519 6.188789 2.947367 
1 1 1   13    3   32 o   52.938   1.6135  1266.43   74.654  1336.33   98.963  1174.12  113.721   54.692   2.0378   51.185   2.5022 3.507416 3.226986 
1 1 1   13    3   33 o   82.688   2.4635  3045.45  162.756  2982.60  191.317  3210.09  309.636   81.505   2.6435   83.870   4.1578 -2.364906 4.926987 
1 1 1   13    3   34 o   80.001   1.9552  2851.89  137.427  2699.66  179.785  3065.85  213.149   77.515   2.6120   82.488   2.9101 -4.972237 3.910439 
1 1 1   13    3   35 o   57.750   2.1544  1498.03   96.555  1486.62  111.937  1531.19  190.852   57.584   2.1892   57.916   3.7112 -0.3319244 4.308782 
1 1 1   13    3   36 o   20.612   1.7812  188.554   32.303  160.746   42.675  225.866   49.433   18.860   2.5483   22.365   2.4892 -3.505102 3.562321 
1 1 1   13    3   37 o   47.803   1.8423  1037.21   77.821  1006.07  114.818  1063.67  105.841   47.086   2.7462   48.520   2.4567 -1.433937 3.684687 
1 1 1   13    3   38 o   36.705   1.6155  604.084   52.402  568.970   70.096  648.573   78.899   35.520   2.2224   37.890   2.3451 -2.370182 3.230903 
1 1 1   13    4    0 o   72.428   2.6439  2350.03  168.941  2298.97  239.993  2400.19  237.859   71.632   3.7976   73.224   3.6795 -0.000000 0.000000 
1 1 1   13    4    1 o  133.168   3.6271  7902.57  404.103  7916.07  494.900  7875.57  699.994  133.403   4.1780  132.934   5.9303 0.4693909 7.254217 
1 1 1   13    4    2 o  190.298   5.7681 16136.67  974.664   0.0000   0.0000 16136.67  974.664  ?   ?   190.298   5.7681      ?      ? 
1 1 1   13    4    3 o  108.677   3.1174  5340.15  281.306  5009.58  486.670  5506.01  344.728  106.066   5.1674  111.287   3.4886 -5.221375 6.234756 
1 1 1   13    4    4 o  137.153   4.2793  8368.92  521.148   0.0000   0.0000  8368.92  521.148  ?   ?   137.153   4.2793      ?      ? 
1 1 1   13    4    5 o   52.326   2.1828  1216.27  101.418   0.0000   0.0000  1216.27  101.418  ?   ?    52.326   2.1828      ?      ? 
1 1 1   13    4    6 o  261.938   11.148 30908.25  2592.86   0.0000   0.0000 30908.25  2592.86  ?   ?   261.938   11.148      ?      ? 
1 1 1   13    4    7 o  231.972   5.8166 24371.00  1028.99 23557.41  2062.05 24640.78  1187.40  228.845   10.148  235.100   5.6880 -6.254517 11.63323 
1 1 1   13    4    8 o  129.150   3.4538  7307.77  375.140  7811.78  653.653  7060.23  458.094  132.350   5.5621  125.951   4.0961 6.398270 6.907590 
1 1 1   13    4    9 o  153.712   3.8655 10514.88  527.589   0.0000   0.0000 10514.88  527.589  ?   ?   153.712   3.8655      ?      ? 
1 1 1   13    4   10 o  134.919   3.4711  8103.08  358.487  8132.80  722.003  8093.36  412.990  134.952   6.0253  134.887   3.4481 0.6396484E-01 6.942147 
1 1 1   13    4   11 o  121.535   3.8840  6589.60  419.099  6734.52  596.567  6448.39  588.897  122.856   5.4686  120.213   5.5170 2.643517 7.768084 
1 1 1   13    4   12 o  166.179   5.0897 12316.78  751.021   0.0000   0.0000 12316.78  751.021  ?   ?   166.179   5.0897      ?      ? 
1 1 1   13    4   13 o   69.754   2.5980  2165.62  160.818  2166.01  231.425  2165.25  223.636   69.757   3.7363   69.751   3.6108 0.6240845E-02 5.195936 
1 1 1   13    4   14 o  100.179   2.8517  4420.43  238.709  4614.05  419.191  4327.52  290.392  101.734   4.6404   98.624   3.3160 3.110115 5.703466 
1 1 1   13    4   15 o  166.984   3.6427 12457.57  539.696 11939.71  765.230 12970.09  761.276  163.506   5.2707  170.461   5.0296 -6.954178 7.285433 
1 1 1   13    4   16 f  159.353   3.9043 11095.73  480.938 11871.19  968.960 10842.24  553.996  162.710   6.7067  155.996   3.9995 6.713898 7.808697 
1 1 1   13    4   17 o   59.274   1.9944  1526.61   99.384  1673.51  174.242  1455.77  120.995   61.323   3.2000   57.225   2.3812 4.097984 3.988745 
1 1 1   13    4   18 o   36.639   1.6347  592.506   45.366  604.656   93.229  588.737   51.928   36.872   2.8475   36.405   1.6064 0.4669456 3.269392 
1 1 1   13    4   19 f  106.730   2.4842  5073.08  235.135  5412.54  335.008  4743.49  330.108  110.257   3.4219  103.202   3.6023 7.055084 4.968480 
1 1 1   13    4   20 o  127.778   2.8926  7282.41  328.116  7499.19  466.572  7070.30  461.522  129.665   4.0524  125.891   4.1287 3.773506 5.785159 
1 1 1   13    4   21 o   83.603   2.4903  3031.43  174.173  3364.29  309.170  2876.67  210.809   86.824   4.0102   80.381   2.9536 6.443108 4.980535 
1 1 1   13    4   22 o  118.184   2.7013  6234.81  283.459  6319.01  403.526  6152.79  398.268  118.971   3.8198  117.396   3.8206 1.575302 5.402629 
1 1 1   13    4   23 o   83.373   2.1169  3093.04  156.719   0.0000   0.0000  3093.04  156.719  ?   ?    83.373   2.1169      ?      ? 
1 1 1   13    4   24 o  123.267   2.3272  6804.12  253.655  7514.78  358.625  6092.69  358.820  129.763   3.1125  116.770   3.4607 12.99306 4.654421 
1 1 1   13    4   25 o  126.621   4.2820  8223.15  415.223  9823.03  510.747  5104.63  713.074  148.012   3.8862  105.230   7.6315 42.78251 8.564006 
1 1 1   13    4   26 o   44.996   1.7033  875.300   66.407  1028.57  109.316  785.656   83.601   48.009   2.5643   41.984   2.2425 6.025013 3.406581 
1 1 1   13    4   27 o   22.294   1.8818  219.146   36.499  208.282   46.631  236.328   58.643   21.602   2.4311   22.987   2.8732 -1.384357 3.763652 
1 1 1   13    4   28 o  114.831   2.4525  5879.73  246.868  5667.02  321.783  6184.02  384.876  112.415   3.2237  117.247   3.6969 -4.831871 4.905003 
1 1 1   13    4   29 o   54.186   1.7478  1318.71   83.658  1220.94  121.552  1406.70  115.316   52.246   2.6201   56.126   2.3139 -3.879723 3.495609 
1 1 1   13    4   30 o   58.183   1.6223  1505.16   83.243  1453.67  110.650  1572.29  126.354   57.059   2.1840   59.307   2.3994 -2.247746 3.244504 
1 1 1   13    4   31 o   55.477   1.9701  1348.35   88.434  1304.73  104.515  1458.29  165.929   54.043   2.1780   56.912   3.2835 -2.868885 3.940149 
1 1 1   13    4   32 o   20.496   1.8363  184.466   24.362  182.670   26.496  194.285   61.957   20.251   1.4735   20.742   3.3640 -0.4910316 3.672562 
1 1 1   13    4   33 o   50.399   1.6001  1141.04   70.921  1167.12   94.640  1107.63  107.107   51.089   2.0862   49.708   2.4266 1.381367 3.200148 
1 1 1   13    4   34 o   37.711   2.2297  655.075   71.693  692.512   91.210  594.554  115.969   39.252   2.6169   36.171   3.6108 3.081444 4.459391 
1 1 1   13    4   35 o   20.105   2.5046  207.337   32.681  218.955   36.286  157.417   75.214   22.128   1.8468   18.082   4.6564 4.045752 5.009272 
1 1 1   13    4   36 o   35.441   1.5835  570.197   49.120  597.632   65.209  534.210   74.683   36.482   2.0130   34.400   2.4450 2.081989 3.167026 
1 1 1   13    4   37 o   38.641   2.2403  672.078   69.515  709.145  131.010  657.552   82.012   39.134   3.7702   38.148   2.4211 0.9860954 4.480620 
1 1 1   13    4   38 o   15.426   2.0444  116.319   24.681  124.859   29.543   96.584   44.911   16.662   1.9968   14.189   3.5681 2.473031 4.088854 
1 1 1   13    5    0 o  276.652   8.3393 34430.27  2040.02 34186.96  2887.62 34672.69  2882.45  275.655   11.847  277.649   11.739 -0.000000 0.000000 
1 1 1   13    5    1 o   61.767   2.2426  1794.04  111.614  1447.98  194.899  1962.92  136.151   57.061   3.8467   66.473   2.3067 -9.411625 4.485285 
1 1 1   13    5    2 o  103.734   4.8221  4790.17  444.163   0.0000   0.0000  4790.17  444.163  ?   ?   103.734   4.8221      ?      ? 
1 1 1   13    5    3 o  186.927   4.4984 15263.68  653.252 16253.37  1305.16 14932.88  754.571  190.683   7.7084  183.171   4.6394 7.512451 8.996843 
1 1 1   13    5    4 o  211.275   5.1777 19855.06  842.727 20114.55  1684.42 19768.42  973.296  211.869   8.9536  210.682   5.2027 1.186646 10.35549 
1 1 1   13    5    5 o  195.475   4.7821 16948.72  720.792 17275.89  1441.10 16839.56  832.394  196.464   8.2608  194.486   4.8201 1.978867 9.564238 
1 1 1   13    5    6 o  143.381   2.8788  9143.01  358.900  9164.19  568.717  9128.99  462.663  143.488   4.4637  143.274   3.6367 0.2146301 5.757644 
1 1 1   13    5    7 o  213.858   5.2442 20384.67  995.846   0.0000   0.0000 20384.67  995.846  ?   ?   213.858   5.2442      ?      ? 
1 1 1   13    5    8 f  290.804   7.0724 37871.68  1582.19 38673.05  3169.88 37605.80  1825.89  291.717   12.238  289.891   7.0934 1.826111 14.14478 
1 1 1   13    5    9 o  159.757   3.9920 11360.03  566.279   0.0000   0.0000 11360.03  566.279  ?   ?   159.757   3.9920      ?      ? 
1 1 1   13    5   10 o   95.572   2.5596  3977.58  188.090  4237.24  381.908  3894.43  216.119   97.538   4.4096   93.606   2.6002 3.931686 5.119141 
1 1 1   13    5   11 o   41.596   1.5396  731.704   54.761  907.302   94.088  641.751   67.342   45.185   2.3451   38.006   1.9955 7.178436 3.079166 
1 1 1   13    5   12 o  154.237   6.8233 10651.93  934.476 10651.93  934.476   0.0000   0.0000  154.237   6.8233  ?   ?       ?      ? 
1 1 1   13    5   13 o   96.624   3.2180  4153.03  276.093   0.0000   0.0000  4153.03  276.093  ?   ?    96.624   3.2180      ?      ? 
1 1 1   13    5   14 o  187.928   4.5785 15564.70  663.508 16314.81  1334.77 15318.51  764.677  190.508   7.8906  185.349   4.6463 5.158615 9.156913 
1 1 1   13    5   15 o   53.850   1.8146  1288.38   86.766   0.0000   0.0000  1288.38   86.766  ?   ?    53.850   1.8146      ?      ? 
1 1 1   13    5   16 o  164.151   5.0812 12112.02  739.104 13074.57  1050.31 11167.80  1040.26  170.683   6.9302  157.619   7.4327 13.06348 10.16232 
1 1 1   13    5   17 o  125.447   3.2467  7003.43  361.647   0.0000   0.0000  7003.43  361.647  ?   ?   125.447   3.2467      ?      ? 
1 1 1   13    5   18 o   87.201   2.9989  3382.62  232.199   0.0000   0.0000  3382.62  232.199  ?   ?    87.201   2.9989      ?      ? 
1 1 1   13    5   19 o  165.805   4.4973 12420.51  621.116 12072.12  1077.25 12594.01  760.201  163.747   7.4090  167.864   5.1002 -4.117386 8.994694 
1 1 1   13    5   20 o  203.499   4.3799 18595.32  791.025 19329.39  1121.39 17868.29  1115.99  207.537   6.0852  199.462   6.3011 8.074966 8.759757 
1 1 1   13    5   21 o  197.382   8.6330 17741.61  1513.06   0.0000   0.0000 17741.61  1513.06  ?   ?   197.382   8.6330      ?      ? 
1 1 1   13    5   22 o   62.479   1.5505  1726.15   81.019  1767.03  141.390  1706.17   98.859   63.007   2.5272   61.951   1.7971 1.055382 3.101073 
1 1 1   13    5   23 o   48.509   1.5100  1036.99   63.960  1101.80  101.300  994.022   82.479   49.748   2.2932   47.270   1.9651 2.478539 3.019987 
1 1 1   13    5   24 o  145.583   3.7040  9398.91  419.839  9235.95  486.308  9875.79  831.926  143.656   3.8124  147.509   6.3516 -3.852325 7.407911 
1 1 1   13    5   25 o   88.975   2.6606  3446.36  203.086  3176.94  252.186  3943.46  342.550   84.258   3.3707   93.692   4.1175 -9.434578 5.321260 
1 1 1   13    5   26 o  109.777   2.5997  5418.06  252.944  5099.65  360.318  5727.44  355.172  106.549   3.8085  113.006   3.5396 -6.457756 5.199348 
1 1 1   13    5   27 f   25.225   2.1859  281.128   48.599  318.318   74.426  253.484   64.168   26.656   3.1445   23.794   3.0372 2.861753 4.371767 
1 1 1   13    5   28 o   49.831   1.6715  1109.06   73.777  1101.78  107.972  1115.44  101.045   49.667   2.4483   49.994   2.2762 -0.3270760 3.342909 
1 1 1   13    5   29 o   37.532   1.4376  634.195   47.451  559.502   69.097  700.859   65.277   35.406   2.1978   39.657   1.8538 -4.251087 2.875207 
1 1 1   13    5   30 o   53.551   1.5512  1283.34   72.426  1296.10   94.192  1264.89  113.284   53.907   1.9678   53.195   2.3984 0.7121201 3.102328 
1 1 1   13    5   31 o   57.293   2.0924  1519.07   93.911  1573.24  110.654  1379.59  177.560   59.346   2.0999   55.241   3.6199 4.104107 4.184868 
1 1 1   13    5   32 o   69.153   2.2138  2129.28  122.361  2096.66  144.010  2213.97  232.046   68.429   2.3701   69.878   3.7398 -1.448654 4.427612 
1 1 1   13    5   33 o   82.990   2.0136  3116.59  146.175  3209.35  192.653  2990.74  224.408   84.558   2.5659   81.422   3.1039 3.135872 4.027175 
1 1 1   13    5   34 o   19.630   1.6641  174.911   28.614  156.702   42.681  189.776   38.564   18.672   2.5743   20.589   2.1094 -1.917696 3.328170 
1 1 1   13    5   35 o   15.176   1.9644  118.453   22.923  136.743   27.619   77.960   41.095   17.488   1.7786   12.863   3.5032 4.624406 3.928870 
1 1 1   13    5   36 o   10.955   2.2905   54.257   26.034   83.633   35.593   20.458   38.179   13.293   3.0764   8.6162   3.3942 4.676718 4.580930 
1 1 1   13    5   37 o   21.081   2.9825  244.689   46.432  149.277   93.525  275.897   53.489   17.459   5.4438   24.702   2.4386 -7.242868 5.965055 
1 1 1   13    5   38 o   69.892   2.9995  2400.25  160.240  2522.21  187.927  2075.37  306.708   74.378   2.8455   65.405   5.2811 8.972710 5.998947 
1 1 1   13    6    0 o  178.639   5.6128 14359.01  881.363 12722.87  1249.96 15976.83  1242.94  168.316   8.4114  188.963   7.4339 -0.000000 0.000000 
1 1 1   13    6    1 o  247.603   6.5793 27745.56  1355.60 26751.10  2350.59 28241.13  1659.34  243.802   10.858  251.405   7.4332 -7.602463 13.15868 
1 1 1   13    6    2 o  221.761   5.3542 21675.14  917.196 22601.93  1838.54 21368.06  1058.29  224.516   9.2223  219.005   5.4421 5.510773 10.70830 
1 1 1   13    6    3 o  150.525   4.1018 10194.73  515.030  9818.31  889.253 10384.73  631.779  148.308   6.7527  152.742   4.6582 -4.434204 8.203504 
1 1 1   13    6    4 o   53.237   1.7978  1274.61   73.816  1228.30  145.572  1290.64   85.643   52.567   3.1187   53.906   1.7892 -1.339073 3.595533 
1 1 1   13    6    5 o  291.144   7.0418 37873.64  1579.98 38646.72  3157.98 37615.53  1824.78  292.177   12.172  290.111   7.0837 2.066833 14.08359 
1 1 1   13    6    6 o  177.239   3.4581 13957.15  533.694 14191.47  844.872 13801.57  688.439  178.415   5.3330  176.063   4.4036 2.351303 6.916172 
1 1 1   13    6    7 o   76.105   1.7981  2609.57  117.919  2417.89  187.423  2735.16  151.708   73.750   2.8621   78.461   2.1776 -4.710922 3.596275 
1 1 1   13    6    8 o  264.838   6.7298 32193.30  1352.32 30407.68  2710.30 32785.21  1560.44  258.841   11.792  270.834   6.4887 -11.99237 13.45961 
1 1 1   13    6    9 o   93.787   2.5558  3909.32  212.837   0.0000   0.0000  3909.32  212.837  ?   ?    93.787   2.5558      ?      ? 
1 1 1   13    6   10 o   90.937   2.6606  3641.94  201.608  3790.66  355.735  3571.57  244.699   92.254   4.3427   89.620   3.0750 2.634514 5.321109 
1 1 1   13    6   11 o   79.176   2.4765  2797.11  161.920  2768.12  287.096  2810.64  196.082   78.842   4.1010   79.510   2.7773 -0.6684113 4.952934 
1 1 1   13    6   12 o  228.035   9.7926 23500.68  1982.84   0.0000   0.0000 23500.68  1982.84  ?   ?   228.035   9.7926      ?      ? 
1 1 1   13    6   13 o  284.366   8.6897 36951.30  2193.87 36325.35  3105.81 37574.66  3099.39  281.883   12.409  286.848   12.169 -4.964844 17.37946 
1 1 1   13    6   14 o   39.049   1.6837  659.055   47.557  710.369  105.659  646.018   53.257   39.963   2.9776   38.136   1.5728 1.827049 3.367455 
1 1 1   13    6   15 o  151.319   4.7268 10216.11  635.102   0.0000   0.0000 10216.11  635.102  ?   ?   151.319   4.7268      ?      ? 
1 1 1   13    6   16 o   58.093   2.1464  1587.85   90.293  1352.62  188.421  1657.96  102.874   55.102   3.8511   61.084   1.8967 -5.982658 4.292791 
1 1 1   13    6   17 o   87.735   2.4577  3421.88  191.463   0.0000   0.0000  3421.88  191.463  ?   ?    87.735   2.4577      ?      ? 
1 1 1   13    6   18 o  177.113   5.4635 14024.46  859.229   0.0000   0.0000 14024.46  859.229  ?   ?   177.113   5.4635      ?      ? 
1 1 1   13    6   19 o  198.161   5.2851 17649.34  875.297 17853.57  1522.90 17548.59  1069.62  198.513   8.6396  197.810   6.0897 0.7029572 10.57015 
1 1 1   13    6   21 o   80.918   2.5110  2885.13  168.224  3017.71  300.783  2824.78  202.931   82.190   4.1215   79.646   2.8695 2.543839 5.021972 
1 1 1   13    6   22 o   56.549   2.1680  1445.54   99.160  1377.31  180.576  1475.00  118.651   55.529   3.6623   57.569   2.3211 -2.040028 4.335916 
1 1 1   13    6   23 o  118.073   3.5210  6410.06  340.460  5895.08  599.913  6654.73  413.499  114.183   5.9170  121.963   3.8182 -7.779671 7.041986 
1 1 1   13    6   24 o   72.575   2.8366  2349.41  182.801  2349.41  182.801   0.0000   0.0000   72.575   2.8366  ?   ?       ?      ? 
1 1 1   13    6   25 o   48.764   1.6199  1064.27   69.845  981.695  100.652  1140.96   97.000   46.921   2.4158   50.607   2.1586 -3.685299 3.239753 
1 1 1   13    6   26 o   13.129   1.9422   86.321   22.174   43.424   34.441  116.692   28.980   10.074   3.3200   16.184   2.0166 -6.110128 3.884472 
1 1 1   13    6   27 o   36.217   2.2192  583.233   70.797  622.019  108.431  554.411   93.470   37.243   3.2788   35.191   2.9913 2.052795 4.438306 
1 1 1   13    6   28 f   25.302   1.5912  289.957   35.202  252.147   52.244  321.399   47.641   23.755   2.4768   26.849   1.9983 -3.094532 3.182450 
1 1 1   13    6   29 o   50.436   1.5042  1126.71   66.650  1080.65   87.342  1190.93  103.128   49.226   1.9982   51.646   2.2488 -2.420223 3.008314 
1 1 1   13    6   30 o   52.879   1.7881  1252.52   83.270  1236.90  125.648  1264.75  111.194   52.558   2.6924   53.200   2.3539 -0.6415176 3.576268 
1 1 1   13    6   31 o   15.482   1.4742  108.086   20.007  126.929   28.169   88.905   28.421   16.865   1.8811   14.098   2.2703 2.766861 2.948360 
1 1 1   13    6   32 o   49.890   2.1026  1195.24   81.743  1296.91   97.514  954.931  149.921   53.876   2.0384   45.903   3.6782 7.972874 4.205235 
1 1 1   13    6   33 o   38.887   1.9836  733.377   57.497  787.852   66.922  579.813  112.362   42.012   1.7940   35.763   3.5384 6.248943 3.967164 
1 1 1   13    6   34 o   60.257   2.1708  1631.26  103.441  1619.13  121.197  1663.80  198.508   60.091   2.2714   60.423   3.6999 -0.3318748 4.341529 
1 1 1   13    6   35 o   61.667   1.7284  1713.22   93.734  1716.12  124.370  1709.40  142.615   61.789   2.2668   61.546   2.6097 0.2438927 3.456706 
1 1 1   13    6   36 o   20.327   1.8882  187.674   33.965  175.759   48.959  198.728   47.159   19.683   2.8013   20.971   2.5326 -1.287617 3.776391 
1 1 1   13    6   37 o   10.103   3.4819   43.393   37.873   0.0000   0.0000   43.393   37.873  ?   ?    10.103   3.4819      ?      ? 
1 1 1   13    6   38 o   21.661   2.8250  233.012   45.503  203.068   89.851  243.341   52.771   20.167   5.0334   23.155   2.5666 -2.987881 5.650051 
1 1 1   13    7    0 o   50.593   2.2230  1156.23   98.358  1079.40  143.998  1223.42  134.669   48.950   3.3490   52.236   2.9244 -0.000000 0.000000 
1 1 1   13    7    1 o  117.073   3.4526  6302.89  331.267  5566.15  577.016  6665.10  404.585  111.729   5.8162  122.417   3.7220 -10.68822 6.905168 
1 1 1   13    7    2 o   66.232   2.1534  1906.26  119.569  2080.93  210.670  1823.25  145.227   68.409   3.4682   64.056   2.5533 4.352341 4.306729 
1 1 1   13    7    3 o  132.752   4.1763  7842.75  492.284   0.0000   0.0000  7842.75  492.284  ?   ?   132.752   4.1763      ?      ? 
1 1 1   13    7    4 o  253.542   6.7186 29192.64  1418.64 28080.22  2453.55 29751.31  1738.75  249.290   11.084  257.795   7.5959 -8.505005 13.43717 
1 1 1   13    7    5 o  212.252   4.0979 20048.73  757.488 20393.43  1198.57 19819.50  977.439  213.663   6.3175  210.840   5.2210 2.822617 8.195712 
1 1 1   13    7    6 o  220.499   4.3546 21887.36  831.457 20908.36  1315.52 22538.60  1072.94  216.203   6.8525  224.795   5.3753 -8.592300 8.709215 
1 1 1   13    7    7 o  205.812   4.0513 19046.61  722.147 18235.74  1142.82 19585.61  931.744  202.010   6.3711  209.614   5.0060 -7.603012 8.102568 
1 1 1   13    7    8 o  293.451   5.7083 38753.49  1454.47 38077.72  2300.99 39203.18  1877.03  290.978   8.9057  295.923   7.1434 -4.945038 11.41667 
1 1 1   13    7    9 o   76.673   1.7775  2617.96  118.193  2588.53  188.055  2637.18  151.957   76.307   2.7754   77.039   2.2214 -0.7317657 3.554948 
1 1 1   13    7   10 o  141.003   4.3937  8857.56  550.100   0.0000   0.0000  8857.56  550.100  ?   ?   141.003   4.3937      ?      ? 
1 1 1   13    7   11 o  147.604   4.7097  9778.97  615.370  8994.64  876.573 10541.13  864.091  141.696   6.9670  153.513   6.3391 -11.81694 9.419325 
1 1 1   13    7   12 o  120.301   3.2066  6252.83  325.518  7077.22  569.701  5853.22  396.643  125.947   5.0942  114.656   3.8960 11.29102 6.413248 
1 1 1   13    7   13 f   72.591   2.2644  2366.57  123.368  2303.08  253.818  2386.21  141.164   71.906   3.9753   73.276   2.1696 -1.370499 4.528832 
1 1 1   13    7   14 o   64.984   2.0411  1828.66  100.714  1974.56  209.010  1784.54  114.937   66.598   3.5344   63.370   2.0426 3.227783 4.082212 
1 1 1   13    7   15 o  181.895   4.7488 15083.12  654.947 14367.33  1318.07 15317.80  754.713  178.489   8.3166  185.302   4.5869 -6.813599 9.497602 
1 1 1   13    7   16 o  175.474   4.4076 13730.12  686.756   0.0000   0.0000 13730.12  686.756  ?   ?   175.474   4.4076      ?      ? 
1 1 1   13    7   17 o   68.854   2.6137  2107.95  159.796   0.0000   0.0000  2107.95  159.796  ?   ?    68.854   2.6137      ?      ? 
1 1 1   13    7   18 o  154.324   4.3328 10865.43  552.646 10136.08  961.958 11224.74  675.191  150.107   7.2172  158.542   4.7962 -8.435287 8.665576 
1 1 1   13    7   19 o   95.829   4.5764  4101.77  389.406   0.0000   0.0000  4101.77  389.406  ?   ?    95.829   4.5764      ?      ? 
1 1 1   13    7   20 o   82.329   4.2998  3027.87  314.326  3027.87  314.326   0.0000   0.0000   82.329   4.2998  ?   ?       ?      ? 
1 1 1   13    7   21 o   47.734   2.0469  1031.69   77.159  977.842  145.990  1052.56   90.891   46.819   3.5117   48.649   2.1041 -1.829945 4.093786 
1 1 1   13    7   22 o   99.586   3.0322  4498.43  247.810  4298.61  439.928  4591.30  299.919   97.764   5.0678  101.408   3.3308 -3.644203 6.064364 
1 1 1   13    7   23 o   47.745   2.2948  1018.04   96.745  1015.49  144.550  1020.11  130.208   47.676   3.4145   47.813   3.0669 -0.1372795 4.589680 
1 1 1   13    7   24 o  164.538   4.5409 12420.72  625.759 12591.03  770.691 12091.20  1071.99  166.944   5.1991  162.131   7.4463 4.812393 9.081719 
1 1 1   13    7   25 o   36.002   1.5614  584.709   49.172  527.565   73.976  629.943   65.818   34.393   2.4223   37.611   1.9708 -3.218109 3.122755 
1 1 1   13    7   26 o   18.854   1.7240  163.531   27.951  132.240   42.470  187.441   37.125   17.199   2.7809   20.509   2.0386 -3.309958 3.448082 
1 1 1   13    7   27 o   42.728   2.1548  814.151   81.752   0.0000   0.0000  814.151   81.752  ?   ?    42.728   2.1548      ?      ? 
1 1 1   13    7   28 o   41.691   2.2969  774.627   84.298  824.295  129.462  738.068  111.072   42.819   3.4050   40.563   3.0838 2.255955 4.593880 
1 1 1   13    7   29 o   39.404   1.6324  695.795   56.553  677.440   85.584  710.023   75.347   38.922   2.4763   39.885   2.1275 -0.9624062 3.264740 
1 1 1   13    7   30 f   55.872   2.2344  1424.29  107.059  1493.67  136.864  1314.92  171.845   57.749   2.6690   53.995   3.5843 3.754475 4.468864 
1 1 1   13    7   31 f   30.022   2.0153  396.868   53.146  331.758   69.986  485.560   81.683   27.165   2.9014   32.879   2.7979 -5.713430 4.030686 
1 1 1   13    7   32 f   60.409   2.3086  1669.06  120.052  1745.16  154.250  1552.16  191.197   62.314   2.7878   58.504   3.6805 3.810032 4.617130 
1 1 1   13    7   33 o   78.901   3.0664  2841.12  214.310  3121.99  314.210  2596.80  293.055   82.560   4.2861   75.242   4.3864 7.318382 6.132771 
1 1 1   13    7   34 o   51.079   2.6887  1205.06  119.968  1101.23  181.816  1285.13  159.656   48.958   4.1824   53.200   3.3798 -4.242104 5.377345 
1 1 1   13    7   35 o   68.371   2.9117  2166.96  175.890  2178.10  262.150  2157.84  237.208   68.386   4.3172   68.356   3.9081 0.2986908E-01 5.823337 
1 1 1   13    7   36 o   41.109   2.2840  749.895   72.818  819.600  146.194  726.895   83.977   42.067   3.9138   40.150   2.3555 1.917072 4.567957 
1 1 1   13    7   37 o   16.204   2.0154  118.449   27.676   79.475   36.424  171.684   42.570   12.927   3.1923   19.481   2.4609 -6.554821 4.030720 
1 1 1   13    8    0 o  175.246   5.3882 13771.10  834.509 14288.26  1186.60 13265.00  1173.85  178.544   7.5150  171.949   7.7238 -0.000000 0.000000 
1 1 1   13    8    1 o  139.389   3.1076  8652.87  384.530  8867.94  543.806  8437.81  543.810  141.127   4.3396  137.651   4.4492 3.475281 6.215102 
1 1 1   13    8    2 o  226.974   6.8203 23037.45  1374.57   0.0000   0.0000 23037.45  1374.57  ?   ?   226.974   6.8203      ?      ? 
1 1 1   13    8    3 o  102.522   3.4027  4675.06  309.760   0.0000   0.0000  4675.06  309.760  ?   ?   102.522   3.4027      ?      ? 
1 1 1   13    8    4 o   88.454   3.0471  3484.54  239.170  3499.32  332.675  3468.72  344.090   88.654   4.2261   88.255   4.3908 0.3984299 6.094193 
1 1 1   13    8    5 o  206.860   5.4303 19250.13  939.360 18957.50  1622.48 19397.68  1152.09  205.341   8.8985  208.378   6.2266 -3.037537 10.86067 
1 1 1   13    8    6 o   59.757   1.9488  1621.77   89.691  1517.91  175.887  1658.27  104.267   58.417   3.3908   61.097   1.9219 -2.679642 3.897653 
1 1 1   13    8    7 o  104.891   2.2111  4875.62  201.962  4978.08  320.009  4807.79  260.364  105.788   3.4067  103.994   2.8196 1.793671 4.422214 
1 1 1   13    8    8 o   17.092   1.2875  126.936   19.325  153.094   29.999  108.381   25.266   18.564   1.8199   15.620   1.8217 2.944475 2.574949 
1 1 1   13    8    9 o  200.183   3.9005 17845.22  679.837 18111.65  1075.95 17668.17  877.106  201.319   6.0189  199.046   4.9626 2.272675 7.800997 
1 1 1   13    8   10 o  261.120   6.8379 30699.90  1497.33 30495.81  1835.71 31105.58  2588.17  260.559   7.9344  261.681   11.139 -1.121521 13.67574 
1 1 1   13    8   11 o   41.588   2.1002  762.388   77.206  863.016  115.335  680.685  103.926   44.053   2.9485   39.123   2.9916 4.930328 4.200428 
1 1 1   13    8   12 o   67.805   2.3835  2105.16  131.633  1893.27  233.119  2204.34  159.493   65.194   4.0270   70.416   2.5508 -5.222260 4.766943 
1 1 1   13    8   13 o  161.298   4.8129 12200.78  630.850 10261.76  1097.60 13157.30  770.902  150.927   8.1902  171.669   5.0573 -20.74242 9.625753 
1 1 1   13    8   14 o  201.315   5.3294 18779.19  807.828 17155.02  1622.98 19314.09  931.402  194.651   9.3902  207.980   5.0435 -13.32930 10.65889 
1 1 1   13    8   15 o  131.198   3.4242  7662.67  398.901   0.0000   0.0000  7662.67  398.901  ?   ?   131.198   3.4242      ?      ? 
1 1 1   13    8   16 o  173.377   5.3966 13429.39  830.792   0.0000   0.0000 13429.39  830.792  ?   ?   173.377   5.3966      ?      ? 
1 1 1   13    8   17 o   87.128   3.0604  3377.91  236.767   0.0000   0.0000  3377.91  236.767  ?   ?    87.128   3.0604      ?      ? 
1 1 1   13    8   18 o  137.206   3.9440  8488.77  450.487  8257.86  782.539  8603.23  550.933  135.591   6.4997  138.821   4.4695 -3.230209 7.888093 
1 1 1   13    8   19 o  163.204   5.0949 12012.35  738.093 12446.77  1051.97 11591.13  1035.86  166.136   7.1311  160.272   7.2788 5.863998 10.18983 
1 1 1   13    8   20 o   36.040   1.9840  603.937   53.317  530.952  107.724  627.617   61.360   34.504   3.5160   37.575   1.8391 -3.070919 3.967962 
1 1 1   13    8   21 o   42.267   2.1425  850.663   69.813  683.920  130.767  917.134   82.564   39.125   3.7641   45.408   2.0477 -6.282841 4.285014 
1 1 1   13    8   22 o   80.505   4.2940  2905.24  306.956  2905.24  306.956   0.0000   0.0000   80.505   4.2940  ?   ?       ?      ? 
1 1 1   13    8   23 o   27.272   2.1704  333.500   51.533  323.988   80.665  340.059   66.983   26.927   3.3737   27.617   2.7315 -0.6902962 4.340863 
1 1 1   13    8   24 o   69.279   2.3841  2148.96  134.778  2146.73  244.569  2149.93  161.518   69.141   3.9837   69.416   2.6204 -0.2750626 4.768249 
1 1 1   13    8   25 o   21.186   1.4920  206.931   25.788  181.846   45.221  219.020   31.392   20.185   2.5230   22.188   1.5934 -2.002247 2.984046 
1 1 1   13    8   26 o   55.657   2.6044  1418.38  126.236  1164.68  184.891  1639.91  172.773   50.827   4.0968   60.488   3.2168 -9.661629 5.208745 
1 1 1   13    8   27 o   43.312   2.0389  836.323   78.411   0.0000   0.0000  836.323   78.411  ?   ?    43.312   2.0389      ?      ? 
1 1 1   13    8   28 o   24.863   2.6030  304.643   51.576  204.187   80.904  373.422   66.943   20.832   4.5049   28.894   2.6092 -8.062725 5.205991 
1 1 1   13    8   29 o   87.279   2.7578  3401.29  197.770  3555.69  358.040  3333.49  237.248   88.401   4.5613   86.158   3.1012 2.243439 5.515676 
1 1 1   13    8   30 o   40.950   2.1102  743.534   64.652  772.351  135.540  735.046   73.559   41.326   3.6937   40.574   2.0418 0.7519608 4.220439 
1 1 1   13    8   31 o   91.792   3.3415  3857.07  271.964  4084.37  397.476  3656.99  372.928   94.314   4.7462   89.269   4.7048 5.045052 6.682941 
1 1 1   13    8   32 o   72.624   2.8995  2383.70  184.975  2920.83  275.209  1941.10  249.819   80.124   3.8683   65.124   4.3202 15.00027 5.798908 
1 1 1   13    8   33 o   10.325   2.4083   33.531   23.453   78.255   47.579   19.176   26.955   12.995   3.8497   7.6553   2.8948 5.339941 4.816670 
1 1 1   13    8   34 o   34.648   1.6798  529.662   48.882  569.164   85.443  510.443   59.598   35.529   2.7083   33.766   1.9878 1.763020 3.359515 
1 1 1   13    8   35 o   67.458   2.6521  2115.19  141.497  2063.23  267.430  2135.39  166.751   66.280   4.5440   68.636   2.7361 -2.356232 5.304192 
1 1 1   13    8   36 o   98.577   2.5610  4480.73  223.726  4524.60  327.404  4442.30  306.430   98.919   3.7275   98.235   3.5130 0.6847000 5.122073 
1 1 1   13    8   37 o   23.676   1.9907  256.758   40.435  248.841   65.686  261.588   51.309   23.301   3.1748   24.052   2.4025 -0.7509823 3.981425 
1 1 1   13    9    0 o  216.008   6.7098 21018.85  1278.50 19588.68  1815.49 22425.86  1800.73  208.557   9.8537  223.459   9.1098 -0.000000 0.000000 
1 1 1   13    9    1 o  192.928   4.1584 16630.19  711.489 17575.13  1006.14 15685.00  1006.26  198.445   5.7099  187.411   6.0468 11.03357 8.316708 
1 1 1   13    9    2 o   95.094   3.2617  4021.66  275.410   0.0000   0.0000  4021.66  275.410  ?   ?    95.094   3.2617      ?      ? 
1 1 1   13    9    3 o   16.435   2.0669  120.005   30.163   0.0000   0.0000  120.005   30.163  ?   ?    16.435   2.0669      ?      ? 
1 1 1   13    9    4 o  169.588   3.6787 12824.93  553.951 12855.01  783.041 12794.80  783.770  169.788   5.1939  169.387   5.2110 0.4005890 7.357392 
1 1 1   13    9    5 o  151.431   4.7017 10252.17  632.048  9942.09  885.971 10573.54  901.946  149.093   6.6923  153.769   6.6058 -4.676376 9.403410 
1 1 1   13    9    6 o  247.605   5.2458 27477.60  1153.07 26794.51  1630.29 28161.35  1631.09  244.497   7.5094  250.713   7.3268 -6.215790 10.49160 
1 1 1   13    9    7 o   31.937   1.3640  456.562   38.301  482.997   51.641  424.242   57.100   32.974   1.7637   30.900   2.0811 2.073956 2.727949 
1 1 1   13    9    8 o   13.205   1.3741   80.155   14.130   75.138   25.923   82.275   16.854   12.799   2.3682   13.611   1.3945 -0.8112173 2.748259 
1 1 1   13    9    9 o  181.509   3.9569 14715.26  637.532 14284.95  901.042 15146.65  902.171  178.837   5.6742  184.182   5.5164 -5.345215 7.913727 
1 1 1   13    9   10 o  102.512   2.9425  4621.63  255.357  4490.34  314.472  4875.79  437.529  100.450   3.5257  104.575   4.7119 -4.125511 5.884940 
1 1 1   13    9   11 o   35.752   1.6962  584.624   48.975  610.026   58.904  527.743   88.144   37.056   1.7902   34.448   2.8817 2.607677 3.392486 
1 1 1   13    9   12 o  135.609   3.7090  8146.81  421.160  8414.34  734.459  8015.74  514.077  137.123   6.0322  134.094   4.3175 3.028702 7.418069 
1 1 1   13    9   13 o  160.654   4.2952 11509.54  577.006 11684.74  1004.55 11423.27  704.886  161.344   7.0119  159.964   4.9626 1.379974 8.590333 
1 1 1   13    9   14 f  200.889   5.2415 18486.69  797.973 17478.73  1603.07 18818.72  920.061  196.501   9.1876  205.276   5.0477 -8.774307 10.48292 
1 1 1   13    9   15 o   90.543   2.5679  3644.92  206.454   0.0000   0.0000  3644.92  206.454  ?   ?    90.543   2.5679      ?      ? 
1 1 1   13    9   16 o  104.542   3.5670  4866.47  331.112   0.0000   0.0000  4866.47  331.112  ?   ?   104.542   3.5670      ?      ? 
1 1 1   13    9   17 o   36.248   1.9953  611.713   55.332  530.611  107.302  641.091   64.581   34.515   3.5012   37.981   1.9149 -3.466782 3.990674 
1 1 1   13    9   18 o   71.202   3.9859  2261.38  251.999  2261.38  251.999   0.0000   0.0000   71.202   3.9859  ?   ?       ?      ? 
1 1 1   13    9   19 o   86.659   3.1548  3375.38  241.406  3080.57  349.243  3645.11  334.061   82.977   4.7401   90.340   4.1645 -7.362793 6.309601 
1 1 1   13    9   20 o  131.862   3.8027  7917.91  412.580  7505.71  727.155  8113.61  501.038  129.003   6.3481  134.721   4.1884 -5.718002 7.605344 
1 1 1   13    9   21 o   48.067   2.1666  1083.24   80.304  922.747  152.982  1144.29   94.347   45.422   3.7930   50.711   2.0953 -5.288746 4.333262 
1 1 1   13    9   22 o   82.337   3.1031  3072.05  224.506  2697.60  327.347  3404.61  308.491   77.477   4.7583   87.197   3.9843 -9.720192 6.206116 
1 1 1   13    9   23 o  105.258   3.4913  4957.64  326.305   0.0000   0.0000  4957.64  326.305  ?   ?   105.258   3.4913      ?      ? 
1 1 1   13    9   24 o   77.026   2.8726  2657.45  196.034  2913.09  286.627  2432.77  268.707   80.505   4.0097   73.546   4.1147 6.959679 5.745252 
1 1 1   13    9   25 o   31.214   2.0322  434.147   56.324   0.0000   0.0000  434.147   56.324  ?   ?    31.214   2.0322      ?      ? 
1 1 1   13    9   26 o   26.088   2.0392  303.350   47.237   0.0000   0.0000  303.350   47.237  ?   ?    26.088   2.0392      ?      ? 
1 1 1   13    9   27 o   56.808   2.2428  1463.33  101.439  1413.77  190.149  1483.04  119.930   55.991   3.8246   57.626   2.3438 -1.634888 4.485684 
1 1 1   13    9   28 o  112.995   5.3828  5856.15  540.070   0.0000   0.0000  5856.15  540.070  ?   ?   112.995   5.3828      ?      ? 
1 1 1   13    9   29 o   15.326   2.3649  123.483   36.519   4.1415   58.447  199.913   46.773   9.5093   4.0203   21.142   2.4915 -11.63269 4.729761 
1 1 1   13    9   30 o   5.0209   1.5910  -0.2804   9.9608 -19.7755   30.687   2.0155   10.531   5.8487   2.6676   4.1932   1.7347 1.655516 3.181990 
1 1 1   13    9   31 o   56.076   2.7938  1412.86  139.111  1412.86  139.111   0.0000   0.0000   56.076   2.7938  ?   ?       ?      ? 
1 1 1   13    9   32 o   11.313   2.3321   57.844   27.129   21.851   40.092   88.243   36.845   8.9039   3.4872   13.723   3.0973 -4.818902 4.664123 
1 1 1   13    9   33 o   33.309   1.7619  464.520   50.218  685.886   83.867  340.791   62.700   39.086   2.4165   27.532   2.5648 11.55414 3.523873 
1 1 1   13    9   34 f   13.347   3.7515   50.927   67.355   5.1914  109.505   78.760   85.427   12.602   5.4204   14.092   5.1880 -1.490935 7.503090 
1 1 1   13    9   35 o   43.224   2.3493  862.680   74.058  840.751  157.646  868.889   83.891   42.492   4.1782   43.956   2.1494 -1.463680 4.698625 
1 1 1   13    9   36 o   47.230   1.8291  1031.44   72.852  940.634  120.860  1083.27   91.303   45.398   2.9982   49.061   2.0959 -3.663502 3.658124 
1 1 1   13    9   37 o   14.953   2.7557  110.252   38.580   66.798   57.016  146.952   52.398   12.345   4.2712   17.562   3.4832 -5.217050 5.511407 
1 1 1   13   10    0 o  280.271   8.5412 35497.46  2116.00 34688.52  3000.69 36297.60  2984.34  277.006   12.254  283.535   11.901 -0.000000 0.000000 
1 1 1   13   10    1 o  205.256   5.3902 18752.95  930.541 19300.78  1606.25 18476.20  1141.63  207.189   8.7309  203.322   6.3235 3.866470 10.78033 
1 1 1   13   10    2 o   97.124   3.2942  4203.94  283.853  4219.56  393.739  4187.03  409.587   97.320   4.5564   96.929   4.7589 0.3911285 6.588494 
1 1 1   13   10    3 o  112.499   3.1399  5569.61  295.944  5842.16  517.499  5437.15  360.757  114.460   5.0918  110.537   3.6755 3.922409 6.279801 
1 1 1   13   10    4 f  192.536   5.0848 16503.63  820.141 16913.43  1425.80 16300.99  1002.61  194.034   8.2755  191.038   5.9106 2.996155 10.16952 
1 1 1   13   10    5 o  308.340   9.2280 43559.63  2518.55 39547.96  3551.91 47616.11  3571.70  293.632   13.623  323.049   12.452 -29.41672 18.45608 
1 1 1   13   10    6 o  175.652   5.5407 13883.89  861.994 14825.49  1209.40 12911.65  1228.92  181.803   7.4918  169.500   8.1652 12.30226 11.08140 
1 1 1   13   10    7 o   46.354   1.4109  967.892   55.973  902.896   90.674  1007.91   71.148   45.075   2.2655   47.634   1.6821 -2.559414 2.821706 
1 1 1   13   10    8 o   71.110   1.9229  2248.35  121.401  2267.88  170.973  2228.49  172.409   71.423   2.6959   70.798   2.7425 0.6246262 3.845717 
1 1 1   13   10    9 o  281.120   7.4097 35772.37  1745.54 36036.82  3015.97 35639.16  2140.48  280.923   12.091  281.317   8.5690 -0.3943481 14.81938 
1 1 1   13   10   10 o   54.836   1.7203  1340.77   83.277  1168.50  117.239  1516.19  118.310   51.266   2.5755   58.407   2.2813 -7.140106 3.440517 
1 1 1   13   10   11 o  122.918   2.7861  6731.99  304.023  6644.82  432.339  6817.26  427.607  122.126   3.9869  123.711   3.8927 -1.584557 5.572102 
1 1 1   13   10   12 o  166.734   4.3791 12286.94  615.050 12959.32  1064.49 11949.98  753.565  169.902   7.0560  163.567   5.1885 6.334366 8.758288 
1 1 1   13   10   13 o   90.138   2.9088  3694.68  215.931  3420.38  377.875  3827.67  263.122   87.533   4.8617   92.742   3.1952 -5.208847 5.817699 
1 1 1   13   10   14 o  241.022   7.4179 26098.98  1587.54   0.0000   0.0000 26098.98  1587.54  ?   ?   241.022   7.4179      ?      ? 
1 1 1   13   10   15 o   47.830   2.2905  1016.89   97.280   0.0000   0.0000  1016.89   97.280  ?   ?    47.830   2.2905      ?      ? 
1 1 1   13   10   16 o  108.446   3.0927  5186.28  281.808  5435.18  489.714  5063.04  344.578  110.286   5.0008  106.606   3.6402 3.680344 6.185341 
1 1 1   13   10   17 f  155.415   5.0140 10801.70  691.929   0.0000   0.0000 10801.70  691.929  ?   ?   155.415   5.0140      ?      ? 
1 1 1   13   10   18 o   97.428   4.6579  4244.43  402.959   0.0000   0.0000  4244.43  402.959  ?   ?    97.428   4.6579      ?      ? 
1 1 1   13   10   19 o  121.127   4.0038  6600.95  429.988  6406.00  619.250  6782.45  597.522  119.351   5.8433  122.903   5.4753 -3.552460 8.007636 
1 1 1   13   10   20 o  117.030   3.9124  6176.02  406.107  6022.64  583.524  6320.10  565.541  115.571   5.6862  118.488   5.3753 -2.916618 7.824791 
1 1 1   13   10   21 o   86.934   4.5436  3391.96  350.737  3391.96  350.737   0.0000   0.0000   86.934   4.5436  ?   ?       ?      ? 
1 1 1   13   10   22 o   34.367   2.2345  536.023   66.345  485.999  103.928  570.431   86.194   32.965   3.5505   35.768   2.7139 -2.803051 4.468949 
1 1 1   13   10   23 o   82.059   2.5230  2928.03  171.300  3263.80  310.839  2781.59  205.286   85.214   4.1081   78.905   2.9300 6.308769 5.045937 
1 1 1   13   10   24 o   89.175   3.0918  3558.68  244.819   0.0000   0.0000  3558.68  244.819  ?   ?    89.175   3.0918      ?      ? 
1 1 1   13   10   25 o   42.354   2.0002  811.374   68.161  780.529  125.497  824.279   81.177   41.709   3.3886   42.999   2.1261 -1.289921 4.000402 
1 1 1   13   10   26 o   79.819   2.2105  2894.05  154.536  2515.41  227.575  3218.05  210.513   74.832   3.4249   84.806   2.7956 -9.973366 4.421004 
1 1 1   13   10   27 o   41.839   1.6389  812.730   57.651  672.401   93.435  898.999   73.260   38.761   2.7147   44.916   1.8369 -6.155033 3.277773 
1 1 1   13   10   28 f   27.445   2.4937  326.454   58.724  389.488   99.555  292.819   72.723   29.364   3.8182   25.525   3.2086 3.839159 4.987394 
1 1 1   13   10   29 o   61.730   2.2972  1733.03  122.307  1796.47  157.162  1635.60  194.762   63.286   2.7967   60.173   3.6452 3.113586 4.594457 
1 1 1   13   10   30 o   70.409   2.4361  2190.10  149.098  2010.36  189.319  2483.65  241.944   66.778   3.1928   74.039   3.6802 -7.260811 4.872149 
1 1 1   13   10   31 o   60.781   2.7128  1659.77  146.412  1659.77  146.412   0.0000   0.0000   60.781   2.7128  ?   ?       ?      ? 
1 1 1   13   10   32 o   36.560   1.7154  597.154   54.468  610.955   86.986  588.253   69.859   36.869   2.6571   36.251   2.1703 0.6176300 3.430781 
1 1 1   13   10   33 o   12.981   2.6845   74.779   30.258   86.076   58.281   70.610   35.403   13.700   4.3015   12.261   3.2130 1.439034 5.369061 
1 1 1   13   10   34 o   46.349   2.2053  898.661   79.547  1151.15  164.374  821.445   90.900   50.011   3.7016   42.687   2.3982 7.324001 4.410555 
1 1 1   13   10   35 o   8.8512   2.4472   12.651   25.229   49.253   50.458   0.4506   29.132   11.093   4.0018   6.6099   2.8181 4.482749 4.894467 
1 1 1   13   10   36 o   28.346   1.8453  337.548   44.639  505.089   75.188  246.351   55.473   33.396   2.5356   23.296   2.6818 10.09992 3.690658 
1 1 1   13   11    0 o  195.420   8.4642 17159.19  1462.45   0.0000   0.0000 17159.19  1462.45  195.420   8.4642  195.420   8.4642 -0.000000 0.000000 
1 1 1   13   11    1 o  198.713   5.4240 18243.93  888.545 16232.36  1532.43 19262.75  1090.59  189.790   9.0933  207.637   5.9152 -17.84711 10.84795 
1 1 1   13   11    2 o  117.145   3.8456  6131.58  399.547  6283.76  556.296  5969.43  574.220  118.666   5.2795  115.624   5.5930 3.041969 7.691210 
1 1 1   13   11    3 o   26.316   1.6935  293.592   37.498  351.951   66.693  266.614   45.344   28.137   2.6694   24.496   2.0847 3.641306 3.387001 
1 1 1   13   11    4 o   52.130   1.9495  1196.93   86.220  1246.07  146.612  1170.95  106.602   52.930   3.1195   51.330   2.3389 1.599861 3.898931 
1 1 1   13   11    5 o  121.402   4.0482  6607.31  434.118  7363.76  613.064  5846.54  614.812  128.440   5.3755  114.363   6.0544 14.07682 8.096409 
1 1 1   13   11    6 o  166.373   4.6020 12540.28  633.946 12826.64  773.432 11954.05  1106.63  169.552   5.1373  163.195   7.6368 6.356506 9.203950 
1 1 1   13   11    7 o  163.340   4.3588 11833.08  600.889 12252.18  1031.54 11617.83  739.267  165.332   7.0265  161.349   5.1600 3.983597 8.717690 
1 1 1   13   11    8 o  179.998   5.5724 14568.41  890.449 14536.86  1246.63 14601.27  1272.34  179.820   7.8075  180.176   7.9528 -0.3557892 11.14470 
1 1 1   13   11    9 o  137.030   3.1111  8371.29  378.534  8288.83  533.768  8454.73  536.903  136.350   4.4087  137.710   4.3908 -1.360016 6.222220 
1 1 1   13   11   10 o  154.022   3.0895 10571.06  414.216 10604.70  654.194 10548.56  535.154  154.163   4.7790  153.881   3.9166 0.2818756 6.178915 
1 1 1   13   11   11 o  148.583   3.3070  9851.78  436.239  9720.85  619.370  9980.67  614.528  147.595   4.7260  149.570   4.6271 -1.975128 6.614020 
1 1 1   13   11   12 o  123.636   3.4125  6826.26  353.621  6812.56  610.363  6833.18  433.854  123.434   5.5689  123.839   3.9455 -0.4053726 6.824919 
1 1 1   13   11   13 o   72.539   2.3939  2517.81  130.550  2006.60  253.356  2702.61  152.330   67.098   4.2524   77.981   2.2000 -10.88321 4.787807 
1 1 1   13   11   14 o  254.469   7.7057 29139.00  1741.14   0.0000   0.0000 29139.00  1741.14  ?   ?   254.469   7.7057      ?      ? 
1 1 1   13   11   15 o   95.049   2.8558  3996.95  227.286  4120.81  396.266  3936.22  277.463   96.073   4.6452   94.025   3.3234 2.048584 5.711586 
1 1 1   13   11   16 o  100.776   3.0720  4550.99  257.599  4482.76  449.511  4584.36  314.332  100.115   5.0566  101.438   3.4898 -1.322884 6.143930 
1 1 1   13   11   17 o   69.240   2.7869  2143.38  170.965  2051.50  246.538  2228.50  237.290   67.794   4.0955   70.686   3.7806 -2.892242 5.573734 
1 1 1   13   11   18 o  169.141   4.6141 12891.74  648.792 12931.79  1138.04 12872.46  789.688  168.870   7.5896  169.411   5.2496 -0.5403595 9.228271 
1 1 1   13   11   19 o   46.538   1.8676  965.542   72.928  961.567  125.553  967.567   89.592   46.441   3.0446   46.634   2.1636 -0.1928291 3.735116 
1 1 1   13   11   20 o   67.791   2.7120  2067.12  162.145  1938.59  238.979  2176.77  220.723   65.792   4.0908   69.790   3.5618 -3.998039 5.424091 
1 1 1   13   11   21 o   22.995   2.4611  250.734   45.821  204.992   75.196  277.751   57.790   21.025   4.1751   24.965   2.6070 -3.939827 4.922172 
1 1 1   13   11   22 o   75.014   2.8976  2536.95  191.782  2427.95  284.048  2628.26  259.988   73.472   4.3540   76.556   3.8246 -3.083664 5.795255 
1 1 1   13   11   23 o   42.942   2.1227  847.757   71.018  775.455  135.823  874.961   83.315   41.570   3.6797   44.314   2.1173 -2.744625 4.245372 
1 1 1   13   11   24 o   86.516   3.0331  3350.53  233.007   0.0000   0.0000  3350.53  233.007  ?   ?    86.516   3.0331      ?      ? 
1 1 1   13   11   25 o   54.797   2.6413  1388.30  124.525  1036.29  180.853  1705.61  171.712   47.901   4.2520   61.693   3.1346 -13.79162 5.282544 
1 1 1   13   11   26 o   23.941   1.6260  258.487   33.843  242.447   52.647  269.783   44.181   23.287   2.5461   24.596   2.0229 -1.309450 3.251913 
1 1 1   13   11   27 o   41.951   1.6715  784.711   61.397  796.320   95.401  776.503   80.217   42.194   2.5463   41.708   2.1660 0.4855766 3.342964 
1 1 1   13   11   28 o   94.287   3.3172  4023.18  276.509  4586.27  408.476  3546.91  375.667  100.391   4.5823   88.182   4.7977 12.20882 6.634455 
1 1 1   13   11   29 o   66.866   1.9777  2010.11  116.552  1987.51  175.254  2028.04  156.069   66.480   2.9689   67.251   2.6135 -0.7708893 3.955340 
1 1 1   13   11   30 o   19.039   4.0139  170.778   65.719  170.778   65.719   0.0000   0.0000   19.039   4.0139  ?   ?       ?      ? 
1 1 1   13   11   31 o   61.459   2.3164  1696.95  123.623  1659.03  158.280  1756.26  197.961   60.690   2.9371   62.227   3.5828 -1.536289 4.632795 
1 1 1   13   11   32 o   33.393   1.6911  495.588   48.675  520.406   79.821  480.896   61.416   34.012   2.6430   32.773   2.1104 1.238823 3.382234 
1 1 1   13   11   33 f   51.533   2.4712  1252.97   95.945  1130.31  191.258  1294.22  110.910   49.403   4.3599   53.663   2.3276 -4.259876 4.942361 
1 1 1   13   11   34 o   37.113   1.7543  620.073   54.271  628.201   94.924  616.125   66.149   37.184   2.8750   37.041   2.0112 0.1425705 3.508611 
1 1 1   13   11   35 o   54.914   1.9033  1355.80   91.791  1453.17  142.517  1286.78  119.994   56.516   2.8400   53.313   2.5348 3.202862 3.806637 
1 1 1   13   11   36 f   31.094   2.2273  447.964   60.770  499.480   83.495  389.933   88.617   33.108   2.8402   29.081   3.4318 4.026485 4.454649 
1 1 1   13   12    0 o  108.034   5.0374  5227.73  480.831   0.0000   0.0000  5227.73  480.831  108.034   5.0374  108.034   5.0374 -0.000000 0.000000 
1 1 1   13   12    1 f  252.543   6.7084 29150.79  1409.52 27737.29  2433.85 29864.13  1728.98  247.108   11.092  257.978   7.5478 -10.87010 13.41673 
1 1 1   13   12    2 o  136.142   3.0373  8258.83  367.084  8444.55  518.702  8072.48  519.570  137.681   4.2429  134.602   4.3472 3.078583 6.074503 
1 1 1   13   12    3 o  116.193   2.7095  6010.82  279.543  6026.06  394.580  5995.46  396.093  116.342   3.8196  116.044   3.8440 0.2978973 5.419011 
1 1 1   13   12    4 o  121.609   3.4456  6515.62  351.227  6838.74  613.586  6358.15  428.344  123.737   5.5846  119.482   4.0374 4.255241 6.891191 
1 1 1   13   12    5 o   96.058   2.9679  4142.75  236.296  4022.05  413.965  4201.08  287.787   94.950   4.9100   97.167   3.3356 -2.216629 5.935840 
1 1 1   13   12    6 o   26.119   1.4942  307.194   34.180  338.729   46.338  269.560   50.621   27.611   1.8900   24.627   2.3149 2.984562 2.988483 
1 1 1   13   12    7 f  228.769   7.1802 23793.04  1455.99 25087.22  2043.87 22459.59  2074.64  235.275   9.7834  222.263   10.512 13.01186 14.36037 
1 1 1   13   12    8 o  188.464   5.3487 16303.06  829.473 16915.65  1011.13 15042.54  1450.44  194.461   5.8559  182.467   8.9522 11.99437 10.69734 
1 1 1   13   12    9 o  253.885   6.5657 28844.34  1397.54 28191.38  1706.54 30173.92  2435.19  250.335   7.6773  257.435   10.653 -7.099487 13.13134 
1 1 1   13   12   10 o   88.983   2.8490  3535.76  209.848  3548.47  254.586  3508.81  370.628   89.294   3.2109   88.672   4.7072 0.6220322 5.698053 
1 1 1   13   12   11 o  141.331   4.0320  8999.41  470.819  9119.02  571.836  8747.67  829.579  142.992   4.5038  139.669   6.6892 3.322433 8.064030 
1 1 1   13   12   12 o  138.991   6.1694  8647.49  761.408  8647.49  761.408   0.0000   0.0000  138.991   6.1694  ?   ?       ?      ? 
1 1 1   13   12   13 o   89.204   3.4227  3622.88  265.696  4140.30  360.633  3008.58  392.946   96.368   4.2145   82.040   5.3942 14.32861 6.845361 
1 1 1   13   12   14 o  126.922   2.9580  7184.07  333.324  7034.84  468.709  7336.77  474.121  125.586   4.2032  128.258   4.1631 -2.672333 5.915916 
1 1 1   13   12   15 o   94.901   3.0335  4130.38  236.091  3721.56  413.010  4328.81  287.738   91.213   5.0994   98.589   3.2869 -7.376106 6.066919 
1 1 1   13   12   16 o   90.436   3.1161  3642.42  250.230   0.0000   0.0000  3642.42  250.230  ?   ?    90.436   3.1161      ?      ? 
1 1 1   13   12   17 f   76.745   4.2446  2632.34  289.250  2632.34  289.250   0.0000   0.0000   76.745   4.2446  ?   ?       ?      ? 
1 1 1   13   12   18 o  142.091   3.8937  8978.79  460.776  9383.68  813.758  8787.72  559.028  144.111   6.3594  140.071   4.4947 4.040146 7.787408 
1 1 1   13   12   19 o   46.544   2.2692  948.906   92.891  1115.91  143.581  828.690  121.820   49.998   3.2341   43.090   3.1839 6.908535 4.538381 
1 1 1   13   12   20 o   79.255   3.1135  2862.35  215.598  2444.47  318.042  3217.66  293.267   73.729   4.8581   84.782   3.8956 -11.05302 6.227084 
1 1 1   13   12   21 o  140.630   4.1473  9134.25  477.578  8559.22  844.895  9404.24  578.939  136.685   6.9614  144.576   4.5097 -7.891388 8.294527 
1 1 1   13   12   22 o  143.995   4.7834  9543.61  610.563  9137.88  875.647  9927.52  851.780  140.837   7.0021  147.152   6.5189 -6.315308 9.566878 
1 1 1   13   12   23 o   14.140   1.6512   88.983   20.732   0.0000   0.0000   88.983   20.732  ?   ?    14.140   1.6512      ?      ? 
1 1 1   13   12   24 f   65.757   2.5646  1931.59  149.744   0.0000   0.0000  1931.59  149.744  ?   ?    65.757   2.5646      ?      ? 
1 1 1   13   12   25 o  112.766   3.2920  5787.33  314.466  5822.19  391.154  5723.62  528.779  113.629   3.8768  111.902   5.3217 1.726883 6.584085 
1 1 1   13   12   26 o   87.470   2.2717  3443.69  175.779  3324.16  257.252  3548.36  240.747   85.994   3.3690   88.947   3.0482 -2.952202 4.543342 
1 1 1   13   12   27 o   39.161   2.0704  704.607   69.608  768.398   90.357  611.482  109.172   41.454   2.4548   36.869   3.3348 4.584961 4.140870 
1 1 1   13   12   28 o   44.942   1.7092  898.774   67.326  934.691  104.794  873.529   87.857   45.677   2.5838   44.207   2.2382 1.470051 3.418432 
1 1 1   13   12   29 o   33.404   4.0840  507.928  121.134  507.928  121.134   0.0000   0.0000   33.404   4.0840  ?   ?       ?      ? 
1 1 1   13   12   30 o   34.187   2.3356  523.516   70.899  523.516   70.899   0.0000   0.0000   34.187   2.3356  ?   ?       ?      ? 
1 1 1   13   12   31 o   69.021   2.7413  2279.81  147.951  1926.51  273.813  2425.50  175.829   64.594   4.7739   73.447   2.6961 -8.852211 5.482610 
1 1 1   13   12   32 o   43.726   2.4663  948.763   80.477  715.453  154.196  1036.11   94.346   39.380   4.4098   48.073   2.2102 -8.693119 4.932659 
1 1 1   13   12   33 f   79.552   2.2235  2880.34  156.298  2910.26  233.269  2855.96  210.549   79.831   3.2908   79.274   2.9911 0.5566101 4.447065 
1 1 1   13   12   34 o   55.965   1.9848  1436.83   96.510  1336.90  149.803  1507.73  126.186   54.143   3.1160   57.787   2.4592 -3.644844 3.969520 
1 1 1   13   12   35 o   8.6927   2.6147   6.8055   33.908 -69.6582   74.796   26.585   38.041   8.4162   3.9496   8.9692   3.4275 -0.5530329 5.229488 
1 1 1   13   12   36 o   17.940   2.7793  130.120   35.800  205.572   83.039  112.894   39.677   20.411   4.6814   15.469   2.9969 4.941794 5.558510 
1 1 1   13   13    0 o  101.775   4.8256  4640.78  433.858   0.0000   0.0000  4640.78  433.858  101.775   4.8256  101.775   4.8256 -0.000000 0.000000 
1 1 1   13   13    1 o   74.512   2.3858  2492.78  149.906  2542.92  185.997  2399.86  253.234   75.620   2.7700   73.405   3.8852 2.215286 4.771563 
1 1 1   13   13    2 o   66.620   2.3957  1979.73  130.140  1986.61  155.938  1963.94  236.226   66.844   2.6273   66.397   4.0068 0.4470139 4.791354 
1 1 1   13   13    3 o  168.044   3.7169 12619.30  554.020 11923.87  782.264 13319.16  784.749  163.370   5.3926  172.718   5.1169 -9.347748 7.433866 
1 1 1   13   13    4 o  136.375   3.0953  8292.80  374.654  7988.53  528.422  8600.37  531.273  133.851   4.4461  138.900   4.3075 -5.049561 6.190502 
1 1 1   13   13    5 o  203.894   6.3412 18783.46  1147.96 18481.94  1620.75 19087.01  1626.19  202.229   9.0259  205.559   8.9094 -3.329987 12.68243 
1 1 1   13   13    6 o  149.574   4.1974 10119.03  520.882  9698.89  907.155 10325.69  636.216  147.018   6.9491  152.130   4.7098 -5.112762 8.394762 
1 1 1   13   13    7 o   27.568   2.0154  350.308   43.594  365.645   51.493  311.504   81.905   28.685   2.0217   26.452   3.4871 2.232819 4.030794 
1 1 1   13   13    8 o   79.419   2.9519  2814.29  207.138  2839.12  280.054  2784.29  307.780   79.823   3.9512   79.015   4.3868 0.8077545 5.903855 
1 1 1   13   13    9 o  119.668   2.7625  6379.65  293.524  6358.32  412.895  6401.43  417.352  119.467   3.8923  119.869   3.9211 -0.4012680 5.524961 
1 1 1   13   13   10 o   64.483   1.8476  1845.54  105.636  1712.70  146.354  1990.01  152.628   62.063   2.6557   66.902   2.5693 -4.839233 3.695142 
1 1 1   13   13   11 o   67.127   2.2837  1999.94  131.658  2025.91  216.220  1984.63  165.975   67.453   3.6100   66.801   2.7982 0.6520767 4.567491 
1 1 1   13   13   12 o  282.982   8.6618 36900.19  2172.24 34286.49  3068.19 39526.96  3075.86  272.567   12.677  293.397   11.807 -20.82980 17.32361 
1 1 1   13   13   13 o  114.087   3.1831  5710.42  307.464  5491.17  377.919  6139.65  528.776  110.990   3.8347  117.184   5.0818 -6.193687 6.366295 
1 1 1   13   13   14 o  113.521   2.7096  5747.53  272.953  5496.12  384.941  6001.76  387.095  111.014   3.9051  116.027   3.7573 -5.013611 5.419111 
1 1 1   13   13   15 o  162.448   4.1676 11769.54  517.435 12010.98  1047.40 11691.59  595.128  163.076   7.2333  161.820   4.1418 1.255936 8.335223 
1 1 1   13   13   16 o  102.726   3.5661  4735.45  324.673  4615.35  470.182  4844.91  448.872  101.445   5.2197  104.007   4.8604 -2.561714 7.132285 
1 1 1   13   13   17 o   50.195   3.6586  1125.23  163.064  1125.23  163.064   0.0000   0.0000   50.195   3.6586  ?   ?       ?      ? 
1 1 1   13   13   18 o   41.524   2.1789  760.272   77.243  801.810  129.839  737.517   96.098   42.365   3.4515   40.683   2.6602 1.682945 4.357718 
1 1 1   13   13   19 o   37.318   2.1285  614.837   66.464  640.665  116.321  602.317   80.987   37.864   3.4597   36.771   2.4804 1.092960 4.256979 
1 1 1   13   13   20 o   25.245   2.4975  341.425   38.416  218.601   87.870  370.448   42.714   21.630   4.7087   28.860   1.6668 -7.230724 4.995019 
1 1 1   13   13   21 o   64.160   2.3540  1839.04  121.191  1851.94  226.767  1833.88  143.386   64.204   3.9777   64.117   2.5185 0.8678436E-01 4.708012 
1 1 1   13   13   22 o   73.076   2.7380  2386.00  177.663   0.0000   0.0000  2386.00  177.663  ?   ?    73.076   2.7380      ?      ? 
1 1 1   13   13   23 o   61.360   2.4767  1681.10  134.943   0.0000   0.0000  1681.10  134.943  ?   ?    61.360   2.4767      ?      ? 
1 1 1   13   13   24 o   38.709   1.6606  684.281   55.692  575.698   84.133  768.966   74.300   35.885   2.6404   41.533   2.0147 -5.648415 3.321246 
1 1 1   13   13   25 o   81.838   2.6791  2983.91  177.749  3109.13  329.303  2932.43  211.150   82.784   4.4798   80.891   2.9397 1.892944 5.358239 
1 1 1   13   13   26 f   64.523   1.9250  1871.30  109.486  1803.94  163.321  1926.27  147.551   63.427   2.8999   65.619   2.5324 -2.192417 3.849962 
1 1 1   13   13   27 o   49.081   1.7028  1076.54   72.830  1080.72  114.641  1073.72   94.305   49.127   2.6281   49.035   2.1659 0.9244537E-01 3.405566 
1 1 1   13   13   28 f   24.046   2.2911  258.722   48.918  258.722   48.918   0.0000   0.0000   24.046   2.2911  ?   ?       ?      ? 
1 1 1   13   13   29 o   41.112   3.9950  768.995  145.840  768.995  145.840   0.0000   0.0000   41.112   3.9950  ?   ?       ?      ? 
1 1 1   13   13   30 o   55.997   2.2249  1389.24  108.780  1281.42  139.536  1556.30  173.690   53.335   2.9464   58.658   3.3347 -5.323860 4.449893 
1 1 1   13   13   31 o   70.212   2.8915  2259.47  179.978  2250.21  261.631  2267.78  247.971   70.010   4.2086   70.413   3.9661 -0.4026489 5.782960 
1 1 1   13   13   32 o   43.909   2.2713  866.189   88.555   0.0000   0.0000  866.189   88.555  ?   ?    43.909   2.2713      ?      ? 
1 1 1   13   13   33 o   19.064   2.9642  177.775   39.365  160.248   93.433  181.557   43.405   18.073   5.4041   20.055   2.4375 -1.982058 5.928403 
1 1 1   13   13   34 f   23.126   2.9905  296.504   39.827  197.890  105.527  312.883   43.007   19.841   5.6929   26.411   1.8339 -6.570049 5.980983 
1 1 1   13   13   35 o   84.172   3.4602  3268.17  258.614  3268.17  258.614   0.0000   0.0000   84.172   3.4602  ?   ?       ?      ? 
1 1 1   13   14    0 o   60.518   2.7458  1680.92  142.919  1434.34  214.188  1878.81  191.882   56.284   4.3453   64.753   3.3579 -0.000000 0.000000 
1 1 1   13   14    1 o  177.162   4.6934 14025.54  699.190 13928.53  859.213 14215.73  1203.00  176.533   5.4814  177.792   7.6202 -1.259796 9.386868 
1 1 1   13   14    2 o   96.736   2.9694  4305.55  237.971  4583.11  293.957  3777.76  405.359  101.481   3.2622   91.991   4.9626 9.490448 5.938824 
1 1 1   13   14    3 o  159.164   3.5145 11318.52  496.184 11897.18  700.982 10737.45  702.440  163.268   4.8353  155.060   5.1018 8.207748 7.029096 
1 1 1   13   14    4 o  164.892   3.6119 12148.81  528.535 12603.52  746.681 11692.18  748.243  168.005   5.0053  161.779   5.2088 6.226440 7.223863 
1 1 1   13   14    5 o   93.766   2.2953  3914.11  190.947  3716.04  269.104  4114.95  270.984   91.371   3.3169   96.161   3.1737 -4.789635 4.590611 
1 1 1   13   14    6 o   40.518   2.4424  730.936   87.674  796.814  125.295  667.735  122.723   42.310   3.3351   38.725   3.5691 3.585503 4.884747 
1 1 1   13   14    7 o   69.248   2.8862  2138.65  177.286  2238.29  249.891  2037.68  251.558   70.880   3.9705   67.615   4.1899 3.264275 5.772380 
1 1 1   13   14    8 o  119.893   3.3787  6356.50  336.745  6254.21  408.162  6574.55  595.907  118.496   3.8792  121.290   5.5331 -2.793999 6.757462 
1 1 1   13   14    9 o  115.516   3.2431  5912.81  318.101  6085.45  538.340  5820.20  394.299  116.727   5.1940  114.305   3.8849 2.422134 6.486109 
1 1 1   13   14   10 o   91.982   2.7586  3811.05  214.512  3632.84  359.419  3909.65  267.350   90.240   4.4856   93.725   3.2125 -3.484734 5.517279 
1 1 1   13   14   11 o   78.220   2.4217  2680.74  162.909  2898.04  270.427  2556.96  204.099   80.642   3.7766   75.798   3.0325 4.843758 4.843416 
1 1 1   13   14   12 o   30.765   1.3469  409.214   36.291  503.626   57.069  345.114   47.023   33.663   1.9092   27.866   1.9004 5.796509 2.693831 
1 1 1   13   14   13 o  149.443   3.3143  9985.34  439.211 10648.33  624.662  9337.10  617.674  154.378   4.5569  144.508   4.8137 9.870117 6.628554 
1 1 1   13   14   14 o   99.741   2.9171  4372.42  247.500  4207.10  305.986  4685.27  420.920   97.134   3.5477  102.349   4.6316 -5.215340 5.834190 
1 1 1   13   14   15 o  107.792   3.6685  5207.60  350.853  5306.48  507.981  5117.41  485.166  108.755   5.2604  106.830   5.1146 1.924515 7.336918 
1 1 1   13   14   16 o   52.598   2.3432  1298.64   95.203  1101.82  180.656  1374.31  112.020   49.624   4.0999   55.571   2.2702 -5.946438 4.686459 
1 1 1   13   14   17 o   34.635   1.9276  538.047   58.900  586.814   81.552  484.870   85.159   36.295   2.5305   32.974   2.9085 3.320629 3.855213 
1 1 1   13   14   18 o  110.711   3.6515  5501.24  357.974  6107.12  522.052  4963.54  491.805  116.479   5.0475  104.942   5.2779 11.53738 7.302984 
1 1 1   13   14   19 o   73.228   2.7262  2519.97  157.253  2141.10  289.254  2678.93  187.360   68.958   4.7240   77.497   2.7228 -8.538345 5.452462 
1 1 1   13   14   20 o   14.385   2.5135   97.918   28.569   80.437   61.078  102.813   32.323   13.585   4.4185   15.185   2.3973 -1.599929 5.026952 
1 1 1   13   14   21 o   15.708   2.3457  110.047   32.717   0.0000   0.0000  110.047   32.717  ?   ?    15.708   2.3457      ?      ? 
1 1 1   13   14   22 o   96.642   4.6719  4229.83  400.913   0.0000   0.0000  4229.83  400.913  ?   ?    96.642   4.6719      ?      ? 
1 1 1   13   14   23 f   25.389   2.1522  293.263   41.184  280.210   83.697  297.434   47.308   24.949   3.7781   25.830   2.0627 -0.8803139 4.304444 
1 1 1   13   14   24 o   54.944   1.7648  1348.51   85.592  1357.25  128.368  1341.52  114.847   55.084   2.6245   54.803   2.3601 0.2809258 3.529581 
1 1 1   13   14   25 o   15.971   1.8827  118.106   21.592  112.912   45.122  119.648   24.590   15.553   3.3650   16.389   1.6897 -0.8359413 3.765425 
1 1 1   13   14   26 o   76.292   2.0271  2596.57  136.809  2935.34  200.685  2302.46  186.994   80.937   2.7924   71.647   2.9393 9.290016 4.054276 
1 1 1   13   14   27 o   19.359   2.2122  173.246   36.609  143.832   52.489  201.107   51.085   17.548   3.4914   21.170   2.7176 -3.621525 4.424389 
1 1 1   13   14   28 o   84.460   3.2922  3219.36  246.898  3219.36  246.898   0.0000   0.0000   84.460   3.2922  ?   ?       ?      ? 
1 1 1   13   14   29 o   32.228   2.5673  461.205   71.223  511.966  118.434  432.448   89.143   33.518   3.9794   30.939   3.2449 2.578939 5.134636 
1 1 1   13   14   30 o   47.649   2.1616  1016.59   91.457   0.0000   0.0000  1016.59   91.457  ?   ?    47.649   2.1616      ?      ? 
1 1 1   13   14   31 o   16.048   3.2628  120.883   44.910   0.0000   0.0000  120.883   44.910  ?   ?    16.048   3.2628      ?      ? 
1 1 1   13   14   32 o   70.173   2.9716  2297.04  183.814  2241.84  274.754  2341.77  247.309   69.194   4.4719   71.152   3.9144 -1.957710 5.943126 
1 1 1   13   14   33 o   42.349   1.8135  814.503   66.800  793.424  104.833  828.913   86.676   41.803   2.8243   42.895   2.2757 -1.091858 3.627018 
1 1 1   13   14   34 o   7.3951   2.2862 -33.6138   29.935   25.746   48.526 -70.0808   38.034   9.6380   3.8171   5.1523   2.5174 4.485714 4.572422 
1 1 1   13   15    0 o  208.335   6.6652 19653.88  1221.46 17731.63  1740.18 21520.72  1714.91  198.005   9.9550  218.665   8.8655 -0.000000 0.000000 
1 1 1   13   15    1 o   87.823   2.2031  3433.12  171.707  3565.30  242.825  3300.93  242.836   89.518   3.0549   86.128   3.1753 3.390175 4.406220 
1 1 1   13   15    2 o  122.405   3.3045  6450.58  345.451  5891.39  425.703  7528.87  591.143  114.970   4.1700  129.840   5.1274 -14.87012 6.609031 
1 1 1   13   15    3 o   70.327   2.2787  2153.51  137.068  2034.59  170.083  2373.83  231.507   67.636   2.8320   73.019   3.5706 -5.383408 4.557380 
1 1 1   13   15    4 o   62.019   1.8386  1710.71  101.216  1747.70  142.482  1673.02  143.809   62.697   2.5593   61.340   2.6403 1.356922 3.677163 
1 1 1   13   15    5 o   61.055   2.2978  1658.72  114.701  1658.64  137.594  1658.92  207.661   61.080   2.5370   61.031   3.8320 0.4906082E-01 4.595690 
1 1 1   13   15    6 o   37.431   1.9712  608.701   60.066  588.208   71.255  659.020  111.653   36.379   2.2059   38.482   3.2676 -2.103024 3.942431 
1 1 1   13   15    7 o  282.956   7.3967 36224.68  1753.22 37117.37  3043.15 35781.18  2144.97  284.408   12.050  281.504   8.5813 2.904083 14.79346 
1 1 1   13   15    8 o   45.908   2.2385  957.470   82.813  891.019  150.834  986.144   99.083   44.719   3.7986   47.097   2.3693 -2.377590 4.476902 
1 1 1   13   15    9 o  227.124   7.1616 23557.54  1442.13 24688.84  2023.20 22389.09  2056.16  232.875   9.7843  221.372   10.460 11.50307 14.32317 
1 1 1   13   15   10 o  117.777   3.2749  6097.45  328.648  6542.06  556.947  5859.92  407.076  120.928   5.1868  114.626   3.9995 6.301712 6.549751 
1 1 1   13   15   11 o   70.889   1.9873  2235.76  125.000  2121.05  175.222  2354.64  178.373   69.035   2.8585   72.743   2.7616 -3.707909 3.974567 
1 1 1   13   15   12 o  111.177   2.6318  5515.21  259.681  5671.53  365.580  5356.02  368.932  112.777   3.6507  109.576   3.7918 3.200745 5.263583 
1 1 1   13   15   13 o   42.395   1.4025  787.094   51.494  852.126   83.918  747.819   65.216   43.773   2.1591   41.017   1.7906 2.755604 2.804956 
1 1 1   13   15   14 o   75.535   1.9937  2540.32  133.684  2578.63  191.611  2503.99  186.604   76.088   2.8361   74.982   2.8027 1.106499 3.987302 
1 1 1   13   15   15 o   70.317   2.8584  2224.49  177.264  2092.53  261.549  2336.60  241.078   68.340   4.3102   72.294   3.7555 -3.954826 5.716768 
1 1 1   13   15   16 f   75.185   3.0744  2587.19  200.908  2149.90  298.375  2949.91  271.743   69.160   4.8588   81.210   3.7684 -12.05081 6.148877 
1 1 1   13   15   17 o   49.029   1.8613  1056.05   77.066  1023.49   94.593  1120.33  132.904   47.948   2.2218   50.110   2.9870 -2.161816 3.722672 
1 1 1   13   15   18 o   63.522   2.2967  1781.83  117.494  1856.22  220.369  1752.29  138.881   64.347   3.8569   62.696   2.4947 1.650833 4.593365 
1 1 1   13   15   19 o   81.368   2.9105  2958.21  210.283   0.0000   0.0000  2958.21  210.283  ?   ?    81.368   2.9105      ?      ? 
1 1 1   13   15   20 o   85.278   3.0275  3253.67  229.251   0.0000   0.0000  3253.67  229.251  ?   ?    85.278   3.0275      ?      ? 
1 1 1   13   15   21 o  114.540   3.7646  5900.43  382.874   0.0000   0.0000  5900.43  382.874  ?   ?   114.540   3.7646      ?      ? 
1 1 1   13   15   22 f   73.261   2.8630  2595.35  162.840  2039.92  298.660  2830.32  194.255   66.970   5.0224   79.552   2.7500 -12.58258 5.726016 
1 1 1   13   15   23 o   30.691   2.3065  420.284   50.749  427.731  112.286  418.373   56.891   30.758   4.1114   30.625   2.0921 0.1328125 4.613074 
1 1 1   13   15   24 o   86.297   2.7356  3277.61  195.324  3598.42  353.070  3136.13  234.472   89.022   4.4666   83.573   3.1597 5.449677 5.471205 
1 1 1   13   15   25 f  106.349   2.5826  5100.87  243.622  5088.21  352.343  5112.46  337.223  106.184   3.7370  106.514   3.5656 -0.3301086 5.165102 
1 1 1   13   15   26 o   40.454   2.3754  705.794   82.737  872.817  139.368  614.894  102.815   43.946   3.5715   36.961   3.1328 6.985130 4.750801 
1 1 1   13   15   27 o   14.520   5.1173   87.135   82.044   87.135   82.044   0.0000   0.0000   14.520   5.1173  ?   ?       ?      ? 
1 1 1   13   15   28 o   29.906   2.6277  397.083   67.437  440.629  113.009  373.000   84.041   31.081   4.0948   28.732   3.2941 2.349094 5.255348 
1 1 1   13   15   29 o   16.141   2.3574  142.025   24.078   86.080   61.720  152.068   26.151   13.815   4.4369   18.466   1.5948 -4.651296 4.714823 
1 1 1   13   15   30 o   35.638   1.9341  568.049   61.203   0.0000   0.0000  568.049   61.203  ?   ?    35.638   1.9341      ?      ? 
1 1 1   13   15   31 o   18.978   1.7275  163.131   28.770  133.616   40.345  193.669   41.038   17.199   2.6418   20.758   2.2265 -3.558977 3.454947 
1 1 1   13   15   32 o   8.4737   2.6075  -4.4808   31.063   11.313   65.254  -9.1084   35.322   10.147   4.2667   6.8002   2.9985 3.347031 5.214909 
1 1 1   13   15   33 o   25.307   1.9282  278.426   41.239  331.843   72.498  252.874   50.142   26.957   3.0288   23.657   2.3871 3.300240 3.856369 
1 1 1   13   15   34 o   65.805   2.4888  2019.52  141.562  2089.34  182.725  1914.71  223.887   67.567   3.0456   64.042   3.9371 3.524681 4.977615 
1 1 1   13   16    0 o  191.437   5.8754 16488.35  992.859 17708.47  1417.31 15312.63  1391.28  198.501   8.0714  184.373   8.5401 -0.000000 0.000000 
1 1 1   13   16    1 o   98.285   2.4359  4300.32  212.584  4318.13  300.588  4282.50  300.690   98.489   3.4372   98.080   3.4526 0.4084625 4.871836 
1 1 1   13   16    2 o  117.312   2.7527  6134.95  286.435  5798.24  404.492  6473.64  405.672  114.070   3.9935  120.553   3.7898 -6.482681 5.505467 
1 1 1   13   16    3 o   70.704   2.7725  2223.48  174.063  2223.48  174.063   0.0000   0.0000   70.704   2.7725  ?   ?       ?      ? 
1 1 1   13   16    4 o   68.490   2.7074  2086.34  164.653  2086.34  164.653   0.0000   0.0000   68.490   2.7074  ?   ?       ?      ? 
1 1 1   13   16    5 o   98.297   2.4389  4306.72  212.468  3987.43  299.567  4629.91  301.392   94.617   3.5656  101.977   3.3285 -7.359192 4.877755 
1 1 1   13   16    6 o  223.227   5.8871 22492.63  1097.83 22637.79  1908.69 22420.86  1342.04  223.082   9.6358  223.373   6.7663 -0.2915802 11.77413 
1 1 1   13   16    7 o  127.406   2.9220  7241.59  330.455  7013.69  466.292  7471.53  468.383  125.383   4.1883  129.428   4.0756 -4.044357 5.843946 
1 1 1   13   16    8 o   79.922   2.9967  2843.28  212.663   0.0000   0.0000  2843.28  212.663  ?   ?    79.922   2.9967      ?      ? 
1 1 1   13   16    9 o   90.675   3.2165  3661.80  258.973   0.0000   0.0000  3661.80  258.973  ?   ?    90.675   3.2165      ?      ? 
1 1 1   13   16   10 o  138.900   4.5304  8691.74  557.917  8901.97  774.093  8464.47  804.831  140.710   6.1956  137.090   6.6117 3.620468 9.060899 
1 1 1   13   16   11 o   36.376   1.5608  588.705   50.202  519.775   70.049  661.493   71.983   34.183   2.3078   38.569   2.1019 -4.385853 3.121536 
1 1 1   13   16   12 o   56.085   2.2729  1429.36  104.108  1474.56  125.855  1331.40  185.277   57.563   2.4623   54.607   3.8211 2.955639 4.545712 
1 1 1   13   16   13 o   84.813   2.6714  3250.60  189.433  3325.52  233.209  3105.28  324.786   86.364   3.0411   83.263   4.3930 3.100235 5.342886 
1 1 1   13   16   14 o  114.000   3.8734  5860.92  391.733  5835.36  565.324  5884.52  543.320  113.722   5.5984  114.278   5.3544 -0.5561829 7.746722 
1 1 1   13   16   15 f   44.812   1.7720  883.502   69.443  834.952   89.679  956.209  109.746   43.304   2.3323   46.321   2.6683 -3.017155 3.543900 
1 1 1   13   16   16 o   69.444   2.7195  2150.11  167.689  2150.11  167.689   0.0000   0.0000   69.444   2.7195  ?   ?       ?      ? 
1 1 1   13   16   17 o  105.316   5.0629  5011.08  473.456   0.0000   0.0000  5011.08  473.456  ?   ?   105.316   5.0629      ?      ? 
1 1 1   13   16   18 o   72.238   2.2866  2249.68  140.877  2049.37  173.240  2640.73  242.059   67.725   2.8808   76.751   3.5518 -9.026161 4.573231 
1 1 1   13   16   19 o   74.937   2.8573  2510.60  190.126   0.0000   0.0000  2510.60  190.126  ?   ?    74.937   2.8573      ?      ? 
1 1 1   13   16   21 o   71.469   2.5213  2284.70  147.123  2324.21  267.775  2267.62  176.081   71.739   4.2037   71.199   2.7852 0.5401535 5.042624 
1 1 1   13   16   22 o   78.990   2.5225  2696.76  163.292  3100.18  303.380  2532.22  193.752   82.801   4.1264   75.178   2.9025 7.622131 5.044919 
1 1 1   13   16   23 o   43.098   2.1082  797.261   66.974  898.121  146.210  770.478   75.343   44.635   3.6891   41.561   2.0416 3.074158 4.216355 
1 1 1   13   16   24 o   30.328   2.3461  411.037   50.652  418.065  113.068  409.272   56.655   30.373   4.1924   30.283   2.1070 0.9019852E-01 4.692118 
1 1 1   13   16   25 o   49.547   2.2632  1104.19   99.520  1150.19  143.152  1061.17  138.450   50.547   3.1894   48.547   3.2118 2.000122 4.526348 
1 1 1   13   16   26 o   65.751   2.8621  1943.17  167.100  1943.17  167.100   0.0000   0.0000   65.751   2.8621  ?   ?       ?      ? 
1 1 1   13   16   27 o   50.819   2.1714  1157.84   95.440  1137.75  121.443  1190.29  154.338   50.327   2.7176   51.311   3.3875 -0.9839325 4.342820 
1 1 1   13   16   28 o   38.493   2.0013  654.225   55.408  688.602  123.017  645.476   62.059   38.966   3.5555   38.020   1.8383 0.9451561 4.002584 
1 1 1   13   16   29 o   43.159   2.0636  822.931   65.778  873.038  141.032  809.000   74.362   43.790   3.6271   42.528   1.9692 1.262104 4.127197 
1 1 1   13   16   30 o   30.560   2.3256  396.192   52.098  478.296  116.092  375.488   58.298   32.211   4.0589   28.909   2.2711 3.302265 4.651124 
1 1 1   13   16   31 o   68.320   2.0570  2118.75  123.936  2148.66  186.960  2095.30  165.533   68.661   3.0666   67.979   2.7423 0.6812897 4.113934 
1 1 1   13   16   32 o   47.104   2.6575  1038.36  108.200  971.481  170.385  1083.56  140.068   45.573   4.2106   48.635   3.2434 -3.062813 5.314958 
1 1 1   13   16   33 o   27.890   2.3128  351.223   57.275  351.223   57.275   0.0000   0.0000   27.890   2.3128  ?   ?       ?      ? 
1 1 1   13   17    0 o  178.781   5.6905 14417.50  898.180 13900.53  1283.61 14913.43  1257.23  175.543   8.2770  182.019   7.8115 -0.000000 0.000000 
1 1 1   13   17    1 f  171.993   4.6345 13168.78  667.154 12931.99  813.871 13653.81  1164.82  169.985   5.3921  174.001   7.5392 -4.016052 9.268970 
1 1 1   13   17    2 o  121.898   3.4191  6532.60  348.809  6327.82  424.092  6960.81  613.250  119.117   4.0096  124.679   5.5393 -5.562294 6.838218 
1 1 1   13   17    3 o  128.097   3.8836  7546.17  407.510  7899.08  496.121  6814.23  714.474  133.053   4.1993  123.142   6.5342 9.910347 7.767274 
1 1 1   13   17    4 o   28.127   1.8394  346.730   44.427  332.473   55.583  371.951   73.926   27.345   2.2892   28.910   2.8798 -1.565149 3.678863 
1 1 1   13   17    5 o   65.415   2.2659  1900.83  125.661  1889.71  155.821  1921.51  212.513   65.171   2.6927   65.658   3.6451 -0.4873734 4.531813 
1 1 1   13   17    6 o  139.652   3.1167  8710.45  386.477  8751.10  546.069  8669.66  547.055  139.981   4.3933  139.322   4.4221 0.6582184 6.233465 
1 1 1   13   17    7 o  206.121   5.4300 19112.04  941.698 19576.20  1620.97 18875.59  1156.96  207.390   8.8024  204.851   6.3606 2.539673 10.85999 
1 1 1   13   17    8 f   63.077   2.1843  1766.76  117.776  1792.84  195.671  1751.94  147.484   63.413   3.4750   62.741   2.6473 0.6722336 4.368551 
1 1 1   13   17    9 o   82.865   2.9948  3237.60  198.823  2655.70  352.005  3510.21  240.937   76.964   5.1508   88.765   3.0569 -11.80006 5.989586 
1 1 1   13   17   10 o   23.738   2.7017  264.208   53.563  212.789   81.953  302.551   70.769   21.418   4.4543   26.057   3.0587 -4.638693 5.403396 
1 1 1   13   17   11 o   91.458   3.2493  3752.58  263.331  3800.92  362.345  3698.46  383.354   92.114   4.4301   90.802   4.7546 1.311401 6.498635 
1 1 1   13   17   12 o   83.305   2.6178  3150.98  183.293  2948.23  309.112  3260.93  227.628   81.105   4.2922   85.504   2.9981 -4.399139 5.235648 
1 1 1   13   17   13 o  108.581   5.3971  5314.90  520.359  5314.90  520.359   0.0000   0.0000  108.581   5.3971  ?   ?       ?      ? 
1 1 1   13   17   14 o   77.301   2.9185  2665.43  200.325  2665.43  200.325   0.0000   0.0000   77.301   2.9185  ?   ?       ?      ? 
1 1 1   13   17   15 o  173.217   4.6113 13513.74  674.185 13163.75  828.784 14198.37  1159.16  170.604   5.4710  175.829   7.4245 -5.224762 9.222525 
1 1 1   13   17   16 o   22.842   1.4955  232.937   30.236  253.998   42.711  211.779   42.809   23.883   2.0140   21.802   2.2114 2.081656 2.991030 
1 1 1   13   17   17 o   74.629   2.0308  2511.04  133.197  2137.62  190.722  2866.59  186.102   69.123   3.1074   80.135   2.6154 -11.01235 4.061558 
1 1 1   13   17   18 o  108.996   3.6434  5335.95  352.620   0.0000   0.0000  5335.95  352.620  ?   ?   108.996   3.6434      ?      ? 
1 1 1   13   17   19 o   69.400   2.6775  2152.60  164.997   0.0000   0.0000  2152.60  164.997  ?   ?    69.400   2.6775      ?      ? 
1 1 1   13   17   20 o   32.551   2.0419  461.654   51.892  501.048  103.289  448.354   60.015   33.394   3.4833   31.707   2.1316 1.687063 4.083827 
1 1 1   13   17   21 o   54.075   2.4295  1355.38  101.090  1232.06  196.450  1399.80  117.897   52.170   4.2407   55.979   2.3719 -3.808895 4.858983 
1 1 1   13   17   22 o   19.177   2.8165  184.192   29.598  146.574   91.829  188.553   31.267   17.781   5.3668   20.574   1.7115 -2.792988 5.633078 
1 1 1   13   17   23 o   60.600   2.2565  1560.60  109.933  1863.22  212.875  1450.54  128.377   64.256   3.7310   56.943   2.5390 7.313198 4.512936 
1 1 1   13   17   24 o   56.830   2.7036  1448.17  136.429  1448.17  136.429   0.0000   0.0000   56.830   2.7036  ?   ?       ?      ? 
1 1 1   13   17   25 o   30.513   2.7177  417.977   73.635  417.977   73.635   0.0000   0.0000   30.513   2.7177  ?   ?       ?      ? 
1 1 1   13   17   26 o   35.194   2.1031  558.268   64.630  561.521   84.254  553.618  100.743   35.364   2.6831   35.025   3.2393 0.3392639 4.206227 
1 1 1   13   17   27 o   11.644   2.1773   19.404   16.862  145.471   56.013   6.8415   17.682   17.584   3.7044   5.7037   2.2891 11.87990 4.354624 
1 1 1   13   17   28 f   60.240   2.0558  1571.05  104.043  1840.87  184.820  1445.87  125.885   63.749   3.2651   56.731   2.4990 7.017574 4.111672 
1 1 1   13   17   29 o   16.726   2.2503  156.832   25.125   86.909   56.062  174.407   28.106   13.688   4.2060   19.764   1.6015 -6.076367 4.500639 
1 1 1   13   17   30 o   27.744   2.7412  368.603   50.786  346.559  114.370  374.017   56.680   26.660   5.0154   28.828   2.2143 -2.167761 5.482495 
1 1 1   13   17   31 o   15.365   2.5073  121.873   31.999   78.589   60.130  138.974   37.795   13.186   4.3887   17.544   2.4262 -4.358498 5.014698 
1 1 1   13   17   32 o   12.350   3.0402   72.349   33.115   72.349   33.115   0.0000   0.0000   12.350   3.0402  ?   ?       ?      ? 
1 1 1   13   17   33 o   44.925   2.7685  971.039  105.562  821.617  167.618  1069.26  135.898   41.591   4.5388   48.260   3.1714 -6.668697 5.536957 
1 1 1   13   18    0 o   59.879   2.7175  1628.70  141.507  1503.77  210.975  1730.86  190.786   57.671   4.1700   62.086   3.4858 -0.000000 0.000000 
1 1 1   13   18    1 o   45.539   2.0759  893.742   78.162  846.191   93.526  1003.87  142.331   43.616   2.4149   47.462   3.3773 -3.846779 4.151851 
1 1 1   13   18    2 o  140.284   3.8244  8546.36  452.747  7985.85  551.646  9703.00  792.445  133.635   4.6489  146.932   6.0739 -13.29680 7.648830 
1 1 1   13   18    3 o  131.524   3.0188  7728.40  352.534  7620.66  498.582  7836.13  498.534  130.602   4.2993  132.447   4.2390 -1.845047 6.037697 
1 1 1   13   18    4 o  131.816   3.0191  7771.39  352.823  7272.17  498.879  8270.95  499.055  127.550   4.4048  136.083   4.1301 -8.532951 6.038239 
1 1 1   13   18    5 o  160.722   3.5366 11573.79  504.644 11805.43  713.640 11342.10  713.708  162.346   4.9506  159.099   5.0521 3.246765 7.073281 
1 1 1   13   18    6 o  132.147   6.0188  7858.34  706.240  7858.34  706.240   0.0000   0.0000  132.147   6.0188  ?   ?       ?      ? 
1 1 1   13   18    7 o   67.568   2.6448  2038.74  158.616  2080.05  222.887  1996.34  225.775   68.268   3.6769   66.868   3.8026 1.400009 5.289543 
1 1 1   13   18    8 o   49.034   2.0597  1080.18   85.272  1100.66  105.921  1042.47  143.747   49.729   2.3988   48.340   3.3490 1.389339 4.119426 
1 1 1   13   18    9 o  123.655   2.9015  6849.88  318.220  6483.40  450.254  7215.64  449.809  120.320   4.2144  126.990   3.9891 -6.669899 5.802910 
1 1 1   13   18   10 f   35.446   2.1225  557.056   59.800  568.079  114.062  552.878   70.225   35.650   3.6032   35.243   2.2441 0.4076271 4.244924 
1 1 1   13   18   11 o   80.867   3.0988  2928.03  221.725  3281.94  320.478  2603.08  307.083   85.576   4.2175   76.157   4.5411 9.419357 6.197530 
1 1 1   13   18   12 o   71.797   3.9070  2307.77  249.077   0.0000   0.0000  2307.77  249.077  ?   ?    71.797   3.9070      ?      ? 
1 1 1   13   18   13 o   83.365   3.0537  3102.83  226.044  3102.83  226.044   0.0000   0.0000   83.365   3.0537  ?   ?       ?      ? 
1 1 1   13   18   14 o   61.116   2.5725  1666.00  139.601  1666.00  139.601   0.0000   0.0000   61.116   2.5725  ?   ?       ?      ? 
1 1 1   13   18   15 o   22.335   1.3543  219.500   26.243  234.044   42.431  210.490   33.396   22.922   2.0847   21.749   1.7293 1.172724 2.708600 
1 1 1   13   18   16 o   41.344   1.8852  803.309   63.503  655.401  108.984  879.342   78.139   38.257   3.2082   44.431   1.9806 -6.174351 3.770355 
1 1 1   13   18   17 o   63.680   2.3147  1910.33  121.294  1545.19  203.599  2111.22  151.018   58.591   3.9135   68.769   2.4732 -10.17838 4.629454 
1 1 1   13   18   18 o   64.737   2.5741  1872.26  147.967   0.0000   0.0000  1872.26  147.967  ?   ?    64.737   2.5741      ?      ? 
1 1 1   13   18   19 o   55.046   2.1010  1362.99   94.332  1343.20  170.695  1371.69  113.187   54.658   3.5171   55.434   2.2995 -0.7757454 4.202078 
1 1 1   13   18   20 o   67.814   2.5642  2094.86  138.687  2015.12  258.766  2127.00  164.273   66.681   4.3704   68.946   2.6833 -2.264862 5.128376 
1 1 1   13   18   21 o   28.872   3.1159  490.779   50.093  253.565  123.071  537.882   54.842   23.001   5.9728   34.743   1.7777 -11.74207 6.231764 
1 1 1   13   18   22 o   72.761   2.9477  2397.65  190.345  2427.89  274.284  2369.56  264.366   73.185   4.2208   72.337   4.1159 0.8478775 5.895383 
1 1 1   13   18   23 o   20.411   2.7460  186.897   49.769  186.897   49.769   0.0000   0.0000   20.411   2.7460  ?   ?       ?      ? 
1 1 1   13   18   24 o   75.229   3.0547  2548.08  204.053  2548.08  204.053   0.0000   0.0000   75.229   3.0547  ?   ?       ?      ? 
1 1 1   13   18   25 o   60.085   2.4678  1740.45  120.682  1971.42  150.511  1324.60  201.955   66.297   2.5567   53.874   4.2218 12.42371 4.935612 
1 1 1   13   18   26 o   39.474   1.8573  729.509   60.306  614.779  102.666  789.948   74.516   36.908   3.1328   42.040   1.9962 -5.132767 3.714682 
1 1 1   13   18   27 o   46.442   2.1452  977.817   87.991  931.691  129.379  1017.51  120.022   45.371   3.2114   47.512   2.8449 -2.141247 4.290342 
1 1 1   13   18   28 o   56.079   1.8652  1417.15   91.721  1416.04  141.184  1417.95  120.650   55.994   2.8396   56.163   2.4193 -0.1685524 3.730458 
1 1 1   13   18   29 o   63.417   1.9668  1818.91  109.871  1858.72  166.923  1788.48  145.944   63.950   2.9396   62.883   2.6138 1.067192 3.933580 
1 1 1   13   18   30 o   9.6152   2.2611   40.509   17.875   19.342   52.539   43.281   19.009   9.6153   3.9146   9.6151   2.2640 0.1382828E-03 4.522113 
1 1 1   13   18   31 o   26.327   2.7590  309.158   60.097  359.403  109.664  287.592   71.845   27.606   4.4738   25.048   3.2303 2.557745 5.518078 
1 1 1   13   18   32 o   29.988   1.9463  393.022   50.583  337.571   63.611  488.390   83.421   27.259   2.6280   32.716   2.8716 -5.456802 3.892651 
1 1 1   13   19    0 o  132.244   6.2737  7877.17  732.911  7877.17  732.911   0.0000   0.0000  132.244   6.2737  132.244   6.2737 -0.000000 0.000000 
1 1 1   13   19    1 o   45.307   2.0819  866.215   78.444  786.468   93.751  1052.39  143.245   42.035   2.5118   48.579   3.3208 -6.543880 4.163752 
1 1 1   13   19    2 f   29.028   1.5519  381.060   39.072  341.586   60.314  409.606   51.289   27.704   2.4518   30.352   1.9031 -2.647995 3.103748 
1 1 1   13   19    3 o   27.839   1.6905  347.535   40.931  262.841   56.944  438.073   58.876   24.296   2.6396   31.382   2.1128 -7.086702 3.381047 
1 1 1   13   19    4 o   13.882   2.1923   92.995   27.921   42.038   41.584  134.826   37.677   10.361   3.6441   17.403   2.4382 -7.042520 4.384535 
1 1 1   13   19    5 f   80.943   2.5956  2940.29  177.538  2886.43  300.004  2969.31  220.245   80.288   4.2082   81.598   3.0398 -1.310646 5.191227 
1 1 1   13   19    6 o   45.634   1.6908  927.253   68.506  912.477   96.706  942.137   97.060   45.268   2.4059   46.000   2.3763 -0.7314949 3.381556 
1 1 1   13   19    7 o  111.991   3.2085  5512.06  305.079  5249.47  375.618  6021.06  522.958  108.307   3.9058  115.675   5.0915 -7.367607 6.417005 
1 1 1   13   19    8 o   55.509   3.3812  1376.23  166.654  1376.23  166.654   0.0000   0.0000   55.509   3.3812  ?   ?       ?      ? 
1 1 1   13   19    9 o  124.376   2.8875  6938.51  318.366  6506.50  451.421  7366.02  449.064  120.482   4.2196  128.270   3.9427 -7.788551 5.774992 
1 1 1   13   19   10 o  115.540   3.3205  6008.16  322.432  5975.77  552.591  6024.87  397.026  115.072   5.4082  116.007   3.8543 -0.9356155 6.641088 
1 1 1   13   19   11 o   84.465   3.2473  3231.72  241.741  2933.71  352.561  3496.14  332.103   80.683   4.9212   88.247   4.2382 -7.564552 6.494664 
1 1 1   13   19   12 o   33.663   3.6229  507.790  108.292  507.790  108.292   0.0000   0.0000   33.663   3.6229  ?   ?       ?      ? 
1 1 1   13   19   13 o   91.888   4.5148  3806.89  368.367  3806.89  368.367   0.0000   0.0000   91.888   4.5148  ?   ?       ?      ? 
1 1 1   13   19   14 o   93.610   3.3173  3925.65  275.733  3925.65  275.733   0.0000   0.0000   93.610   3.3173  ?   ?       ?      ? 
1 1 1   13   19   15 o   35.469   1.9453  562.337   57.351  562.411   69.788  562.184  100.651   35.515   2.2130   35.424   3.1999 0.9056854E-01 3.890598 
1 1 1   13   19   16 o   30.247   1.6884  403.664   44.490  431.805   71.075  385.533   57.049   31.091   2.5745   29.403   2.1851 1.687775 3.376844 
1 1 1   13   19   17 o   52.367   1.7145  1227.45   79.524  1154.42  114.075  1296.49  110.919   50.835   2.5272   53.899   2.3176 -3.063923 3.429042 
1 1 1   13   19   18 o   19.844   1.5775  175.324   27.753  162.651   38.269  189.384   40.308   19.088   2.2578   20.600   2.2036 -1.511620 3.154980 
1 1 1   13   19   19 o   44.252   2.2177  867.509   72.590  899.299  154.611  858.520   82.215   44.636   3.9010   43.867   2.1107 0.7686272 4.435362 
1 1 1   13   19   20 o   11.203   1.9567   55.811   19.553   38.696   25.573   79.898   30.338   9.2823   2.8388   13.123   2.6938 -3.840699 3.913491 
1 1 1   13   19   21 o   32.268   2.1382  480.919   59.284  541.710   78.084  398.187   91.092   34.798   2.5271   29.737   3.4498 5.060940 4.276407 
1 1 1   13   19   22 o   36.758   4.1366  614.470  135.014  614.470  135.014   0.0000   0.0000   36.758   4.1366  ?   ?       ?      ? 
1 1 1   13   19   23 o   70.383   2.9758  2228.91  185.975  2228.91  185.975   0.0000   0.0000   70.383   2.9758  ?   ?       ?      ? 
1 1 1   13   19   24 o  126.543   2.9647  7301.18  332.455  7950.62  477.558  6690.47  463.099  132.097   4.0715  120.990   4.3106 11.10690 5.929437 
1 1 1   13   19   25 o   62.298   2.3252  1744.83  118.931  1780.26  214.322  1729.07  142.962   62.541   3.8593   62.054   2.5946 0.4869385 4.650402 
1 1 1   13   19   26 o   29.616   2.3493  428.174   52.790  335.465  100.036  463.956   62.148   27.049   4.1650   32.183   2.1748 -5.134144 4.698585 
1 1 1   13   19   27 o   85.747   2.3064  3341.27  175.129  3290.30  256.051  3386.07  240.062   85.055   3.3903   86.438   3.1278 -1.382401 4.612711 
1 1 1   13   19   28 o   31.837   1.8643  470.237   50.636  410.079   80.715  509.278   65.023   30.021   3.0279   33.654   2.1760 -3.632444 3.728668 
1 1 1   13   19   29 f   24.066   1.9245  253.874   40.017  299.612   66.446  227.844   50.127   25.675   2.9146   22.456   2.5139 3.218439 3.848942 
1 1 1   13   19   30 o   31.699   2.1640  457.048   60.406  381.757   82.653  543.368   88.500   28.859   3.2254   34.539   2.8857 -5.679306 4.327904 
1 1 1   13   19   31 o   34.997   2.9484  559.505   91.624  559.505   91.624   0.0000   0.0000   34.997   2.9484  ?   ?       ?      ? 
1 1 1   13   20    0 o   74.337   3.0313  2507.50  196.917  2291.25  288.558  2695.98  269.395   71.202   4.6084   77.472   3.9394 -0.000000 0.000000 
1 1 1   13   20    1 f   55.090   2.4126  1416.27  107.216  1203.90  189.733  1515.91  129.954   51.843   4.1216   58.337   2.5088 -6.493664 4.825107 
1 1 1   13   20    2 o   98.289   2.9413  4218.15  242.641  4662.69  427.375  4006.70  294.753  101.884   4.7241   94.693   3.5055 7.191566 5.882654 
1 1 1   13   20    3 o   66.510   2.3257  1968.07  131.315  1999.42  221.632  1951.11  163.007   66.862   3.7331   66.158   2.7748 0.7045898 4.651404 
1 1 1   13   20    4 f   87.346   2.7960  3471.99  204.354  3240.45  347.459  3594.44  252.675   84.954   4.6061   89.738   3.1710 -4.783997 5.592081 
1 1 1   13   20    5 o   38.521   1.6729  665.151   56.747  572.183   80.789  755.691   79.727   35.837   2.5388   41.204   2.1791 -5.366577 3.345777 
1 1 1   13   20    6 o   48.587   1.7247  1057.09   73.885  918.289  104.909  1193.68  104.074   45.394   2.6027   51.779   2.2636 -6.384666 3.449358 
1 1 1   13   20    7 o   63.577   1.8909  1802.41  106.714  1759.03  151.392  1845.26  150.446   62.812   2.7144   64.341   2.6333 -1.529160 3.781859 
1 1 1   13   20    8 f   47.039   1.9954  964.723   80.147  909.864   99.205  1067.82  135.999   45.185   2.4726   48.894   3.1325 -3.709564 3.990813 
1 1 1   13   20    9 o   27.512   1.6165  337.122   39.481  329.769   55.202  344.821   56.490   27.205   2.2852   27.819   2.2869 -0.6138992 3.232909 
1 1 1   13   20   10 o  101.853   4.9305  4688.71  445.913  4688.71  445.913   0.0000   0.0000  101.853   4.9305  ?   ?       ?      ? 
1 1 1   13   20   11 o   49.872   3.7336  1116.22  165.334  1116.22  165.334   0.0000   0.0000   49.872   3.7336  ?   ?       ?      ? 
1 1 1   13   20   12 o   44.102   2.4414  870.879   95.002  882.524  142.989  861.676  127.113   44.342   3.6316   43.861   3.2638 0.4811058 4.882735 
1 1 1   13   20   14 o   96.343   3.3644  4205.83  287.761  4113.62  402.731  4302.02  411.315   95.263   4.7611   97.423   4.7548 -2.159790 6.728736 
1 1 1   13   20   15 f   45.390   2.2652  923.972   90.918  927.093  123.235  920.245  134.681   45.494   3.0506   45.285   3.3494 0.2093773 4.530432 
1 1 1   13   20   16 o   80.699   2.6030  2888.62  177.443  2795.10  217.897  3072.75  305.736   78.949   3.1083   82.448   4.1762 -3.498550 5.205960 
1 1 1   13   20   17 o   73.480   2.0176  2419.44  131.581  2362.61  187.330  2474.78  184.862   72.616   2.9053   74.344   2.8004 -1.727875 4.035207 
1 1 1   13   20   18 o   28.672   1.9226  356.249   46.432  332.918   56.458  405.009   81.619   27.300   2.3291   30.044   3.0595 -2.744225 3.845143 
1 1 1   13   20   19 o   47.204   1.8969  946.419   74.116  865.289   88.294  1139.97  136.376   44.014   2.2592   50.394   3.0477 -6.380676 3.793748 
1 1 1   13   20   20 o   63.058   2.1559  1732.91  116.955  1586.42  145.730  1998.01  196.037   59.491   2.7587   66.624   3.3138 -7.132576 4.311810 
1 1 1   13   20   21 o   67.241   4.3154  2062.17  257.654  2062.17  257.654   0.0000   0.0000   67.241   4.3154  ?   ?       ?      ? 
1 1 1   13   20   22 o   57.545   2.2610  1419.73  104.255  1665.67  202.240  1330.72  121.667   60.604   3.7582   54.486   2.5148 6.117836 4.521963 
1 1 1   13   20   23 o   50.363   1.6766  1135.26   74.892  1212.90  107.595  1062.28  104.310   52.040   2.3285   48.686   2.4129 3.354053 3.353184 
1 1 1   13   20   24 o   63.570   2.3859  1852.28  123.864  1767.19  221.386  1891.05  149.444   62.247   4.0054   64.894   2.5935 -2.647186 4.771768 
1 1 1   13   20   25 o   71.337   2.4768  2288.41  147.010  2381.14  259.567  2244.61  178.377   72.113   4.0537   70.561   2.8470 1.552666 4.953562 
1 1 1   13   20   26 o   57.718   1.7934  1500.73   91.828  1462.20  131.566  1537.34  128.227   56.974   2.6006   58.461   2.4702 -1.486759 3.586770 
1 1 1   13   20   27 o   28.940   1.6310  376.922   41.893  362.446   58.404  392.266   60.126   28.366   2.3188   29.514   2.2943 -1.148275 3.262005 
1 1 1   13   20   28 o   33.145   1.7862  489.925   51.643  530.459   82.305  463.604   66.324   34.217   2.7089   32.073   2.3289 2.144741 3.572388 
1 1 1   13   20   29 f   31.571   2.6284  444.777   70.940  524.420  121.117  403.186   87.525   33.514   4.0700   29.628   3.3269 3.885611 5.256742 
1 1 1   13   20   30 o   26.987   3.1342  333.830   75.105  333.830   75.105   0.0000   0.0000   26.987   3.1342  ?   ?       ?      ? 
1 1 1   13   21    0 f   27.008   2.8126  359.748   58.085  257.132   85.017  449.577   79.544   22.632   4.8128   31.385   2.9119 -0.000000 0.000000 
1 1 1   13   21    1 o   23.120   2.1023  223.899   40.698  197.908   48.822  283.097   73.681   21.070   2.6095   25.169   3.2969 -4.099365 4.204642 
1 1 1   13   21    2 f   55.683   2.5644  1382.15  126.794   0.0000   0.0000  1382.15  126.794  ?   ?    55.683   2.5644      ?      ? 
1 1 1   13   21    3 o   35.885   2.3195  573.687   73.908   0.0000   0.0000  573.687   73.908  ?   ?    35.885   2.3195      ?      ? 
1 1 1   13   21    4 o   53.109   1.8075  1262.06   84.869  1134.66  120.619  1386.96  119.435   50.433   2.6935   55.785   2.4112 -5.352428 3.615080 
1 1 1   13   21    5 o   56.408   1.8162  1418.96   90.964  1433.67  129.444  1404.62  127.855   56.696   2.5712   56.119   2.5658 0.5767860 3.632427 
1 1 1   13   21    6 o   7.0348   1.9846   9.8878   18.581   4.3908   24.449   17.403   28.588   6.3680   2.6395   7.7016   2.9644 -1.333597 3.969251 
1 1 1   13   21    7 o   86.570   2.2301  3353.90  171.343  3261.06  243.701  3444.66  240.954   85.372   3.2148   87.768   3.0918 -2.395805 4.460287 
1 1 1   13   21    8 o   69.901   1.9845  2188.43  122.804  2013.84  174.894  2358.23  172.474   67.124   2.9344   72.678   2.6726 -5.554588 3.969037 
1 1 1   13   21    9 o   45.662   2.3809  930.021   96.536  930.021   96.536   0.0000   0.0000   45.662   2.3809  ?   ?       ?      ? 
1 1 1   13   21   10 o   34.533   2.7341  532.894   83.839  532.894   83.839   0.0000   0.0000   34.533   2.7341  ?   ?       ?      ? 
1 1 1   13   21   11 o   93.479   3.3675  3919.38  279.515  3919.38  279.515   0.0000   0.0000   93.479   3.3675  ?   ?       ?      ? 
1 1 1   13   21   12 o   85.582   2.6099  3157.86  190.660  2838.04  234.399  3783.19  327.762   79.544   3.3186   91.619   4.0289 -12.07436 5.219735 
1 1 1   13   21   13 o   77.885   4.1797  2738.45  289.057   0.0000   0.0000  2738.45  289.057  ?   ?    77.885   4.1797      ?      ? 
1 1 1   13   21   15 o   56.445   2.0724  1393.90  100.791  1296.73  126.155  1565.38  167.590   53.840   2.6389   59.051   3.1962 -5.211086 4.144802 
1 1 1   13   21   16 o  109.207   3.8411  5464.93  372.266  5580.05  537.187  5358.56  516.357  110.278   5.4860  108.135   5.3777 2.142349 7.682145 
1 1 1   13   21   17 o   47.715   2.1401  1040.61   85.107  1079.79  104.919  965.226  145.531   49.147   2.4042   46.282   3.5413 2.865273 4.280269 
1 1 1   13   21   18 o   59.172   2.1712  1579.43  109.389  1599.12  137.057  1544.88  181.564   59.779   2.5821   58.565   3.4914 1.213383 4.342484 
1 1 1   13   21   19 o   43.108   2.0869  848.627   74.816  876.135   91.911  794.606  128.801   44.256   2.3389   41.960   3.4570 2.295547 4.173843 
1 1 1   13   21   20 o   76.085   2.9630  2613.27  199.242  2932.02  299.209  2359.33  267.065   80.210   4.2011   71.961   4.1796 8.249115 5.926089 
1 1 1   13   21   21 o   29.033   2.3409  359.396   49.405  418.418  110.635  344.694   55.217   30.309   4.1110   27.757   2.2403 2.551620 4.681775 
1 1 1   13   21   22 o   38.729   2.1525  638.866   60.020  741.828  136.133  614.023   66.869   40.396   3.7952   37.062   2.0319 3.334068 4.304946 
1 1 1   13   21   23 o   32.677   1.9874  449.239   53.963  570.868   99.329  398.309   64.276   35.554   3.1463   29.800   2.4291 5.754025 3.974860 
1 1 1   13   21   24 o   56.773   1.8311  1450.88   92.169  1423.72  133.308  1475.75  127.573   56.241   2.6694   57.305   2.5071 -1.064507 3.662192 
1 1 1   13   21   25 o   42.706   2.5150  881.430   80.152  738.214  158.491  930.644   92.908   39.895   4.4740   45.516   2.2988 -5.621113 5.030056 
1 1 1   13   21   26 o   41.288   2.2884  781.661   83.258  805.863  112.204  752.009  124.195   42.083   3.0028   40.493   3.4541 1.589355 4.576815 
1 1 1   13   21   27 o   26.645   3.0568  387.115   53.282  256.902  114.460  423.138   60.202   22.628   5.6997   30.662   2.2112 -8.034693 6.113566 
1 1 1   13   21   28 o   40.823   1.9571  724.267   68.440  640.061   84.447  885.431  116.828   37.596   2.5296   44.050   2.9869 -6.453423 3.914148 
1 1 1   13   21   29 o   23.924   2.3025  258.550   48.912  258.550   48.912   0.0000   0.0000   23.924   2.3025  ?   ?       ?      ? 
1 1 1   13   22    0 o   78.942   4.2487  2809.88  295.842   0.0000   0.0000  2809.88  295.842   78.942   4.2487   78.942   4.2487 -0.000000 0.000000 
1 1 1   13   22    1 o   62.879   2.2736  1753.90  121.162  1821.60  206.285  1718.24  149.707   63.725   3.6456   62.032   2.7179 1.692867 4.547287 
1 1 1   13   22    2 o   62.690   1.9086  1755.15  106.168  1838.49  150.739  1673.11  149.557   64.174   2.6453   61.206   2.7519 2.968224 3.817126 
1 1 1   13   22    3 o   34.032   1.8920  532.458   55.313  440.519   85.087  599.748   72.793   31.383   3.0534   36.681   2.2349 -5.298153 3.783928 
1 1 1   13   22    4 o   35.793   2.2132  583.547   63.110  549.784  117.441  597.256   74.834   34.987   3.7803   36.599   2.3027 -1.611725 4.426427 
1 1 1   13   22    5 o   75.975   2.0881  2584.33  140.691  2460.59  200.235  2704.98  197.724   74.160   3.0408   77.790   2.8625 -3.629585 4.176179 
1 1 1   13   22    6 o   43.175   2.5125  850.463   90.861  880.949  112.500  793.267  154.093   44.389   2.8542   41.962   4.1357 2.427616 5.024979 
1 1 1   13   22    7 o   19.789   1.8084  175.860   31.585  156.804   45.279  193.921   44.081   18.732   2.7223   20.847   2.3814 -2.115347 3.616891 
1 1 1   13   22    8 o   60.155   2.5620  1616.20  136.846  1616.20  136.846   0.0000   0.0000   60.155   2.5620  ?   ?       ?      ? 
1 1 1   13   22    9 o   80.222   4.4882  2910.94  319.710  2910.94  319.710   0.0000   0.0000   80.222   4.4882  ?   ?       ?      ? 
1 1 1   13   22   10 f   32.035   1.9125  447.598   52.175  421.453   64.342  497.803   89.160   30.729   2.3581   33.342   3.0116 -2.612350 3.824958 
1 1 1   13   22   11 o   24.794   2.0098  251.617   41.432  213.379   49.204  344.799   76.810   21.853   2.5357   27.734   3.1190 -5.881098 4.019689 
1 1 1   13   22   12 o   48.436   2.3798  1051.17  102.193  1000.11  139.887  1109.60  149.654   47.183   3.3389   49.689   3.3919 -2.506321 4.759555 
1 1 1   13   22   13 o   32.622   2.1857  471.902   62.946  422.680   83.855  535.437   95.270   30.697   3.0764   34.547   3.1057 -3.849358 4.371481 
1 1 1   13   22   14 o   62.148   3.9991  1745.39  220.685  1745.39  220.685   0.0000   0.0000   62.148   3.9991  ?   ?       ?      ? 
1 1 1   13   22   16 o   38.038   1.7963  646.902   60.289  643.892   80.769  650.690   90.597   37.954   2.3966   38.122   2.6764 -0.1681023 3.592604 
1 1 1   13   22   17 o   26.557   2.1999  334.142   47.125  363.799   57.486  273.376   82.286   28.529   2.2693   24.585   3.7693 3.943512 4.399702 
1 1 1   13   22   18 o   96.034   3.0405  4341.15  241.727  4629.69  299.140  3798.20  410.347  101.294   3.3259   90.774   5.0910 10.51961 6.081100 
1 1 1   13   22   19 o   21.514   2.1428  221.503   37.370  250.616   47.655  175.010   60.221   23.667   2.2677   19.362   3.6364 4.304947 4.285540 
1 1 1   13   22   20 o   19.420   1.7677  167.605   30.339  148.802   40.866  190.697   45.286   18.215   2.5266   20.625   2.4728 -2.409819 3.535318 
1 1 1   13   22   21 o   9.5835   2.8250   9.9640   29.989   33.780   76.581   5.6502   32.592   11.865   4.7632   7.3019   3.0388 4.563159 5.649951 
1 1 1   13   22   22 o   38.110   2.3121  651.066   78.241   0.0000   0.0000  651.066   78.241  ?   ?    38.110   2.3121      ?      ? 
1 1 1   13   22   23 o   57.434   2.3039  1429.86  107.035  1656.80  203.702  1343.30  125.802   60.226   3.8091   54.642   2.5928 5.584156 4.607844 
1 1 1   13   22   24 o   41.493   2.2610  767.848   69.353  810.580  148.098  755.844   78.491   41.950   3.9759   41.036   2.1541 0.9142113 4.521924 
1 1 1   13   22   25 o   16.474   2.2573  136.626   26.444  107.655   56.219  144.857   29.966   14.973   4.1056   17.974   1.8776 -3.000603 4.514567 
1 1 1   13   22   26 o   48.522   1.6734  1062.48   71.917  1055.01  105.307  1069.02   98.451   48.334   2.4537   48.711   2.2762 -0.3771629 3.346879 
1 1 1   13   22   27 o   40.804   1.9970  741.583   69.632  701.487   86.370  816.033  117.692   39.378   2.4702   42.230   3.1386 -2.852547 3.994090 
1 1 1   13   22   28 o   15.843   2.7687  121.552   39.671   83.761   55.730  160.375   56.485   13.354   4.2084   18.331   3.5988 -4.976213 5.537350 
1 1 1   13   23    0 o   73.514   4.1027  2439.88  265.901   0.0000   0.0000  2439.88  265.901   73.514   4.1027   73.514   4.1027 -0.000000 0.000000 
1 1 1   13   23    1 o   68.792   2.8018  2135.74  170.436  2366.02  241.767  1908.24  240.306   72.536   3.7537   65.048   4.1605 7.488327 5.603594 
1 1 1   13   23    2 o   50.759   1.7579  1150.35   79.228  1152.86  112.419  1147.87  111.675   50.813   2.4916   50.704   2.4804 0.1087074 3.515751 
1 1 1   13   23    3 f   15.548   2.8788  104.182   36.368   94.368   42.123  132.918   72.080   14.223   3.3845   16.874   4.6579 -2.651117 5.757692 
1 1 1   13   23    4 o   99.236   2.4885  4426.33  219.072  4236.85  311.279  4612.28  308.371   97.100   3.6103  101.371   3.4259 -4.271400 4.977046 
1 1 1   13   23    5 o   42.816   2.1464  820.284   75.084  822.610  136.070  819.266   90.031   42.787   3.5815   42.844   2.3666 -0.5718231E-01 4.292746 
1 1 1   13   23    6 o   73.926   4.2964  2468.96  282.021  2468.96  282.021   0.0000   0.0000   73.926   4.2964  ?   ?       ?      ? 
1 1 1   13   23    7 o   55.825   2.5788  1392.56  127.827  1392.56  127.827   0.0000   0.0000   55.825   2.5788  ?   ?       ?      ? 
1 1 1   13   23    8 o   32.003   2.5534  468.798   71.051  410.983  107.813  513.185   94.466   30.178   4.0235   33.829   3.1449 -3.650923 5.106732 
1 1 1   13   23    9 o   95.756   3.4190  4175.84  290.397  4374.43  409.630  3975.20  411.746   98.109   4.7021   93.402   4.9647 4.707733 6.837975 
1 1 1   13   23   10 o   51.242   2.4650  1177.06  111.823  1056.80  153.660  1312.46  163.041   48.453   3.5715   54.032   3.3983 -5.578949 4.929950 
1 1 1   13   23   11 o   54.437   2.5120  1331.85  121.318  1285.20  167.392  1383.48  176.077   53.439   3.5277   55.434   3.5772 -1.995045 5.024000 
1 1 1   13   23   12 o   98.990   2.8791  4220.96  243.207  3719.45  298.367  5213.97  419.841   90.813   3.7002  107.168   4.4120 -16.35569 5.758187 
1 1 1   13   23   13 o   24.091   2.1043  255.177   36.304  251.634   40.588  269.352   81.186   23.755   1.9243   24.427   3.7430 -0.6727715 4.208665 
1 1 1   13   23   14 o   78.329   2.6475  2792.05  173.411  2839.62  213.306  2699.34  297.802   79.545   3.0200   77.113   4.3492 2.431908 5.294915 
1 1 1   13   23   15 o   8.8248   4.0248 -43.1115   69.846 -43.1115   69.846   0.0000   0.0000   8.8248   4.0248  ?   ?       ?      ? 
1 1 1   13   23   16 o   38.486   3.3596  668.486  114.809   0.0000   0.0000  668.486  114.809  ?   ?    38.486   3.3596      ?      ? 
1 1 1   13   23   17 o   38.104   2.0723  648.827   70.114  648.827   70.114   0.0000   0.0000   38.104   2.0723  ?   ?       ?      ? 
1 1 1   13   23   18 o   34.969   2.0077  546.308   62.340  546.308   62.340   0.0000   0.0000   34.969   2.0077  ?   ?       ?      ? 
1 1 1   13   23   19 o   17.422   1.7924  142.266   24.980  150.255   30.670  126.523   43.053   18.342   1.8831   16.503   3.0505 1.839880 3.584896 
1 1 1   13   23   20 o   42.701   2.0272  852.454   72.694  710.972  118.284  938.323   92.150   39.633   3.3612   45.770   2.2674 -6.137188 4.054449 
1 1 1   13   23   21 o   9.8936   1.8730   49.697   18.259   65.144   21.501   9.7535   34.576   12.067   2.0067   7.7205   3.1631 4.346310 3.745913 
1 1 1   13   23   22 o   54.669   1.5306  1316.98   73.463  1195.39   95.546  1492.79  114.893   51.655   2.0831   57.682   2.2432 -6.027645 3.061258 
1 1 1   13   23   23 o   56.488   2.2402  1465.38  107.169  1496.43  133.840  1409.91  178.904   57.553   2.6190   55.423   3.6354 2.130264 4.480496 
1 1 1   13   23   24 o   8.2551   2.3646   15.142   26.415  -0.6493   45.931   22.945   32.288   8.1861   3.5155   8.3242   3.1633 -0.1380987 4.729184 
1 1 1   13   23   25 o   27.208   1.9159  339.773   45.054  316.903   71.035  355.165   58.275   26.359   3.0350   28.057   2.3391 -1.697826 3.831791 
1 1 1   13   23   26 o   30.089   1.9330  425.531   44.013  440.001   50.979  383.169   87.226   31.317   1.8332   28.861   3.4037 2.456160 3.865969 
1 1 1   13   23   27 f   29.604   2.5420  407.783   65.858  394.211  100.968  417.833   86.884   29.059   3.9131   30.148   3.2456 -1.089291 5.083904 
1 1 1   13   24    0 o   66.114   2.8022  1975.95  163.062  2065.83  233.250  1890.03  228.048   67.614   3.9151   64.615   4.0102 -0.000000 0.000000 
1 1 1   13   24    1 o   51.853   1.7695  1201.29   81.460  1229.83  115.855  1173.39  114.559   52.464   2.4870   51.242   2.5178 1.221931 3.538959 
1 1 1   13   24    2 o   14.311   2.4979   92.641   30.167   86.408   36.843  105.320   52.548   13.615   3.1151   15.007   3.9057 -1.392187 4.995815 
1 1 1   13   24    3 o   36.097   1.7612  582.079   56.115  580.458   75.324  584.101   84.118   36.053   2.3529   36.140   2.6213 -0.8761215E-01 3.522408 
1 1 1   13   24    4 o   52.878   1.7990  1253.28   84.216  1154.11  119.942  1349.71  118.275   50.793   2.6594   54.964   2.4234 -4.171066 3.597971 
1 1 1   13   24    5 o   95.444   3.4480  4096.71  292.215  4096.71  292.215   0.0000   0.0000   95.444   3.4480  ?   ?       ?      ? 
1 1 1   13   24    6 f   31.381   3.5361  443.151   98.531  443.151   98.531   0.0000   0.0000   31.381   3.5361  ?   ?       ?      ? 
1 1 1   13   24    7 o   17.115   4.2634  137.765   64.551  137.765   64.551   0.0000   0.0000   17.115   4.2634  ?   ?       ?      ? 
1 1 1   13   24    8 o   39.710   2.0522  657.545   68.227  570.647   81.714  857.579  123.978   35.719   2.5764   43.701   3.1949 -7.982273 4.104307 
1 1 1   13   24    9 o   44.827   2.4509  896.505   96.937  768.417  130.917  1051.96  144.226   41.296   3.5703   48.359   3.3588 -7.062836 4.901892 
1 1 1   13   24   10 o   45.170   2.4112  913.250   96.264  798.688  131.284  1046.47  141.573   42.105   3.5115   48.236   3.3054 -6.130699 4.822484 
1 1 1   13   24   11 o   63.442   2.2877  1744.45  123.150  1604.35  150.665  2026.48  213.767   59.830   2.8360   67.053   3.5904 -7.222385 4.575318 
1 1 1   13   24   12 o   68.271   2.3934  2063.13  137.146  1992.55  167.186  2208.33  239.806   66.663   2.8244   69.880   3.8647 -3.217743 4.786821 
1 1 1   13   24   13 o   15.038   2.7883  107.743   35.629  112.749   42.263   95.444   66.245   15.554   3.1677   14.522   4.5896 1.032314 5.576596 
1 1 1   13   24   14 o   77.036   3.0157  2670.34  206.283  2670.34  206.283   0.0000   0.0000   77.036   3.0157  ?   ?       ?      ? 
1 1 1   13   24   15 o   38.330   2.1350  657.393   68.292  649.916   83.211  672.821  119.528   38.086   2.4605   38.574   3.4898 -0.4878540 4.269979 
1 1 1   13   24   17 o   46.260   3.0355  964.622  124.686   0.0000   0.0000  964.622  124.686  ?   ?    46.260   3.0355      ?      ? 
1 1 1   13   24   18 o   16.483   2.3490  132.135   26.635  136.611   29.597  113.064   61.090   17.487   1.9061   15.479   4.2940 2.008447 4.698060 
1 1 1   13   24   19 o   42.727   1.9838  853.043   69.098  740.471  120.633  908.014   84.297   40.417   3.3614   45.038   2.1079 -4.621655 3.967646 
1 1 1   13   24   20 o   41.171   2.0964  759.178   76.640   0.0000   0.0000  759.178   76.640  ?   ?    41.171   2.0964      ?      ? 
1 1 1   13   24   21 o   45.343   1.4082  908.932   55.553  863.078   70.981  981.422   89.247   43.921   1.8201   46.764   2.1493 -2.843597 2.816397 
1 1 1   13   24   22 o   22.946   1.7209  245.585   33.827  284.019   44.894  195.106   51.450   25.152   2.0102   20.739   2.7939 4.412470 3.441860 
1 1 1   13   24   23 o   49.438   1.7441  1104.86   76.334  1209.93  108.491  1001.84  107.421   51.804   2.3586   47.072   2.5700 4.731995 3.488256 
1 1 1   13   24   24 o   37.908   2.0866  640.629   69.363  564.512   89.875  752.742  109.076   35.211   2.8746   40.605   3.0253 -5.394276 4.173225 
1 1 1   13   24   25 o   38.577   1.9945  663.764   65.086  634.164   79.880  722.227  112.263   37.453   2.4020   39.700   3.1847 -2.246746 3.988920 
1 1 1   13   24   26 o   49.519   2.6165  1148.13  113.894  1052.64  168.520  1228.41  154.529   47.422   4.0021   51.616   3.3716 -4.193699 5.233010 
1 1 1   13   25    0 o   94.132   3.4212  4016.81  284.212  4075.58  402.549  3958.40  401.326   94.836   4.8086   93.429   4.8678 -0.000000 0.000000 
1 1 1   13   25    1 o   61.666   1.8776  1706.40  102.525  1589.82  146.736  1817.58  143.309   59.580   2.7736   63.751   2.5316 -4.171219 3.755295 
1 1 1   13   25    2 o   11.859   1.9372   64.031   18.271   62.844   21.364   67.263   35.253   11.686   2.1376   12.032   3.2313 -0.3456459 3.874358 
1 1 1   13   25    3 o   51.760   2.5272  1198.32  116.152  1198.32  116.152   0.0000   0.0000   51.760   2.5272  ?   ?       ?      ? 
1 1 1   13   25    4 o   47.391   2.4644  1004.29  103.703  1004.29  103.703   0.0000   0.0000   47.391   2.4644  ?   ?       ?      ? 
1 1 1   13   25    5 o   15.239   2.3223  117.799   24.743  125.269   27.420   85.045   57.419   16.764   1.8421   13.715   4.2637 3.048889 4.644591 
1 1 1   13   25    6 f   71.125   4.1379  2291.78  261.328   0.0000   0.0000  2291.78  261.328  ?   ?    71.125   4.1379      ?      ? 
1 1 1   13   25    7 o   69.188   2.8570  2168.47  175.318  2237.53  244.950  2095.93  251.036   70.357   3.9209   68.019   4.1564 2.337471 5.713967 
1 1 1   13   25    8 o   43.010   3.6312  834.314  138.675   0.0000   0.0000  834.314  138.675  ?   ?    43.010   3.6312      ?      ? 
1 1 1   13   25    9 o   55.281   2.7293  1388.99  133.051  1207.67  188.453  1569.20  187.874   51.597   4.1134   58.965   3.5883 -7.368603 5.458540 
1 1 1   13   25   10 o   36.275   2.1351  575.274   63.334  551.015   75.295  633.964  117.112   35.086   2.4168   37.464   3.5205 -2.377838 4.270253 
1 1 1   13   25   11 o   36.658   2.1333  591.712   65.763  565.938   80.165  644.751  114.997   35.534   2.5407   37.782   3.4278 -2.247799 4.266699 
1 1 1   13   25   12 f   40.736   2.1769  757.223   73.262  775.567   89.281  719.409  128.185   41.612   2.4163   39.861   3.6217 1.751823 4.353738 
1 1 1   13   25   13 o   28.703   2.1763  360.060   52.185  340.110   63.044  403.478   93.005   27.539   2.5782   29.867   3.5069 -2.328735 4.352668 
1 1 1   13   25   14 o   14.987   3.1162  104.898   40.118  104.898   40.118   0.0000   0.0000   14.987   3.1162  ?   ?       ?      ? 
1 1 1   13   25   15 o   63.267   2.6632  1798.14  149.611  1798.14  149.611   0.0000   0.0000   63.267   2.6632  ?   ?       ?      ? 
1 1 1   13   25   16 o   45.556   2.1640  928.326   81.964  914.060   99.440  958.557  144.760   45.137   2.4811   45.974   3.5461 -0.8365059 4.327903 
1 1 1   13   25   17 o   44.599   3.2418  900.273  128.378  900.273  128.378   0.0000   0.0000   44.599   3.2418  ?   ?       ?      ? 
1 1 1   13   25   18 o   14.369   4.4846   95.224   63.454   0.0000   0.0000   95.224   63.454  ?   ?    14.369   4.4846      ?      ? 
1 1 1   13   25   19 o   29.823   1.9930  408.457   44.942  414.777   51.747  389.054   90.665   30.441   1.9145   29.206   3.4961 1.235037 3.985957 
1 1 1   13   25   20 o   22.551   1.9305  207.673   33.393  188.049   37.816  277.142   71.151   20.463   2.0813   24.639   3.2521 -4.176653 3.861085 
1 1 1   13   25   21 o   22.868   1.4365  229.044   25.284  223.402   29.057  246.635   51.308   22.365   1.4632   23.370   2.4725 -1.005363 2.872979 
1 1 1   13   25   22 o   48.122   1.7536  1046.14   74.808  967.007  104.458  1129.45  107.184   46.232   2.5446   50.011   2.4137 -3.779339 3.507227 
1 1 1   13   25   23 o   30.058   1.3431  399.101   32.824  389.676   39.007  421.966   60.754   29.525   1.4879   30.592   2.2366 -1.067514 2.686266 
1 1 1   13   25   24 o   20.910   1.9268  200.643   33.645  193.427   57.834  204.335   41.365   20.535   3.1718   21.286   2.1885 -0.7509003 3.853571 
1 1 1   13   26    0 o   61.337   3.8447  1705.00  207.508   0.0000   0.0000  1705.00  207.508   61.337   3.8447   61.337   3.8447 -0.000000 0.000000 
1 1 1   13   26    1 o   9.6539   3.2905   38.712   33.799   38.712   33.799   0.0000   0.0000   9.6539   3.2905  ?   ?       ?      ? 
1 1 1   13   26    2 o   53.003   2.5330  1257.43  119.214  1257.43  119.214   0.0000   0.0000   53.003   2.5330  ?   ?       ?      ? 
1 1 1   13   26    3 o   80.224   2.6491  2885.00  179.203  2832.65  220.367  2987.21  307.920   79.376   3.1266   81.072   4.2774 -1.696564 5.298289 
1 1 1   13   26    4 o   77.958   2.6900  2795.84  173.837  2884.90  213.009  2618.24  300.805   80.130   2.9938   75.786   4.4700 4.343819 5.379929 
1 1 1   13   26    5 o   73.439   2.9831  2454.09  194.515  2469.73  274.275  2438.26  275.905   73.686   4.1919   73.193   4.2453 0.4933929 5.966138 
1 1 1   13   26    6 o   31.909   2.1303  475.451   57.335  392.928   92.123  527.626   73.251   29.487   3.5184   34.331   2.4029 -4.843449 4.260674 
1 1 1   13   26    7 o   18.721   2.7759  174.333   39.111  186.202   44.867  136.771   79.817   20.387   2.4785   17.056   4.9678 3.331467 5.551750 
1 1 1   13   26    8 o   11.663   2.6234   65.802   29.784   79.944   32.913   1.8627   69.984   13.085   2.9082   10.241   4.3670 2.844131 5.246762 
1 1 1   13   26    9 o   61.919   2.8175  1742.79  154.763  1845.19  220.880  1644.05  216.910   63.734   3.9030   60.103   4.0644 3.631325 5.634969 
1 1 1   13   26   10 o   13.401   3.2031   68.645   45.572   39.812   58.272  114.047   73.123   11.103   4.2423   15.699   4.8002 -4.595345 6.406205 
1 1 1   13   26   11 o   25.976   1.6595  309.816   37.055  340.609   48.342  265.949   57.699   27.614   1.9716   24.338   2.6699 3.275131 3.318938 
1 1 1   13   26   12 o   37.253   2.1452  616.800   66.332  601.389   80.165  650.258  118.122   36.621   2.4653   37.886   3.5113 -1.265224 4.290352 
1 1 1   13   26   13 o   16.431   2.2532  120.888   32.873  120.888   32.873   0.0000   0.0000   16.431   2.2532  ?   ?       ?      ? 
1 1 1   13   26   14 o   96.820   3.0977  4342.44  249.526  4425.04  305.933  4178.31  431.269   98.786   3.4878   94.854   5.1204 3.931915 6.195433 
1 1 1   13   26   15 o   17.606   2.4653  124.723   29.979  113.962   32.914  177.132   72.633   15.940   2.3254   19.273   4.3478 -3.332561 4.930624 
1 1 1   13   26   16 o   4.6725   1.5130 -21.9591   13.018   2.2999   23.984 -32.0906   15.500   6.1484   2.5861   3.1967   1.5711 2.951669 3.025915 
1 1 1   13   26   17 o   18.885   2.7971  177.374   43.126  196.119   52.343  137.755   76.096   20.831   2.8299   16.939   4.8258 3.891806 5.594299 
1 1 1   13   26   18 o   18.468   3.0669  155.192   50.293  155.192   50.293   0.0000   0.0000   18.468   3.0669  ?   ?       ?      ? 
1 1 1   13   26   19 o   6.6206   3.1310 -34.1530   8.6145 -33.5077   8.7529 -54.0810   48.643  ?   ?    6.6206   3.1310      ?      ? 
1 1 1   13   26   20 o   30.901   1.1682  426.753   31.882  422.520   42.834  432.011   47.739   30.741   1.5692   31.061   1.7309 -0.3198509 2.336309 
1 1 1   13   26   21 o   57.563   1.6469  1458.10   82.682  1306.96  105.553  1698.12  133.014   53.849   2.2075   61.277   2.4446 -7.428001 3.293826 
1 1 1   13   26   22 o   45.344   1.8236  870.499   63.786  813.049   72.795  1060.47  132.372   42.543   1.9270   48.144   3.0965 -5.601017 3.647135 
1 1 1   13   26   23 o   23.633   2.1896  263.749   41.863  276.625   50.612  235.857   74.489   24.740   2.3040   22.525   3.7242 2.214392 4.379273 
1 1 1   13   27    1 o   27.768   3.3818  348.274   83.382  348.274   83.382   0.0000   0.0000   27.768   3.3818  ?   ?       ?      ? 
1 1 1   13   27    2 o   5.6884   1.8680  -7.9185   13.381  -6.8748   14.085 -17.5810   42.858   4.1135   1.8483   7.2634   3.2467 -3.149929 3.735939 
1 1 1   13   27    3 o   16.722   2.7734  129.332   36.566  130.294   41.982  126.311   74.432   17.032   2.7760   16.412   4.8022 0.6200542 5.546792 
1 1 1   13   27    4 f   21.517   4.5612  219.532   84.442   0.0000   0.0000  219.532   84.442  ?   ?    21.517   4.5612      ?      ? 
1 1 1   13   27    5 o   23.662   2.7830  248.260   56.031  191.288   72.132  334.936   88.970   20.140   4.1708   27.185   3.6858 -7.045048 5.565999 
1 1 1   13   27    6 o   8.6083   2.5378   13.838   27.884   22.638   30.766 -26.6440   65.985   8.2341   3.0974   8.9826   4.0208 -0.7484560 5.075518 
1 1 1   13   27    7 o   46.414   2.3224  1003.42   87.340  1053.82  105.635  894.526  155.276   48.488   2.4535   44.340   3.9439 4.147240 4.644763 
1 1 1   13   27    8 o   73.277   2.5408  2392.51  156.368  2308.37  190.767  2564.82  272.980   71.578   3.0015   74.975   4.1004 -3.397964 5.081578 
1 1 1   13   27    9 o   11.124   2.6996   41.972   21.863   39.304   23.029   66.340   69.586   9.2501   2.6610   12.998   4.6979 -3.748091 5.399145 
1 1 1   13   27   10 f   21.245   2.4116  180.982   34.465  166.811   37.693  253.251   85.120   19.305   2.1989   23.185   4.2927 -3.880795 4.823103 
1 1 1   13   27   11 o   31.685   3.8764  457.523  109.062  457.523  109.062   0.0000   0.0000   31.685   3.8764  ?   ?       ?      ? 
1 1 1   13   27   12 o   43.141   2.5101  836.045   96.152  836.045   96.152   0.0000   0.0000   43.141   2.5101  ?   ?       ?      ? 
1 1 1   13   27   13 o   52.206   2.2459  1238.10   94.847  1244.26  113.147  1223.53  173.944   52.637   2.4208   51.774   3.7837 0.8635216 4.491834 
1 1 1   13   27   14 o   29.391   2.1669  369.311   52.588  335.690   62.482  450.984   97.384   27.308   2.5768   31.474   3.4846 -4.165775 4.333822 
1 1 1   13   27   15 o   11.421   2.9581   49.275   37.605   47.322   46.118   53.150   64.963   10.805   3.8336   12.037   4.5061 -1.232151 5.916203 
1 1 1   13   27   16 o   41.925   1.7606  780.353   63.595  741.643   79.874  847.386  105.108   40.601   2.2155   43.250   2.7369 -2.648411 3.521293 
1 1 1   13   27   17 o   34.809   2.1959  546.835   62.583  537.860   74.962  567.478  113.690   34.517   2.4458   35.101   3.6477 -0.5841560 4.391731 
1 1 1   13   27   18 o   44.138   2.2043  881.083   80.266  867.747   96.777  910.477  143.676   43.824   2.4870   44.452   3.6401 -0.6274529 4.408535 
1 1 1   13   27   19 o   31.034   3.0724  440.137   84.664  440.137   84.664   0.0000   0.0000   31.034   3.0724  ?   ?       ?      ? 
1 1 1   13   27   20 o   28.885   1.8091  374.233   46.399  374.233   46.399   0.0000   0.0000   28.885   1.8091  ?   ?       ?      ? 
1 1 1   13   27   21 o   34.151   2.1823  526.091   66.177  526.091   66.177   0.0000   0.0000   34.151   2.1823  ?   ?       ?      ? 
1 1 1   13   28    0 o   7.7944   4.4164   36.186   47.189   0.0000   0.0000   36.186   47.189   7.7944   4.4164   7.7944   4.4164 -0.000000 0.000000 
1 1 1   13   28    1 o   38.492   3.6851  672.788  125.951   0.0000   0.0000  672.788  125.951  ?   ?    38.492   3.6851      ?      ? 
1 1 1   13   28    2 o   36.621   3.7068  609.138  120.534   0.0000   0.0000  609.138  120.534  ?   ?    36.621   3.7068      ?      ? 
1 1 1   13   28    3 o   74.298   4.3156  2527.67  284.711   0.0000   0.0000  2527.67  284.711  ?   ?    74.298   4.3156      ?      ? 
1 1 1   13   28    4 o   52.828   2.2148  1217.68   97.568  1143.59  117.555  1381.73  174.918   50.460   2.6237   55.197   3.5689 -4.736668 4.429535 
1 1 1   13   28    5 o   72.799   2.4618  2298.31  151.340  2089.83  183.856  2736.43  266.524   68.074   3.0417   77.524   3.8718 -9.450089 4.923688 
1 1 1   13   28    6 o   18.875   1.5320  155.429   25.310  136.137   32.611  184.655   40.139   17.444   2.1054   20.307   2.2261 -2.862831 3.063993 
1 1 1   13   28    7 o   53.557   2.3565  1340.01  100.234  1397.38  119.379  1202.94  184.536   55.812   2.4089   51.302   4.0510 4.509697 4.713067 
1 1 1   13   28    8 o   36.920   2.1005  590.020   59.593  566.348   68.214  666.313  122.461   35.561   2.1603   38.278   3.6029 -2.717148 4.200953 
1 1 1   13   28    9 o   54.275   2.4489  1323.02  118.021  1323.02  118.021   0.0000   0.0000   54.275   2.4489  ?   ?       ?      ? 
1 1 1   13   28   10 o   47.859   2.5673  1030.29  109.100  1030.29  109.100   0.0000   0.0000   47.859   2.5673  ?   ?       ?      ? 
1 1 1   13   28   11 o   65.287   2.4572  1921.79  133.658  1885.88  162.416  1997.12  235.256   64.626   2.8303   65.947   4.0175 -1.320534 4.914398 
1 1 1   13   28   12 o   16.192   2.8000  127.096   32.984  131.160   36.190  107.159   80.157   17.073   2.3872   15.310   5.0658 1.763059 5.600076 
1 1 1   13   28   13 o   48.261   3.8414  1074.42  164.614   0.0000   0.0000  1074.42  164.614  ?   ?    48.261   3.8414      ?      ? 
1 1 1   13   28   14 o   39.962   2.2800  739.368   74.880  756.551   90.916  703.131  132.028   40.920   2.5022   39.004   3.8122 1.916187 4.560008 
1 1 1   13   28   15 o   20.806   2.6578  204.955   42.933  207.380   50.720  198.825   80.637   21.402   2.6690   20.211   4.5970 1.190510 5.315620 
1 1 1   13   28   16 o   5.8606   2.0438 -28.7970   16.719 -28.3119   17.438 -34.3191   58.836   3.6426   1.7623   8.0785   3.6881 -4.435986 4.087521 
1 1 1   13   28   17 o   13.160   2.9189   74.380   34.230   66.724   39.577   97.110   68.194   11.915   3.5060   14.405   4.6677 -2.489956 5.837779 
1 1 1   13   28   18 o   12.287   2.5852   62.696   21.244   61.524   22.376   73.410   67.652   11.485   2.2746   13.089   4.6432 -1.603681 5.170425 
1 1 1   13   28   19 o   27.009   1.9049  327.818   45.684  327.818   45.684   0.0000   0.0000   27.009   1.9049  ?   ?       ?      ? 
1 1 1   13   29    0 o   34.850   3.9138  566.834  117.188   0.0000   0.0000  566.834  117.188   34.850   3.9138   34.850   3.9138 -0.000000 0.000000 
1 1 1   13   29    1 o   8.7720   2.6197  -5.1798   37.939   31.223   48.119 -64.9868   61.678   9.9898   3.8458   7.5543   3.5582 2.435511 5.239336 
1 1 1   13   29    3 o   23.197   4.5240  256.126   89.836   0.0000   0.0000  256.126   89.836  ?   ?    23.197   4.5240      ?      ? 
1 1 1   13   29    4 o   41.153   3.7502  772.944  137.041   0.0000   0.0000  772.944  137.041  ?   ?    41.153   3.7502      ?      ? 
1 1 1   13   29    5 o   18.008   3.2868  158.772   53.696  189.681   71.918  119.837   80.717   19.970   4.1894   16.045   5.0657 3.925278 6.573609 
1 1 1   13   29    6 o   46.460   2.5965  986.180  106.845  996.127  146.502  974.879  156.166   46.759   3.5285   46.160   3.8101 0.5989952 5.192952 
1 1 1   13   29    7 o   71.868   2.9588  2337.80  188.816  2337.80  188.816   0.0000   0.0000   71.868   2.9588  ?   ?       ?      ? 
1 1 1   13   29    8 o   31.887   2.0178  455.794   57.132  455.794   57.132   0.0000   0.0000   31.887   2.0178  ?   ?       ?      ? 
1 1 1   13   29    9 o   12.781   3.0694   65.278   37.046   57.750   42.560   88.814   75.251   11.353   3.6882   14.209   4.9074 -2.856738 6.138858 
1 1 1   13   29   10 o   13.328   3.1387   73.801   39.762   64.739   46.508   98.418   76.656   11.946   3.8531   14.710   4.9556 -2.764035 6.277304 
1 1 1   13   29   11 o   21.510   3.2068  219.517   58.947  184.049   77.433  268.401   90.906   19.436   4.5646   23.584   4.5053 -4.147835 6.413527 
1 1 1   13   29   12 o   10.968   3.0039   39.634   38.931   42.960   45.858   31.050   73.671   10.488   3.8101   11.449   4.6450 -0.9608316 6.007772 
1 1 1   13   29   13 o   20.254   2.9686  220.420   45.782  247.347   53.066  142.035   90.539   23.383   2.5558   17.124   5.3589 6.259251 5.937192 
1 1 1   13   29   14 o   41.634   2.7325  813.766   99.721  925.919  138.193  691.917  144.042   44.838   3.4710   38.431   4.2211 6.407623 5.464942 
1 1 1   13   29   15 o   38.348   2.0564  633.222   61.976  594.013   71.513  751.523  124.220   36.301   2.2186   40.396   3.4631 -4.094650 4.112860 
1 1 1   13   29   16 o   15.246   2.9449   97.740   37.828   76.342   44.261  155.730   72.862   12.690   3.7002   17.802   4.5823 -5.111778 5.889749 
1 1 1   13   29   17 o   20.339   2.8163  188.591   50.863  188.591   50.863   0.0000   0.0000   20.339   2.8163  ?   ?       ?      ? 
1 1 1   13   30    0 o   41.343   3.8533  792.608  138.630   0.0000   0.0000  792.608  138.630   41.343   3.8533   41.343   3.8533 -0.000000 0.000000 
1 1 1   13   30    1 o   44.497   3.7966  912.370  150.006   0.0000   0.0000  912.370  150.006  ?   ?    44.497   3.7966      ?      ? 
1 1 1   13   30    2 o   24.390   3.1364  286.507   65.448  347.670   91.651  222.863   93.492   27.472   3.7572   21.309   5.0232 6.163334 6.272895 
1 1 1   13   30    3 f   14.891   3.3909  101.359   50.810   85.467   67.626  121.960   76.995   13.801   4.6546   15.982   4.9321 -2.181054 6.781700 
1 1 1   13   30    4 o   63.991   2.9135  1903.23  165.411  1805.32  232.329  2003.87  235.557   62.265   4.2022   65.718   4.0367 -3.452805 5.826946 
1 1 1   13   30    5 o   44.235   3.8304  904.597  150.454   0.0000   0.0000  904.597  150.454  ?   ?    44.235   3.8304      ?      ? 
1 1 1   13   30    7 o   47.206   3.7970  1029.13  159.156  1029.13  159.156   0.0000   0.0000   47.206   3.7970  ?   ?       ?      ? 
1 1 1   13   30    8 o   27.552   2.7676  349.019   67.190  332.938   88.891  370.454  102.625   26.869   3.7258   28.234   4.0935 -1.364660 5.535174 
1 1 1   13   30    9 o   42.109   2.6379  814.745   98.388  750.481  134.012  889.884  144.908   40.310   3.7441   43.907   3.7169 -3.596798 5.275712 
1 1 1   13   30   10 o   57.119   2.8131  1517.75  142.641  1497.94  199.205  1538.59  204.343   56.753   3.9530   57.484   4.0034 -0.7314301 5.626102 
1 1 1   13   30   11 o   15.984   2.8923  138.826   43.333  173.184   50.648   44.989   83.702   19.492   2.9263   12.476   4.9898 7.016380 5.784556 
1 1 1   13   30   12 o   14.622   2.5547  127.870   26.743  140.761   28.364   24.645   80.261   17.716   1.8030   11.528   4.7806 6.188710 5.109310 
1 1 1   13   30   13 o   35.099   2.3803  572.868   66.642  581.154   79.039  552.492  123.944   35.825   2.4847   34.374   4.0608 1.451237 4.760672 
1 1 1   13   30   14 o   32.254   2.3771  468.888   62.061  454.073   73.481  505.756  115.913   31.618   2.6173   32.891   3.9689 -1.272785 4.754215 
1 1 1   13   31    1 o   57.002   2.8710  1520.24  143.979  1745.65  203.561  1294.57  203.674   61.459   3.7301   52.545   4.3653 8.913589 5.741965 
1 1 1   13   31    2 f   19.354   3.4554  184.229   59.433  170.268   82.597  199.219   85.585   18.589   4.9253   20.120   4.8479 -1.530491 6.910881 
1 1 1   13   31    3 o   56.523   2.8519  1491.07  142.340  1310.13  200.228  1675.93  202.388   52.893   4.2632   60.152   3.7892 -7.258999 5.703772 
1 1 1   13   31    4 o   19.623   4.7375  189.344   81.610  189.344   81.610   0.0000   0.0000   19.623   4.7375  ?   ?       ?      ? 
1 1 1   13   31    5 o   21.135   4.6108  218.448   84.094  218.448   84.094   0.0000   0.0000   21.135   4.6108  ?   ?       ?      ? 
1 1 1   13   31    6 o   28.407   4.1637  377.626  105.024   0.0000   0.0000  377.626  105.024  ?   ?    28.407   4.1637      ?      ? 
1 1 1   13   31    7 o   31.676   4.0530  468.215  113.996   0.0000   0.0000  468.215  113.996  ?   ?    31.676   4.0530      ?      ? 
1 1 1   13   31    8 o   14.477   3.2526   99.888   49.745  134.298   63.961   47.213   79.137   16.609   4.3024   12.345   4.8791 4.264321 6.505110 
1 1 1   13   31    9 o   61.955   2.9276  1807.91  159.946  1999.33  223.381  1606.51  229.124   65.568   3.8368   58.341   4.4229 7.226421 5.855179 
1 1 1   13   31   10 o   25.480   2.9910  309.186   64.871  308.980   84.395  309.483  101.416   25.804   3.6834   25.156   4.7134 0.6471367 5.981943 
1 1 1   13   31   11 o   51.797   2.7731  1253.06  127.475  1247.01  177.268  1259.53  183.445   51.708   3.8609   51.887   3.9816 -0.1797371 5.546172 
1 1 1   13   32    0 o   23.715   5.1755  290.983   95.464   0.0000   0.0000  290.983   95.464   23.715   5.1755   23.715   5.1755 -0.000000 0.000000 
1 1 1   13   32    1 o   55.795   4.0213  1455.71  199.228  1455.71  199.228   0.0000   0.0000   55.795   4.0213  ?   ?       ?      ? 
1 1 1   13   32    2 o   29.060   4.0757  395.525  105.168  395.525  105.168   0.0000   0.0000   29.060   4.0757  ?   ?       ?      ? 
1 1 1   13   32    3 o   24.406   4.5082  289.525   94.096  289.525   94.096   0.0000   0.0000   24.406   4.5082  ?   ?       ?      ? 
1 1 1   13   32    4 o   39.943   2.7513  745.949   97.341  787.305  135.971  702.471  139.415   41.165   3.7199   38.722   4.0547 2.442463 5.502621 
1 1 1   13   32    5 o   14.331   3.4299   87.662   53.678   47.916   72.474  135.959   79.890   12.023   4.6942   16.638   5.0021 -4.614935 6.859811 
1 1 1   14    0    2 o   49.339   3.0299  1093.56  131.593  1093.56  131.593   0.0000   0.0000   49.339   3.0299   49.339   3.0299 -0.000000 0.000000 
1 1 1   14    0    3 o   18.029   1.9560  149.377   30.379  149.377   30.379   0.0000   0.0000   18.029   1.9560   18.029   1.9560 -0.000000 0.000000 
1 1 1   14    0    4 o  236.322   7.1069 24945.12  1488.26 24945.12  1488.26   0.0000   0.0000  236.322   7.1069  236.322   7.1069 -0.000000 0.000000 
1 1 1   14    0    5 o  243.286   7.3657 26628.93  1584.14 25972.17  2240.00 27286.05  2240.63  240.228   10.547  246.343   10.284 -0.000000 0.000000 
1 1 1   14    0    6 o  217.616   5.9908 21868.55  1067.81 23056.09  1307.68 19492.24  1849.82  227.236   6.4930  207.996   10.070 -0.000000 0.000000 
1 1 1   14    0    7 f   64.841   2.1587  1890.28  115.997  1909.52  141.900  1851.54  201.388   65.429   2.4503   64.253   3.5547 -0.000000 0.000000 
1 1 1   14    0    8 o  305.601   8.2373 43017.06  2071.46 44787.47  2537.06 39476.70  3587.72  316.188   9.0533  295.014   13.764 -0.000000 0.000000 
1 1 1   14    0    9 o  104.005   3.4446  4845.97  316.243  4620.22  447.209  5071.78  447.262  101.544   4.9873  106.466   4.7527 -0.000000 0.000000 
1 1 1   14    0   10 f   47.244   1.7832  969.431   70.882  904.784   86.708  1099.67  123.071   44.976   2.1829   49.512   2.8203 -0.000000 0.000000 
1 1 1   14    0   11 o   41.545   2.0310  772.061   74.515  772.061   74.515   0.0000   0.0000   41.545   2.0310   41.545   2.0310 -0.000000 0.000000 
1 1 1   14    0   12 o   43.355   2.0714  840.549   79.326  840.549   79.326   0.0000   0.0000   43.355   2.0714   43.355   2.0714 -0.000000 0.000000 
1 1 1   14    0   13 o  112.666   3.1948  5697.00  299.636  5742.75  367.329  5606.01  517.995  113.481   3.6540  111.852   5.2417 -0.000000 0.000000 
1 1 1   14    0   14 o   81.934   2.4351  2934.11  168.167  2792.89  206.231  3214.34  290.516   79.113   2.9450   84.754   3.8788 -0.000000 0.000000 
1 1 1   14    0   15 o  160.638   7.0728 11586.70  1004.40   0.0000   0.0000 11586.70  1004.40  160.638   7.0728  160.638   7.0728 -0.000000 0.000000 
1 1 1   14    0   16 o   65.672   3.5766  1934.53  207.146   0.0000   0.0000  1934.53  207.146   65.672   3.5766   65.672   3.5766 -0.000000 0.000000 
1 1 1   14    0   17 o   54.224   3.2607  1320.97  155.697   0.0000   0.0000  1320.97  155.697   54.224   3.2607   54.224   3.2607 -0.000000 0.000000 
1 1 1   14    0   19 o  138.555   4.4078  8621.26  539.712  8813.41  765.293  8431.13  761.258  140.114   6.1785  136.996   6.2882 -0.000000 0.000000 
1 1 1   14    0   20 f   21.530   1.8967  202.205   32.482  252.464   59.658  181.028   38.725   23.259   3.0310   19.801   2.2812 -0.000000 0.000000 
1 1 1   14    0   21 o   59.494   2.5428  1612.28  130.948  1309.60  186.973  1903.66  183.453   53.801   3.9633   65.187   3.1868 -0.000000 0.000000 
1 1 1   14    0   22 o   73.400   2.7827  2426.65  179.729  2272.19  256.612  2575.37  251.805   71.044   4.0990   75.755   3.7646 -0.000000 0.000000 
1 1 1   14    0   23 o   81.526   2.9593  2988.31  212.872  2954.75  303.611  3020.77  298.546   81.057   4.2449   81.994   4.1244 -0.000000 0.000000 
1 1 1   14    0   24 o   59.397   2.5581  1578.11  134.347  1578.11  134.347   0.0000   0.0000   59.397   2.5581   59.397   2.5581 -0.000000 0.000000 
1 1 1   14    0   25 o   66.325   3.9665  1985.35  231.683  1985.35  231.683   0.0000   0.0000   66.325   3.9665   66.325   3.9665 -0.000000 0.000000 
1 1 1   14    0   26 o   54.969   2.1639  1415.68   98.816  1568.12  125.395  1165.91  160.512   59.213   2.3938   50.725   3.6055 -0.000000 0.000000 
1 1 1   14    0   27 o   33.420   1.7175  503.829   49.220  381.738   67.080  646.230   72.444   28.914   2.6648   37.926   2.1674 -0.000000 0.000000 
1 1 1   14    0   28 o   24.459   2.0852  246.263   39.375  355.441   78.813  209.948   45.454   27.630   3.3423   21.287   2.4944 -0.000000 0.000000 
1 1 1   14    0   29 f   7.1281   2.7620   9.1400   28.493   65.298   46.409 -24.8334   36.097   9.9723   4.6765   4.2839   2.9402 -0.000000 0.000000 
1 1 1   14    0   30 o   5.2492   2.3225   3.3490   21.208  -5.2514   26.156   19.859   36.239   4.1816   2.7550   6.3168   3.7398 -0.000000 0.000000 
1 1 1   14    0   31 o   51.828   2.2089  1242.02   96.333  1323.82  122.422  1109.01  156.109   54.297   2.5520   49.358   3.6061 -0.000000 0.000000 
1 1 1   14    0   32 o   30.831   1.7852  433.021   48.016  421.975   69.524  443.095   66.394   30.418   2.6187   31.243   2.4269 -0.000000 0.000000 
1 1 1   14    0   33 o   63.708   2.3659  1846.23  127.441  1879.55  159.989  1788.39  210.799   64.672   2.7980   62.744   3.8160 -0.000000 0.000000 
1 1 1   14    0   34 o   5.1023   3.1523   8.6772   28.126   8.6772   28.126   0.0000   0.0000   5.1023   3.1523   5.1023   3.1523 -0.000000 0.000000 
1 1 1   14    0   35 o   33.295   2.0727  500.487   60.732  500.487   60.732   0.0000   0.0000   33.295   2.0727   33.295   2.0727 -0.000000 0.000000 
1 1 1   14    0   36 o   20.837   2.4438  208.633   40.352  201.900   51.417  219.428   65.112   20.590   2.9977   21.084   3.8604 -0.000000 0.000000 
1 1 1   14    0   37 o   7.1960   2.8257   25.629   27.890   5.5144   36.642   53.333   43.003   5.4898   3.4792   8.9022   4.4535 -0.000000 0.000000 
1 1 1   14    0   38 o   10.863   4.8333   77.884   49.365   0.0000   0.0000   77.884   49.365   10.863   4.8333   10.863   4.8333 -0.000000 0.000000 
1 1 1   14    1    0 o   33.812   2.7218  517.583   80.497  517.583   80.497   0.0000   0.0000   33.812   2.7218   33.812   2.7218 -0.000000 0.000000 
1 1 1   14    1    1 o   83.392   2.8914  3104.02  212.915  3489.69  301.733  2721.53  300.486   88.579   3.8363   78.206   4.3271 10.37315 5.782814 
1 1 1   14    1    2 o   69.388   2.5462  2141.39  156.813  2065.30  221.388  2218.01  222.148   68.149   3.6586   70.627   3.5423 -2.478180 5.092432 
1 1 1   14    1    3 o  219.277   5.3066 21257.69  898.997 21996.30  1798.19 21011.55  1038.04  221.409   9.1465  217.146   5.3836 4.263107 10.61330 
1 1 1   14    1    4 o  277.354   7.0063 35293.89  1476.06 33251.37  2952.23 35974.66  1704.38  270.928   12.272  283.781   6.7639 -12.85278 14.01251 
1 1 1   14    1    5 o   47.258   1.6565  912.849   66.096  1266.56  118.104  751.549   79.755   53.387   2.4914   41.129   2.1839 12.25809 3.313043 
1 1 1   14    1    6 o  218.642   3.7918 21320.02  736.117 21104.40  1041.28 21535.42  1040.78  217.531   5.3909  219.752   5.3338 -2.220581 7.583618 
1 1 1   14    1    7 o  126.844   2.5889  7169.43  285.395  7105.11  451.566  7212.21  368.271  126.342   4.0252  127.347   3.2568 -1.005394 5.177767 
1 1 1   14    1    8 o  162.981   3.5397 11847.31  511.797 12431.51  724.185 11264.39  723.397  167.013   4.8833  158.949   5.1255 8.064056 7.079365 
1 1 1   14    1    9 o  171.667   3.0240 13124.40  460.891 13369.20  652.137 12880.12  651.459  173.271   4.2386  170.064   4.3141 3.207993 6.047939 
1 1 1   14    1   10 o   54.156   1.4354  1299.81   67.822  1286.00   87.849  1320.18  106.707   53.804   1.8388   54.507   2.2047 -0.7033272 2.870891 
1 1 1   14    1   11 o  227.807   4.8495 23244.31  980.693 23865.82  1387.55 22623.94  1386.27  230.876   6.7684  224.739   6.9468 6.137573 9.698913 
1 1 1   14    1   12 o  126.167   3.4364  7048.46  363.777  7251.17  631.298  6947.69  445.106  127.427   5.5794  124.907   4.0132 2.519829 6.872818 
1 1 1   14    1   13 o  213.465   4.1003 20154.00  764.762 21527.68  1209.68 19239.42  987.043  219.355   6.2106  207.574   5.3552 11.78113 8.200622 
1 1 1   14    1   14 o  111.228   2.5559  5508.73  252.411  5435.41  357.361  5581.74  356.568  110.487   3.6426  111.969   3.5864 -1.482307 5.111826 
1 1 1   14    1   15 o   91.968   1.9848  3722.60  159.393  3970.85  252.630  3558.42  205.447   94.476   3.0115   89.459   2.5864 5.017090 3.969661 
1 1 1   14    1   16 o  128.562   3.5187  7364.15  379.112  7427.28  656.212  7332.53  464.467  128.855   5.7353  128.269   4.0780 0.5863190 7.037342 
1 1 1   14    1   17 o  167.075   5.2025 12556.24  770.134 13482.62  1088.31 11627.04  1089.96  173.330   7.0712  160.819   7.6329 12.51086 10.40493 
1 1 1   14    1   18 o  104.356   2.4414  4849.74  226.154  5004.31  320.389  4696.25  319.275  106.018   3.4034  102.694   3.5013 3.323486 4.882872 
1 1 1   14    1   19 o   78.619   2.8216  2750.35  196.972  2750.35  196.972   0.0000   0.0000   78.619   2.8216  ?   ?       ?      ? 
1 1 1   14    1   20 o   94.721   2.6962  3897.64  216.683  3668.31  265.952  4350.45  373.706   90.740   3.3008   98.702   4.2640 -7.962173 5.392339 
1 1 1   14    1   21 o   35.746   1.4594  568.149   46.314  582.498   65.814  554.072   65.186   36.193   2.0479   35.298   2.0798 0.8950272 2.918791 
1 1 1   14    1   22 o   55.162   1.6593  1354.54   81.272  1371.52  115.250  1337.74  114.623   55.506   2.3384   54.818   2.3549 0.6887665 3.318650 
1 1 1   14    1   23 o  105.295   3.0919  4995.70  271.550  5041.64  332.361  4903.45  470.957  106.213   3.5241  104.378   5.0815 1.835052 6.183885 
1 1 1   14    1   24 o   54.513   2.4383  1327.10  117.870  1235.42  163.622  1426.00  169.944   52.552   3.5064   56.474   3.3890 -3.922161 4.876502 
1 1 1   14    1   25 o   69.099   2.3784  2111.66  137.625  2217.43  240.830  2060.37  167.708   70.275   3.8595   67.924   2.7806 2.351181 4.756823 
1 1 1   14    1   26 o   49.703   1.5077  1091.58   64.279  1065.15   80.588  1137.80  106.570   48.907   1.8557   50.499   2.3767 -1.591885 3.015329 
1 1 1   14    1   27 o   60.151   1.6903  1608.20   87.971  1585.21  112.054  1645.13  142.025   59.628   2.1164   60.674   2.6362 -1.045872 3.380641 
1 1 1   14    1   28 o   85.965   2.7518  3269.80  196.885  3521.15  350.440  3153.87  237.997   88.108   4.4793   83.823   3.1976 4.285095 5.503551 
1 1 1   14    1   29 o   33.037   1.9395  495.140   54.874  514.803   69.813  463.352   88.764   33.947   2.3160   32.127   3.1116 1.820450 3.878932 
1 1 1   14    1   30 o   15.692   1.5397  109.805   21.438  114.066   31.031  105.914   29.653   15.983   2.1865   15.402   2.1683 0.5809698 3.079307 
1 1 1   14    1   31 o   44.751   1.3540  892.865   53.740  915.310   78.248  872.826   73.934   45.278   1.9462   44.223   1.8828 1.055359 2.707933 
1 1 1   14    1   32 o   24.657   1.3126  264.234   28.247  310.548   45.346  234.868   36.108   26.371   1.9366   22.944   1.7723 3.426455 2.625174 
1 1 1   14    1   33 f   17.729   1.4526  135.344   22.138  161.193   37.344  121.339   27.489   18.975   2.2164   16.483   1.8782 2.492718 2.905203 
1 1 1   14    1   34 o   59.307   1.8885  1577.70   99.261  1708.79  145.271  1462.91  135.946   61.614   2.6553   57.000   2.6860 4.614159 3.776955 
1 1 1   14    1   35 o   35.918   1.4097  589.080   43.365  535.212   69.494  623.432   55.496   34.496   2.2688   37.341   1.6738 -2.844288 2.819355 
1 1 1   14    1   36 o   49.644   1.4146  1105.47   62.187  1118.87   91.646  1094.03   84.660   49.904   2.0682   49.385   1.9306 0.5195808 2.829289 
1 1 1   14    1   37 o   44.884   1.5101  901.693   58.262  928.695   95.770  885.828   73.408   45.339   2.3789   44.430   1.8607 0.9093361 3.020189 
1 1 1   14    2    0 o   66.706   2.5173  1994.66  148.051  2064.49  209.166  1924.54  209.585   67.899   3.4904   65.514   3.6283 -0.000000 0.000000 
1 1 1   14    2    1 o  229.522   9.7926 23664.93  1995.75   0.0000   0.0000 23664.93  1995.75  ?   ?   229.522   9.7926      ?      ? 
1 1 1   14    2    2 o   99.360   2.6699  4387.03  235.555   0.0000   0.0000  4387.03  235.555  ?   ?    99.360   2.6699      ?      ? 
1 1 1   14    2    3 f  162.083   4.3583 11807.97  588.867 11468.62  1020.22 11977.52  721.118  160.180   7.1729  163.985   4.9524 -3.804688 8.716510 
1 1 1   14    2    4 o  151.068   3.0101 10159.52  395.474 10149.19  625.731 10166.40  510.322  150.965   4.6679  151.171   3.8018 -0.2052917 6.020258 
1 1 1   14    2    5 o  252.258   5.3469 28498.28  1197.62 28212.04  1694.21 28784.17  1693.16  250.981   7.6022  253.536   7.5210 -2.555603 10.69388 
1 1 1   14    2    6 o   29.853   1.1542  398.944   29.276  384.989   48.701  406.840   36.633   29.439   1.8631   30.267   1.3631 -0.8278141 2.308461 
1 1 1   14    2    7 o   92.678   2.0322  3846.87  163.024  3686.29  258.547  3952.85  210.040   91.046   3.1981   94.310   2.5082 -3.264069 4.064337 
1 1 1   14    2    8 o  122.946   2.4793  6651.37  266.205  7115.25  421.911  6344.55  343.125  126.450   3.7576  119.441   3.2353 7.009232 4.958526 
1 1 1   14    2    9 o  188.080   4.0346 15792.39  673.676 16156.79  953.508 15429.19  951.936  190.258   5.6441  185.903   5.7668 4.355087 8.069228 
1 1 1   14    2   10 o  150.264   3.7743 10009.34  436.594 10208.02  875.221  9943.52  503.746  151.064   6.5249  149.465   3.7957 1.599213 7.548574 
1 1 1   14    2   11 o   86.856   4.2042  3360.32  324.241   0.0000   0.0000  3360.32  324.241  ?   ?    86.856   4.2042      ?      ? 
1 1 1   14    2   12 o   88.876   3.0287  3512.97  239.017   0.0000   0.0000  3512.97  239.017  ?   ?    88.876   3.0287      ?      ? 
1 1 1   14    2   13 o  135.047   3.8099  8660.19  381.703  7198.35  763.880  9146.66  440.662  126.736   6.7880  143.358   3.4618 -16.62215 7.619760 
1 1 1   14    2   14 o   78.761   1.9761  2759.11  138.181  2732.30  196.376  2785.40  194.473   78.380   2.8216   79.141   2.7674 -0.7605591 3.952202 
1 1 1   14    2   15 o   46.527   1.3727  961.539   55.390  963.662   88.431  960.168   71.056   46.565   2.1387   46.489   1.7213 0.7603073E-01 2.745403 
1 1 1   14    2   16 o   76.787   2.3395  2576.21  152.823  2789.50  260.497  2464.29  188.709   79.142   3.7069   74.433   2.8552 4.709076 4.679045 
1 1 1   14    2   17 o  132.798   3.6008  7825.25  401.308  8022.37  695.444  7726.85  491.374  133.926   5.8481  131.671   4.2028 2.254547 7.201616 
1 1 1   14    2   18 o   20.052   1.4582  178.248   25.841  183.292   38.700  174.191   34.714   20.307   2.1462   19.798   1.9747 0.5088329 2.916439 
1 1 1   14    2   19 o   86.007   2.6147  3321.91  187.522  3223.87  324.673  3370.99  229.711   84.989   4.3023   87.026   2.9727 -2.037834 5.229390 
1 1 1   14    2   20 o  178.568   4.8278 14469.62  718.604 14085.85  1244.32 14661.66  880.227  176.302   7.9486  180.835   5.4818 -4.533173 9.655589 
1 1 1   14    2   21 o   85.443   2.5681  3243.51  184.860  3213.48  227.439  3301.98  317.323   84.929   3.0159   85.957   4.1575 -1.027519 5.136258 
1 1 1   14    2   22 o   44.941   1.5119  898.043   60.247  911.016   87.846  886.522   82.784   45.245   2.1866   44.637   2.0886 0.6077194 3.023848 
1 1 1   14    2   23 o  113.903   3.2914  5850.34  311.826  5758.33  544.022  5895.36  380.543  113.000   5.4219  114.806   3.7330 -1.805573 6.582722 
1 1 1   14    2   24 o   8.3028   2.0806   24.268   15.424   30.039   38.020   23.131   16.875   9.3227   3.4557   7.2829   2.3180 2.039828 4.161110 
1 1 1   14    2   25 o   84.480   2.5001  3183.78  187.543   0.0000   0.0000  3183.78  187.543  ?   ?    84.480   2.5001      ?      ? 
1 1 1   14    2   26 o   92.545   2.7623  3826.36  217.118  3947.62  367.183  3761.17  269.229   93.491   4.4231   91.599   3.3101 1.891617 5.524565 
1 1 1   14    2   27 o   10.719   1.8124   54.581   18.528   23.110   27.772   79.824   24.873   8.0563   2.9593   13.381   2.0934 -5.324684 3.624846 
1 1 1   14    2   28 o   54.829   1.8681  1272.06   81.967  1514.26  159.938  1185.78   95.456   58.099   3.1003   51.559   2.0850 6.540115 3.736174 
1 1 1   14    2   29 o   45.740   1.6580  933.689   67.288  885.723   93.486  985.251   96.926   44.520   2.3649   46.960   2.3245 -2.439938 3.315979 
1 1 1   14    2   30 o   26.266   1.2262  308.714   28.147  299.748   43.524  315.159   36.903   25.927   1.8905   26.604   1.5622 -0.6764050 2.452474 
1 1 1   14    2   31 o   12.929   1.9900   75.405   21.254   86.220   36.803   69.994   26.034   13.573   3.1192   12.285   2.4722 1.287598 3.980054 
1 1 1   14    2   32 o   58.130   1.6678  1512.55   84.311  1517.08  133.494  1509.54  108.744   58.152   2.5853   58.108   2.1076 0.4351425E-01 3.335534 
1 1 1   14    2   33 f   72.237   2.4691  2330.09  150.187  2257.26  183.877  2476.06  260.314   70.787   2.9254   73.687   3.9785 -2.900520 4.938284 
1 1 1   14    2   34 o   50.715   2.2292  1176.05   93.358  1197.49  113.577  1131.39  163.928   51.622   2.4778   49.808   3.7065 1.813820 4.458469 
1 1 1   14    2   35 o   30.279   1.6266  422.632   41.756  375.783   68.002  450.988   52.905   28.831   2.6563   31.727   1.8779 -2.896309 3.253130 
1 1 1   14    2   36 o   33.516   1.3333  498.485   39.461  438.126   52.960  573.820   59.166   31.255   1.9083   35.777   1.8624 -4.522646 2.666505 
1 1 1   14    2   37 o   20.971   1.8443  199.729   34.278  211.147   48.109  187.955   48.852   21.597   2.5087   20.345   2.7042 1.252213 3.688652 
1 1 1   14    3    1 o  192.822   5.8998 16692.42  1006.88 18218.66  1423.72 15165.23  1424.17  201.739   7.9479  183.904   8.7213 17.83450 11.79960 
1 1 1   14    3    2 o   93.082   2.6723  3825.03  208.923  3942.97  362.052  3766.16  255.812   94.121   4.3321   92.042   3.1300 2.079048 5.344560 
1 1 1   14    3    3 o   97.612   2.6352  4234.30  228.400   0.0000   0.0000  4234.30  228.400  ?   ?    97.612   2.6352      ?      ? 
1 1 1   14    3    4 o   53.426   1.5626  1268.13   74.122  1272.47  105.493  1263.89  104.170   53.516   2.2200   53.336   2.1996 0.1805382 3.125124 
1 1 1   14    3    5 o  205.737   5.0932 18955.94  804.256 18923.46  1609.90 18966.74  928.409  205.200   8.8356  206.274   5.0689 -1.074341 10.18632 
1 1 1   14    3    6 o  217.490   4.2622 21224.32  804.074 20631.42  1272.39 21618.51  1037.49  214.808   6.6709  220.171   5.3069 -5.363922 8.524306 
1 1 1   14    3    7 o  103.362   2.7736  4753.36  219.642  4758.12  441.605  4751.80  253.179  103.331   4.8130  103.392   2.7578 -0.6038666E-01 5.547101 
1 1 1   14    3    8 o  138.158   3.5150  8471.21  373.116  8584.19  749.099  8433.94  430.289  138.629   6.0856  137.688   3.5195 0.9409637 7.029999 
1 1 1   14    3    9 o  174.291   5.3203 13552.06  823.368   0.0000   0.0000 13552.06  823.368  ?   ?   174.291   5.3203      ?      ? 
1 1 1   14    3   10 o  115.734   2.9917  5887.05  266.574  6125.22  537.073  5809.20  307.069  117.176   5.1619  114.293   3.0257 2.882370 5.983354 
1 1 1   14    3   11 o   11.250   1.4667   56.218   14.652   0.0000   0.0000   56.218   14.652  ?   ?    11.250   1.4667      ?      ? 
1 1 1   14    3   12 o   43.909   1.9431  899.755   68.310  755.107  122.082  965.683   82.420   41.197   3.3374   46.620   1.9910 -5.423405 3.886141 
1 1 1   14    3   13 o   82.956   2.4825  3043.29  172.538  3123.19  300.201  3003.88  210.840   83.729   4.0378   82.183   2.8892 1.546173 4.965070 
1 1 1   14    3   14 o  192.426   3.7649 16491.68  630.784 16796.13  999.092 16289.88  813.400  193.786   5.8063  191.067   4.7944 2.718735 7.529880 
1 1 1   14    3   15 o  139.908   3.8240  8750.88  446.326  8742.92  777.631  8754.80  545.040  139.699   6.2689  140.116   4.3808 -0.4166718 7.647953 
1 1 1   14    3   16 o  118.911   5.4018  6318.48  570.356   0.0000   0.0000  6318.48  570.356  ?   ?   118.911   5.4018      ?      ? 
1 1 1   14    3   18 o   72.390   2.2832  2308.55  139.850  2254.83  172.316  2412.22  239.375   71.197   2.7257   73.583   3.6636 -2.386139 4.566367 
1 1 1   14    3   19 o   21.071   1.3943  204.673   24.364  175.558   41.149  220.391   30.234   19.870   2.3323   22.273   1.5288 -2.403044 2.788679 
1 1 1   14    3   20 o  176.257   3.4623 13810.78  532.093 14396.13  843.365 13423.69  685.818  179.217   5.2997  173.298   4.4569 5.918198 6.924637 
1 1 1   14    3   21 o   44.666   1.8032  905.717   67.990  949.674   85.147  828.383  112.939   46.211   2.0751   43.122   2.9496 3.088757 3.606402 
1 1 1   14    3   22 o   37.070   1.3108  607.231   41.305  624.756   69.752  597.768   51.259   37.470   2.0964   36.670   1.5742 0.8002472 2.621692 
1 1 1   14    3   23 f   28.086   1.8168  346.309   41.281  363.944   77.029  339.203   48.895   28.560   3.0375   27.611   1.9943 0.9487190 3.633673 
1 1 1   14    3   24 o   86.177   2.5379  3330.70  167.324  3314.54  336.242  3336.02  192.906   85.851   4.4108   86.503   2.5115 -0.6512527 5.075716 
1 1 1   14    3   25 o   26.531   1.2393  305.108   24.876  328.901   51.870  298.001   28.349   27.169   2.1501   25.892   1.2330 1.276285 2.478570 
1 1 1   14    3   26 o   49.912   1.6481  1115.07   72.791  1048.61  105.231  1176.04  100.797   48.470   2.4451   51.355   2.2104 -2.885525 3.296101 
1 1 1   14    3   27 o   61.631   1.6791  1713.81   88.644  1623.37  143.888  1769.14  112.535   60.260   2.6891   63.003   2.0116 -2.743206 3.358273 
1 1 1   14    3   28 o   42.678   1.4565  799.957   53.393  860.639   88.812  765.611   66.815   43.904   2.2781   41.452   1.8153 2.452156 2.912926 
1 1 1   14    3   29 o   36.696   1.3867  602.805   45.000  635.205   62.049  566.856   65.359   37.749   1.8512   35.642   2.0652 2.106258 2.773398 
1 1 1   14    3   30 o   85.196   1.6482  3190.04  123.367  3621.99  192.283  2887.83  160.834   89.996   2.4062   80.395   2.2530 9.601059 3.296333 
1 1 1   14    3   31 o   38.732   1.3524  665.008   46.342  743.062   68.788  600.142   62.708   40.800   1.8987   36.664   1.9262 4.135960 2.704701 
1 1 1   14    3   32 o   27.702   1.5534  340.736   37.881  324.815   49.911  362.368   58.179   26.955   2.0853   28.449   2.3031 -1.494009 3.106895 
1 1 1   14    3   33 o   39.090   1.9504  672.527   59.725  656.373   69.297  719.180  117.768   38.313   2.0370   39.867   3.3268 -1.554482 3.900893 
1 1 1   14    3   34 o   28.081   1.9257  333.677   39.315  318.747   43.903  394.115   88.336   26.703   1.8516   29.459   3.3771 -2.756069 3.851372 
1 1 1   14    3   35 f   49.020   1.7346  1082.17   73.892  1092.96  117.404  1075.09   95.089   49.144   2.6905   48.897   2.1901 0.2466125 3.469173 
1 1 1   14    3   36 o   32.254   1.7192  470.360   49.112  457.352   71.445  482.012   67.621   31.808   2.5296   32.699   2.3289 -0.8907242 3.438429 
1 1 1   14    3   37 o   53.689   1.8379  1305.49   87.574  1359.07  126.116  1255.60  121.700   54.754   2.5940   52.624   2.6045 2.129993 3.675880 
1 1 1   14    4    0 o  365.663   9.4409 60138.32  2883.12 59722.52  3531.55 60969.27  4992.39  364.748   10.926  366.578   15.399 -0.000000 0.000000 
1 1 1   14    4    1 o   22.481   1.3891  208.393   24.782  260.844   49.536  190.882   28.622   24.230   2.3024   20.731   1.5548 3.498272 2.778265 
1 1 1   14    4    2 o   75.073   2.6933  2512.89  179.016  2726.06  252.714  2298.18  253.621   78.283   3.6356   71.864   3.9746 6.419388 5.386558 
1 1 1   14    4    3 o  199.050   6.0273 17688.37  1065.30   0.0000   0.0000 17688.37  1065.30  ?   ?   199.050   6.0273      ?      ? 
1 1 1   14    4    4 o  111.449   2.9034  5464.19  249.416  5660.58  501.156  5399.53  287.558  112.693   5.0083  110.206   2.9386 2.486855 5.806753 
1 1 1   14    4    5 o  168.826   4.1897 12632.72  544.607 12911.29  1091.93 12540.48  628.339  169.823   7.2412  167.828   4.2164 1.995453 8.379335 
1 1 1   14    4    6 o   33.768   1.7901  502.384   53.439  456.193   71.721  560.028   80.122   32.039   2.5211   35.498   2.5419 -3.459129 3.580123 
1 1 1   14    4    7 o  120.948   3.1786  6537.47  293.798  6473.71  591.240  6558.38  338.556  120.453   5.5279  121.443   3.1396 -0.9892731 6.357250 
1 1 1   14    4    8 o   84.875   2.5650  3216.10  180.881  3174.56  316.822  3236.19  220.317   84.433   4.2259   85.316   2.9083 -0.8827744 5.129905 
1 1 1   14    4    9 o  254.082   6.3704 29342.35  1234.79 28529.14  2474.17 29612.08  1424.93  250.783   11.111  257.380   6.2349 -6.597794 12.74071 
1 1 1   14    4   10 f  162.357   4.4059 11878.41  594.920 11521.92  1034.73 12054.45  727.120  160.314   7.2689  164.400   4.9810 -4.085632 8.811801 
1 1 1   14    4   11 o   63.784   3.4261  1810.21  194.040   0.0000   0.0000  1810.21  194.040  ?   ?    63.784   3.4261      ?      ? 
1 1 1   14    4   12 o  283.533   7.3647 36256.25  1749.36 37062.43  3035.29 35855.28  2140.65  284.908   11.998  282.158   8.5441 2.750366 14.72940 
1 1 1   14    4   13 o   37.854   1.6261  615.689   46.290  677.060   97.841  597.990   52.543   39.018   2.8240   36.690   1.6128 2.327774 3.252137 
1 1 1   14    4   14 o  128.363   3.4258  7196.56  370.034  7840.25  646.529  6882.98  451.251  132.445   5.4975  124.281   4.0891 8.163406 6.851546 
1 1 1   14    4   15 f   79.407   2.4790  2842.27  163.327  2708.18  284.151  2908.43  199.593   77.949   4.1054   80.865   2.7797 -2.915939 4.957904 
1 1 1   14    4   17 o   98.683   3.2788  4334.32  287.306   0.0000   0.0000  4334.32  287.306  ?   ?    98.683   3.2788      ?      ? 
1 1 1   14    4   18 o   85.244   2.3947  3170.32  155.942  3365.86  319.408  3109.13  178.685   86.870   4.1409   83.619   2.4066 3.251404 4.789398 
1 1 1   14    4   19 o  146.636   3.2511  9606.74  423.304  9630.40  601.010  9583.45  596.303  146.813   4.6103  146.460   4.5853 0.3532104 6.502292 
1 1 1   14    4   20 o  119.083   3.3030  6286.97  331.738  6163.77  407.701  6528.34  570.667  117.510   3.9074  120.657   5.3266 -3.146996 6.606026 
1 1 1   14    4   21 o   57.224   1.6843  1461.32   85.316  1388.93  123.612  1527.17  117.902   55.861   2.4921   58.588   2.2664 -2.726948 3.368549 
1 1 1   14    4   22 o   92.316   3.1828  3820.05  260.215  4212.98  374.437  3453.02  361.884   96.935   4.3502   87.697   4.6473 9.237862 6.365662 
1 1 1   14    4   23 o   57.022   1.6854  1446.40   85.000  1629.84  122.698  1277.14  117.863   60.502   2.2839   53.543   2.4791 6.958706 3.370782 
1 1 1   14    4   25 o  125.231   3.2491  6918.66  312.565  7410.44  634.780  6761.26  359.117  127.592   5.6029  122.871   3.2916 4.720726 6.498247 
1 1 1   14    4   26 o   54.277   1.4153  1313.47   68.143  1384.62   96.507  1242.73   96.230   55.749   1.9496   52.806   2.0523 2.943466 2.830697 
1 1 1   14    4   27 o   50.716   2.3689  1148.24  106.681  1148.24  106.681   0.0000   0.0000   50.716   2.3689  ?   ?       ?      ? 
1 1 1   14    4   28 o   34.276   1.2941  522.274   39.333  547.720   57.468  499.849   53.950   35.059   1.8461   33.494   1.8140 1.564953 2.588154 
1 1 1   14    4   29 o   66.041   2.2832  1943.25  127.944  1903.05  158.333  2018.90  217.192   65.180   2.7357   66.902   3.6561 -1.722099 4.566323 
1 1 1   14    4   30 o   67.147   1.7744  2027.91  104.336  2081.04  137.698  1956.27  159.883   68.234   2.2727   66.060   2.7257 2.174339 3.548900 
1 1 1   14    4   31 f   75.645   1.8753  2560.17  124.704  2516.59  164.504  2619.04  191.209   74.942   2.4721   76.347   2.8205 -1.404655 3.750553 
1 1 1   14    4   32 o   45.012   1.4976  906.760   59.756  918.812   82.506  893.463   86.664   45.337   2.0495   44.686   2.1841 0.6504555 2.995144 
1 1 1   14    4   33 o   67.116   2.2882  2032.94  120.012  2028.41  139.837  2045.62  233.822   67.266   2.3412   66.966   3.9323 0.3004074 4.576493 
1 1 1   14    4   34 o   29.038   1.2953  376.360   33.323  368.678   45.427  385.311   49.031   28.723   1.7812   29.353   1.8812 -0.6297626 2.590653 
1 1 1   14    4   35 o   52.803   1.8533  1269.10   85.535  1213.25  131.459  1310.11  112.638   51.694   2.8640   53.912   2.3530 -2.217995 3.706584 
1 1 1   14    4   36 o   14.284   2.9810   92.432   36.469  104.243   73.751   88.609   41.958   14.934   4.8552   13.634   3.4601 1.300000 5.961977 
1 1 1   14    4   37 o   38.494   1.4472  666.014   49.276  660.132   66.693  673.086   73.124   38.328   1.9597   38.660   2.1302 -0.3320885 2.894451 
1 1 1   14    5    0 o   17.043   1.6681  131.053   20.710  125.758   23.946  146.766   41.251   16.582   1.6648   17.504   2.8911 -0.000000 0.000000 
1 1 1   14    5    1 o  105.152   2.4357  4923.41  227.079  5226.87  320.817  4618.73  321.459  108.409   3.3328  101.896   3.5529 6.513603 4.871410 
1 1 1   14    5    2 o   42.579   1.5864  788.819   52.840  840.934  104.537  770.935   61.239   43.496   2.7067   41.662   1.6554 1.834549 3.172771 
1 1 1   14    5    3 o  115.888   3.7297  5975.83  383.796   0.0000   0.0000  5975.83  383.796  ?   ?   115.888   3.7297      ?      ? 
1 1 1   14    5    4 o  123.851   3.9223  6826.90  431.344   0.0000   0.0000  6826.90  431.344  ?   ?   123.851   3.9223      ?      ? 
1 1 1   14    5    5 o  147.040   3.9090  9548.16  482.441  9945.28  838.996  9352.00  589.682  149.189   6.3334  144.891   4.5834 4.297119 7.817940 
1 1 1   14    5    6 o  106.485   2.9573  5162.23  237.883  4831.73  479.882  5269.90  273.905  104.093   5.1919  108.878   2.8332 -4.784889 5.914637 
1 1 1   14    5    7 o   41.147   1.7754  750.893   60.232  756.682  107.611  748.252   72.685   41.254   2.9377   41.040   1.9946 0.2144890 3.550831 
1 1 1   14    5    8 o  126.789   3.2634  7150.26  367.396   0.0000   0.0000  7150.26  367.396  ?   ?   126.789   3.2634      ?      ? 
1 1 1   14    5    9 o  256.686   6.6727 29605.71  1434.19 30102.19  2488.91 29358.91  1754.83  257.612   10.881  255.760   7.7271 1.852371 13.34535 
1 1 1   14    5   10 o  192.152   5.8189 16496.36  992.821   0.0000   0.0000 16496.36  992.821  ?   ?   192.152   5.8189      ?      ? 
1 1 1   14    5   11 o   89.775   2.5759  3495.48  194.339  3868.19  341.636  3317.17  236.295   93.190   4.1287   86.360   3.0815 6.830101 5.151819 
1 1 1   14    5   12 o  118.400   3.8358  6264.42  403.112  6121.72  573.319  6403.95  566.906  117.053   5.5160  119.746   5.3317 -2.692757 7.671623 
1 1 1   14    5   13 o   38.838   1.7323  647.061   55.733  735.364  101.373  608.808   66.722   40.663   2.8076   37.014   2.0301 3.648865 3.464690 
1 1 1   14    5   14 o   90.791   2.8380  3777.48  210.469  3398.79  370.812  3957.46  255.637   87.269   4.7853   94.313   3.0526 -7.044144 5.676033 
1 1 1   14    5   15 o   98.992   3.2824  4361.34  288.523   0.0000   0.0000  4361.34  288.523  ?   ?    98.992   3.2824      ?      ? 
1 1 1   14    5   16 o  198.122   6.0205 17563.70  1059.13   0.0000   0.0000 17563.70  1059.13  ?   ?   198.122   6.0205      ?      ? 
1 1 1   14    5   17 o   78.243   2.3892  2664.87  155.980  2901.39  277.267  2555.36  188.665   80.692   3.8697   75.794   2.8033 4.898834 4.778436 
1 1 1   14    5   18 o   73.626   2.3848  2506.88  129.511  2247.97  267.166  2586.41  148.072   70.978   4.2391   76.274   2.1863 -5.296761 4.769680 
1 1 1   14    5   19 o   67.855   2.2917  2052.85  127.842  2045.78  228.917  2056.05  154.114   67.727   3.8065   67.982   2.5531 -0.2547455 4.583437 
1 1 1   14    5   20 o  190.272   5.1104 16384.08  814.675 16384.45  999.645 16383.35  1405.79  190.879   5.8980  189.666   8.3473 1.212799 10.22076 
1 1 1   14    5   21 o   72.394   2.4481  2365.34  146.274  2269.06  257.393  2411.26  177.770   71.217   4.0703   73.570   2.7213 -2.352875 4.896192 
1 1 1   14    5   22 o   62.764   2.5277  1754.19  139.648  2095.39  204.295  1454.94  191.327   68.497   3.3589   57.032   3.7781 11.46457 5.055330 
1 1 1   14    5   23 o   14.530   1.6544  100.726   18.523   84.096   33.588  107.994   22.205   13.475   2.8936   15.585   1.6046 -2.109853 3.308728 
1 1 1   14    5   24 o   17.091   2.2308  139.133   28.716  120.994   55.958  145.617   33.457   16.100   3.9451   18.082   2.0838 -1.981230 4.461647 
1 1 1   14    5   25 o   49.528   2.0548  1097.70   83.023  1094.45  150.677  1099.11   99.487   49.406   3.4346   49.650   2.2566 -0.2435303 4.109638 
1 1 1   14    5   26 o   50.774   1.6476  1157.66   73.784  1061.65  107.723  1242.50  101.268   48.761   2.4880   52.788   2.1605 -4.026966 3.295139 
1 1 1   14    5   27 o  129.467   4.4031  7751.52  505.066  7360.53  724.889  8120.42  704.108  126.088   6.4746  132.846   5.9690 -6.758690 8.806259 
1 1 1   14    5   28 o   98.902   2.4694  4401.77  216.726  4371.02  311.339  4430.68  301.875   98.542   3.5582   99.262   3.4250 -0.7201691 4.938756 
1 1 1   14    5   29 o   54.588   1.8972  1317.36   84.708  1291.52  101.206  1377.81  154.796   53.792   2.1189   55.383   3.1477 -1.590965 3.794445 
1 1 1   14    5   30 o   54.427   1.6286  1346.59   77.214  1473.12  103.006  1184.29  116.659   57.439   2.0196   51.414   2.5554 6.025360 3.257099 
1 1 1   14    5   31 o   81.554   2.0218  3003.42  143.643  3065.28  187.082  2914.56  224.202   82.685   2.5481   80.423   3.1396 2.261826 4.043534 
1 1 1   14    5   32 o   39.759   1.9160  703.143   61.246  693.399   72.378  727.716  114.939   39.379   2.0699   40.140   3.2248 -0.7601471 3.831990 
1 1 1   14    5   33 o   32.049   1.9761  462.826   50.537  463.141   59.649  462.025   95.136   32.169   2.0882   31.930   3.3556 0.2395763 3.952286 
1 1 1   14    5   34 o   30.015   1.5169  413.440   38.710  441.345   49.208  368.131   62.702   31.423   1.7636   28.607   2.4685 2.816465 3.033760 
1 1 1   14    5   35 o   45.002   2.3484  949.156   78.748  884.465  160.771  969.576   90.326   43.585   4.1541   46.419   2.1915 -2.833069 4.696747 
1 1 1   14    5   36 o   8.5908   2.5215  -6.7514   28.964   45.841   57.492 -24.6401   33.530   11.226   4.2319   5.9553   2.7429 5.271013 5.043060 
1 1 1   14    5   37 o   39.161   1.5152  691.196   52.672  674.179   74.652  708.066   74.327   38.673   2.1740   39.650   2.1112 -0.9770622 3.030379 
1 1 1   14    6    0 o   47.385   1.8151  999.171   71.726  985.008   87.899  1027.40  124.085   46.951   2.1182   47.818   2.9481 -0.000000 0.000000 
1 1 1   14    6    1 o  189.959   5.8247 16107.41  982.476   0.0000   0.0000 16107.41  982.476  ?   ?   189.959   5.8247      ?      ? 
1 1 1   14    6    2 o  103.864   2.7328  4747.72  220.044  4910.38  438.150  4692.86  254.462  104.981   4.7003  102.747   2.7891 2.234138 5.465520 
1 1 1   14    6    3 o   58.708   1.9088  1531.12   99.503   0.0000   0.0000  1531.12   99.503  ?   ?    58.708   1.9088      ?      ? 
1 1 1   14    6    4 o  102.902   3.3863  4709.91  309.410   0.0000   0.0000  4709.91  309.410  ?   ?   102.902   3.3863      ?      ? 
1 1 1   14    6    5 o  107.400   2.9676  5059.99  267.594  5367.38  467.131  4909.85  326.467  109.745   4.7937  105.056   3.4997 4.689285 5.935270 
1 1 1   14    6    6 o  235.873   5.0342 24911.51  1054.37 25012.83  1491.75 24810.35  1490.45  236.356   7.1079  235.391   7.1309 0.9649963 10.06837 
1 1 1   14    6    7 o  192.195   4.1264 16497.04  704.201 16566.78  996.612 16427.51  995.170  192.602   5.8275  191.788   5.8438 0.8144073 8.252808 
1 1 1   14    6    8 o  192.031   4.7661 16439.68  812.677   0.0000   0.0000 16439.68  812.677  ?   ?   192.031   4.7661      ?      ? 
1 1 1   14    6    9 o  109.736   2.9553  5377.64  247.038  5336.55  499.771  5390.93  284.183  109.366   5.1464  110.106   2.9067 -0.7406082 5.910547 
1 1 1   14    6   10 o   89.299   3.0870  3552.50  244.756  3610.97  348.676  3495.71  343.653   90.023   4.3620   88.574   4.3695 1.449036 6.174057 
1 1 1   14    6   11 o   77.447   2.7290  2866.97  167.783  2204.25  295.645  3181.81  203.778   70.302   4.7361   84.593   2.7129 -14.29150 5.458056 
1 1 1   14    6   12 o   74.356   2.1958  2457.21  144.977   0.0000   0.0000  2457.21  144.977  ?   ?    74.356   2.1958      ?      ? 
1 1 1   14    6   13 o  140.506   3.9720  8986.35  460.235  8383.82  804.761  9279.19  561.036  136.751   6.6275  144.262   4.3798 -7.511169 7.943979 
1 1 1   14    6   14 o  245.954   7.5581 27576.80  1650.17 26946.45  2339.57 28200.86  2327.86  243.065   10.840  248.842   10.535 -5.776566 15.11617 
1 1 1   14    6   15 o  120.072   5.4825  6442.76  584.533   0.0000   0.0000  6442.76  584.533  ?   ?   120.072   5.4825      ?      ? 
1 1 1   14    6   16 o  191.823   8.3194 16593.49  1417.03   0.0000   0.0000 16593.49  1417.03  ?   ?   191.823   8.3194      ?      ? 
1 1 1   14    6   17 o   21.702   1.8674  197.122   32.168  237.294   63.801  183.429   37.249   23.090   3.1119   20.315   2.0650 2.774714 3.734710 
1 1 1   14    6   18 o   47.419   1.8207  975.040   64.365  1046.96  136.978  954.659   72.917   48.489   3.1814   46.350   1.7717 2.139534 3.641476 
1 1 1   14    6   19 o   91.267   3.1636  3720.37  256.264  3824.05  369.176  3623.95  356.007   92.490   4.4952   90.044   4.4527 2.446571 6.327187 
1 1 1   14    6   20 o  109.990   2.9568  5389.31  288.776   0.0000   0.0000  5389.31  288.776  ?   ?   109.990   2.9568      ?      ? 
1 1 1   14    6   21 o   88.138   2.6323  3381.46  194.398  3747.87  343.809  3209.27  235.690   91.465   4.2333   84.811   3.1297 6.654106 5.264563 
1 1 1   14    6   22 o   34.957   1.8426  515.477   53.551  627.148   97.874  467.763   63.977   37.498   2.9395   32.416   2.2227 5.081505 3.685266 
1 1 1   14    6   23 o   23.433   2.2299  251.633   45.018  213.205   69.352  279.615   59.180   21.826   3.5785   25.040   2.6617 -3.213959 4.459818 
1 1 1   14    6   24 o   70.421   2.3889  2222.62  137.860  2216.19  248.142  2225.50  165.802   70.229   3.9792   70.612   2.6444 -0.3831558 4.777759 
1 1 1   14    6   25 o  124.190   2.9019  6956.79  319.596  6690.06  457.381  7211.29  446.761  121.805   4.2289  126.575   3.9751 -4.769585 5.803852 
1 1 1   14    6   26 o   9.9441   2.1597   45.670   22.694   8.7742   39.243   64.210   27.818   8.1356   3.3557   11.753   2.7196 -3.617084 4.319349 
1 1 1   14    6   27 o   62.475   2.6832  1746.21  148.847  1746.21  148.847   0.0000   0.0000   62.475   2.6832  ?   ?       ?      ? 
1 1 1   14    6   28 o   44.375   2.4179  896.551   93.807  810.112  141.337  964.609  125.412   42.380   3.7559   46.370   3.0459 -3.989620 4.835723 
1 1 1   14    6   29 o   26.178   1.7486  292.497   38.186  268.423   45.841  347.065   69.016   24.524   2.1051   27.831   2.7927 -3.307011 3.497266 
1 1 1   14    6   30 o   65.237   1.9280  1905.60  111.204  1955.38  165.994  1865.06  149.786   65.980   2.8333   64.493   2.6156 1.486702 3.856039 
1 1 1   14    6   31 o   47.588   1.6654  1013.71   70.263  1018.45  102.339  1009.48   96.639   47.682   2.4171   47.493   2.2916 0.1890526 3.330758 
1 1 1   14    6   32 o   76.629   2.7070  2700.95  174.618  2770.26  216.884  2573.21  294.413   78.354   3.1173   74.905   4.4265 3.448288 5.414016 
1 1 1   14    6   33 o   35.147   1.4991  550.093   46.510  580.533   70.378  526.491   61.972   35.994   2.2020   34.301   2.0347 1.693199 2.998171 
1 1 1   14    6   34 o   19.408   2.3688  184.982   37.288  139.572   60.557  212.712   47.323   17.080   4.0538   21.737   2.4518 -4.657116 4.737580 
1 1 1   14    6   35 o   13.501   2.8091   92.345   35.711   42.960   71.261  108.907   41.267   11.818   4.6430   15.185   3.1633 -3.366662 5.618161 
1 1 1   14    6   36 o   38.087   2.3129  661.719   68.916  673.301  134.090  657.561   80.338   38.022   3.9717   38.153   2.3714 -0.1312065 4.625844 
1 1 1   14    6   37 o   49.981   2.4193  1174.45   92.757  1105.38  181.845  1198.74  107.842   48.476   4.2246   51.487   2.3589 -3.010460 4.838579 
1 1 1   14    7    0 f  193.345   5.8929 16808.29  1004.17 18387.34  1424.83 15249.98  1415.43  202.527   7.9509  184.163   8.6999 -0.000000 0.000000 
1 1 1   14    7    1 o   63.204   2.1050  1780.32  111.842  1762.89  191.581  1789.33  137.752   62.953   3.4273   63.454   2.4449 -0.5001793 4.209934 
1 1 1   14    7    2 o  139.059   3.7387  8584.75  436.861  8747.50  754.121  8502.55  535.950  139.945   6.0687  138.172   4.3684 1.773544 7.477437 
1 1 1   14    7    3 o   73.966   2.3176  2413.71  143.049  2490.18  251.203  2377.02  174.021   74.804   3.7819   73.128   2.6800 1.676514 4.635240 
1 1 1   14    7    4 o  227.580   5.8956 23136.29  1124.62 23646.86  1951.18 22882.29  1376.22  229.025   9.5946  226.135   6.8538 2.889679 11.79119 
1 1 1   14    7    5 o  105.286   3.4728  4931.73  324.663   0.0000   0.0000  4931.73  324.663  ?   ?   105.286   3.4728      ?      ? 
1 1 1   14    7    6 f   35.598   1.2537  557.750   38.901  589.206   61.908  537.225   50.007   36.418   1.9145   34.778   1.6194 1.640305 2.507477 
1 1 1   14    7    7 o  134.840   2.9944  8099.05  358.490  8220.75  507.455  7977.81  506.508  135.854   4.2067  133.826   4.2625 2.028259 5.988724 
1 1 1   14    7    8 o  186.132   4.9567 15540.80  771.050 15576.73  943.779 15468.67  1337.09  186.745   5.6916  185.519   8.1168 1.225510 9.913493 
1 1 1   14    7    9 o  186.058   5.6718 15462.74  937.037   0.0000   0.0000 15462.74  937.037  ?   ?   186.058   5.6718      ?      ? 
1 1 1   14    7   10 o   41.398   1.9574  824.527   65.389  590.174  109.149  955.724   81.667   36.418   3.3753   46.379   1.9831 -9.960514 3.914793 
1 1 1   14    7   11 o   60.523   1.9901  1614.80   90.796  1656.08  188.093  1602.26  103.674   60.996   3.4729   60.050   1.9444 0.9458580 3.980121 
1 1 1   14    7   12 o  204.427   6.2970 18884.26  1142.68 18473.77  1622.45 19288.28  1609.61  202.169   9.0380  206.685   8.7705 -4.515610 12.59395 
1 1 1   14    7   13 o  189.680   5.8746 16234.54  989.007 15801.08  1404.94 16660.34  1392.47  187.116   8.4560  192.244   8.1573 -5.128662 11.74929 
1 1 1   14    7   14 o   52.068   2.2673  1205.05  104.827   0.0000   0.0000  1205.05  104.827  ?   ?    52.068   2.2673      ?      ? 
1 1 1   14    7   16 o   70.569   2.3017  2182.71  135.039  2313.13  240.329  2122.53  163.246   72.056   3.7562   69.083   2.6613 2.972916 4.603429 
1 1 1   14    7   17 o   86.327   2.5406  3351.78  164.890  3261.93  338.302  3379.78  188.839   85.477   4.4573   87.177   2.4395 -1.700005 5.081188 
1 1 1   14    7   18 o  116.885   3.1150  6049.36  278.155  6206.93  564.728  5998.89  319.613  117.704   5.4033  116.067   3.1012 1.637665 6.230054 
1 1 1   14    7   19 o   79.883   2.8309  2841.37  200.798   0.0000   0.0000  2841.37  200.798  ?   ?    79.883   2.8309      ?      ? 
1 1 1   14    7   20 o  127.472   3.4460  7291.07  334.681  7285.87  677.125  7292.75  384.996  127.102   5.9997  127.842   3.3916 -0.7395248 6.891963 
1 1 1   14    7   21 o   59.459   3.6454  1580.53  192.465  1580.53  192.465   0.0000   0.0000   59.459   3.6454  ?   ?       ?      ? 
1 1 1   14    7   22 o   86.761   4.4756  3379.30  344.791  3379.30  344.791   0.0000   0.0000   86.761   4.4756  ?   ?       ?      ? 
1 1 1   14    7   23 o  101.413   3.1217  4711.71  258.938  4406.38  459.424  4853.85  313.470   98.682   5.2431  104.144   3.3898 -5.461082 6.243488 
1 1 1   14    7   24 o   67.194   2.7216  2038.85  161.472  1889.96  235.289  2171.40  222.003   64.812   4.0885   69.575   3.5935 -4.762970 5.443241 
1 1 1   14    7   25 o   61.746   2.0960  1635.06  108.049  1914.24  194.498  1510.44  129.944   65.331   3.3528   58.161   2.5162 7.170174 4.191955 
1 1 1   14    7   26 o   18.066   2.2163  145.586   35.552   0.0000   0.0000  145.586   35.552  ?   ?    18.066   2.2163      ?      ? 
1 1 1   14    7   27 o   34.992   1.5873  553.309   48.613  496.639   72.815  598.879   65.296   33.336   2.4599   36.647   2.0066 -3.311115 3.174525 
1 1 1   14    7   28 o   25.640   1.9644  293.194   44.722  293.194   44.722   0.0000   0.0000   25.640   1.9644  ?   ?       ?      ? 
1 1 1   14    7   29 o   47.867   2.6161  1067.78  107.501  843.545  162.073  1243.93  143.647   43.110   4.2339   52.623   3.0742 -9.512993 5.232297 
1 1 1   14    7   30 o   69.487   2.0057  2168.12  123.396  2187.76  181.887  2151.38  167.960   69.749   2.9368   69.226   2.7325 0.5231552 4.011389 
1 1 1   14    7   31 o   30.003   2.4532  404.268   63.276  419.115  104.103  395.568   79.686   30.370   3.8603   29.636   3.0281 0.7344551 4.906307 
1 1 1   14    7   32 o   16.053   3.0141  103.267   42.218  185.644   77.025   67.892   50.475   19.738   4.4954   12.367   4.0164 7.371262 6.028269 
1 1 1   14    7   33 o   57.704   3.7171  1561.97  189.823  1511.55  276.863  1606.71  260.761   56.682   5.5009   58.727   5.0006 -2.044949 7.434133 
1 1 1   14    7   34 o   38.499   2.2653  666.609   77.441   0.0000   0.0000  666.609   77.441  ?   ?    38.499   2.2653      ?      ? 
1 1 1   14    7   35 o   51.759   2.0891  1210.87   91.242  1242.37  156.101  1194.52  112.452   52.079   3.3756   51.438   2.4621 0.6412086 4.178130 
1 1 1   14    7   36 o   21.053   2.0947  199.354   38.022  213.763   62.528  190.900   47.894   21.588   3.2619   20.517   2.6290 1.071671 4.189454 
1 1 1   14    7   37 o   23.713   1.4403  259.275   28.266  235.473   48.669  271.390   34.722   22.808   2.4032   24.619   1.5884 -1.811178 2.880651 
1 1 1   14    8    0 f   47.952   3.0010  1033.59  126.633   0.0000   0.0000  1033.59  126.633   47.952   3.0010   47.952   3.0010 -0.000000 0.000000 
1 1 1   14    8    1 o  144.922   3.9043  9374.47  474.635  9368.57  818.197  9377.46  582.698  144.764   6.3652  145.080   4.5233 -0.3156586 7.808676 
1 1 1   14    8    2 o  140.567   3.9047  8939.71  457.098  8460.83  787.864  9182.68  561.205  137.556   6.4504  143.577   4.4020 -6.020676 7.809308 
1 1 1   14    8    3 o  324.502   6.8520 47526.68  1973.61 48977.66  2791.29 46076.08  2790.91  329.537   9.5393  319.467   9.8386 10.06937 13.70390 
1 1 1   14    8    4 o  120.741   3.4762  6577.56  347.991  6281.00  606.505  6723.11  424.888  118.591   5.7597  122.891   3.8938 -4.299622 6.952334 
1 1 1   14    8    5 o   48.087   2.1950  1027.54   93.723   0.0000   0.0000  1027.54   93.723  ?   ?    48.087   2.1950      ?      ? 
1 1 1   14    8    6 f   27.175   1.4673  330.963   30.145  322.696   61.419  333.586   34.598   26.943   2.5672   27.406   1.4218 -0.4625092 2.934617 
1 1 1   14    8    7 o   15.575   1.2444  111.082   15.638   99.626   28.139  116.201   18.810   14.974   2.1164   16.176   1.3096 -1.201883 2.488819 
1 1 1   14    8    8 o  188.776   3.7616 16023.27  615.036 15356.99  973.472 16465.92  793.458  185.366   5.9144  192.186   4.6496 -6.819534 7.523201 
1 1 1   14    8    9 o  190.270   4.1601 16204.47  701.648 15130.61  992.610 17276.90  991.950  183.918   6.0781  196.623   5.6816 -12.70470 8.320105 
1 1 1   14    8   10 o  158.469   4.3425 11338.17  571.689 10956.71  995.299 11525.99  698.389  156.228   7.1748  160.709   4.8941 -4.480789 8.685022 
1 1 1   14    8   11 o   52.640   1.9791  1261.55   76.759  1180.00  160.455  1285.75   87.409   51.484   3.5099   53.795   1.8299 -2.310482 3.958270 
1 1 1   14    8   12 o  105.738   3.5514  5000.36  332.900  4785.36  477.352  5203.92  464.493  103.500   5.1941  107.975   4.8448 -4.474663 7.102855 
1 1 1   14    8   13 o   94.033   3.1630  3934.64  264.095   0.0000   0.0000  3934.64  264.095  ?   ?    94.033   3.1630      ?      ? 
1 1 1   14    8   14 o   99.892   3.3652  4440.96  298.488   0.0000   0.0000  4440.96  298.488  ?   ?    99.892   3.3652      ?      ? 
1 1 1   14    8   15 o  164.457   7.3086 12159.69  1067.27 12159.69  1067.27   0.0000   0.0000  164.457   7.3086  ?   ?       ?      ? 
1 1 1   14    8   16 o   60.489   2.2121  1659.99  109.266  1547.84  194.597  1711.62  132.047   58.935   3.7186   62.043   2.3969 -3.107189 4.424123 
1 1 1   14    8   17 o  149.633   4.6282 10003.86  614.924   0.0000   0.0000 10003.86  614.924  ?   ?   149.633   4.6282      ?      ? 
1 1 1   14    8   18 o  113.801   3.6918  5776.79  373.049   0.0000   0.0000  5776.79  373.049  ?   ?   113.801   3.6918      ?      ? 
1 1 1   14    8   19 o   60.167   2.2813  1629.88  112.787  1570.56  200.363  1657.40  136.461   59.310   3.8046   61.024   2.5184 -1.713909 4.562577 
1 1 1   14    8   20 o   64.201   3.7887  1843.16  215.980  1843.16  215.980   0.0000   0.0000   64.201   3.7887  ?   ?       ?      ? 
1 1 1   14    8   21 o   97.700   3.4800  4326.73  299.377  3813.96  432.453  4798.62  414.860   91.999   5.2938  103.401   4.5185 -11.40192 6.959956 
1 1 1   14    8   22 o   82.482   2.6782  3084.56  180.293  2949.36  323.303  3145.58  217.202   81.007   4.4947   83.956   2.9136 -2.948410 5.356423 
1 1 1   14    8   23 o   43.253   1.9042  875.340   66.755  731.096  116.539  945.783   81.440   40.420   3.2471   46.086   1.9901 -5.666542 3.808412 
1 1 1   14    8   24 o   69.006   2.7151  2140.33  165.956  2147.73  243.535  2133.92  226.757   69.087   3.9699   68.924   3.7051 0.1632156 5.430296 
1 1 1   14    8   25 f   80.205   2.8834  2878.14  205.345   0.0000   0.0000  2878.14  205.345  ?   ?    80.205   2.8834      ?      ? 
1 1 1   14    8   26 o   7.7062   2.0682   19.403   13.604   10.776   43.619   20.332   14.318   8.6197   3.5446   6.7927   2.1320 1.827004 4.136333 
1 1 1   14    8   27 o   32.754   2.0799  472.454   52.002  497.409  106.302  464.604   59.623   33.236   3.6020   32.273   2.0806 0.9632339 4.159781 
1 1 1   14    8   28 f   13.742   2.6037   79.454   23.461   87.527   70.707   78.455   24.870   14.226   4.7596   13.258   2.1125 0.9678459 5.207386 
1 1 1   14    8   30 o   28.102   2.4245  328.085   57.869  505.404   98.281  233.984   71.597   33.463   3.3077   22.741   3.5457 10.72191 4.848995 
1 1 1   14    8   31 o   70.702   2.5259  2314.37  151.670  2453.80  192.238  2084.48  246.846   73.821   2.9327   67.583   4.1134 6.237785 5.051847 
1 1 1   14    8   32 o   28.184   1.8796  365.233   44.664  329.563   73.980  385.692   56.027   27.015   3.0840   29.352   2.1496 -2.337334 3.759290 
1 1 1   14    8   33 o   73.464   2.0940  2435.20  136.017  2487.34  202.758  2392.53  183.409   74.124   3.0806   72.804   2.8371 1.319771 4.188007 
1 1 1   14    8   34 o   24.308   2.3326  236.751   35.516  321.223   99.153  224.318   38.040   26.251   4.2538   22.365   1.9155 3.886168 4.665157 
1 1 1   14    8   35 o   20.205   1.7045  183.505   30.191  146.386   41.222  226.455   44.341   17.986   2.5812   22.424   2.2269 -4.438717 3.409059 
1 1 1   14    8   36 o   9.8917   2.4913   37.389   26.554   50.195   45.113   30.600   32.848   10.887   3.7974   8.8961   3.2258 1.991081 4.982584 
1 1 1   14    9    0 o   44.036   2.9219  872.919  113.095   0.0000   0.0000  872.919  113.095   44.036   2.9219   44.036   2.9219 -0.000000 0.000000 
1 1 1   14    9    1 o  190.233   5.0816 16334.53  807.256 15870.95  1393.16 16568.84  990.480  187.874   8.3512  192.592   5.7919 -4.717941 10.16314 
1 1 1   14    9    2 o  183.331   5.1048 15464.42  770.181 16209.87  941.675 13958.20  1338.55  190.536   5.5660  176.127   8.5590 14.40881 10.20965 
1 1 1   14    9    3 o  155.894   3.4622 10837.95  479.252 10903.69  677.735 10772.21  677.793  156.369   4.8812  155.419   4.9114 0.9498901 6.924440 
1 1 1   14    9    4 o  144.652   4.5892  9363.54  589.377  9546.73  834.003  9180.79  833.006  146.076   6.4299  143.228   6.5499 2.847687 9.178478 
1 1 1   14    9    5 o  107.789   3.1632  5266.21  281.371  4932.46  492.151  5428.27  342.947  105.130   5.2721  110.448   3.4969 -5.317627 6.326440 
1 1 1   14    9    6 o  193.755   5.9554 16892.92  1024.46 17039.78  1441.65 16743.10  1456.07  194.630   8.3419  192.880   8.5018 1.750336 11.91087 
1 1 1   14    9    7 o   91.045   2.2156  3687.59  179.096  3740.57  253.039  3634.41  253.522   91.702   3.1076   90.389   3.1588 1.313576 4.431116 
1 1 1   14    9    8 o  261.602   5.6324 30792.98  1307.93 29898.46  1849.40 31688.05  1849.97  257.750   8.0807  265.453   7.8486 -7.703156 11.26488 
1 1 1   14    9    9 o  199.026   5.3264 17849.16  887.292 17665.54  1531.24 17941.99  1088.70  197.840   8.7165  200.211   6.1240 -2.370422 10.65275 
1 1 1   14    9   10 f   94.270   2.6377  3958.40  220.738  4053.95  311.955  3862.58  312.386   95.414   3.6821   93.127   3.7777 2.286514 5.275331 
1 1 1   14    9   11 o  159.327   3.3028 11517.24  453.037 10478.83  717.286 12206.39  584.340  153.142   5.2749  165.511   3.9761 -12.36971 6.605572 
1 1 1   14    9   12 o   80.223   2.8978  2866.98  206.244  2897.33  298.536  2839.26  285.262   80.623   4.1702   79.822   4.0247 0.8011627 5.795567 
1 1 1   14    9   13 o   51.168   3.1372  1164.85  142.537   0.0000   0.0000  1164.85  142.537  ?   ?    51.168   3.1372      ?      ? 
1 1 1   14    9   14 o   54.792   3.2408  1336.11  157.673   0.0000   0.0000  1336.11  157.673  ?   ?    54.792   3.2408      ?      ? 
1 1 1   14    9   15 o   60.874   2.2795  1691.44  113.164  1541.63  200.716  1761.26  137.018   58.813   3.8435   62.935   2.4519 -4.122173 4.558960 
1 1 1   14    9   16 o  103.108   2.9940  4829.17  232.550  4583.76  472.506  4907.61  267.145  101.204   5.2580  105.012   2.8650 -3.808495 5.987915 
1 1 1   14    9   17 o   68.650   2.3802  2123.66  132.696  2041.38  240.580  2159.63  159.083   67.631   4.0062   69.669   2.5716 -2.038513 4.760492 
1 1 1   14    9   18 o   25.786   1.9193  303.044   32.195  285.732   79.307  306.460   35.229   25.310   3.5289   26.262   1.5107 -0.9517994 3.838642 
1 1 1   14    9   19 o   22.812   2.0911  233.714   37.717  228.132   71.765  235.844   44.334   22.601   3.5760   23.023   2.1687 -0.4219055 4.182223 
1 1 1   14    9   20 o   64.758   2.6428  1887.46  150.797  1755.08  222.570  1999.80  205.026   62.611   4.0034   66.905   3.4511 -4.294346 5.285612 
1 1 1   14    9   21 o   55.903   2.4394  1402.30  120.045  1350.99  180.175  1443.27  160.980   54.953   3.6925   56.854   3.1888 -1.900761 4.878846 
1 1 1   14    9   22 o   54.108   2.3233  1392.41   98.109  1129.37  180.634  1502.47  116.846   50.148   4.0566   58.069   2.2661 -7.921402 4.646661 
1 1 1   14    9   23 o   64.021   2.4195  1902.47  123.705  1681.63  225.146  1997.96  148.056   61.125   4.1482   66.918   2.4917 -5.792606 4.839053 
1 1 1   14    9   24 f   76.751   3.9595  2652.31  269.845   0.0000   0.0000  2652.31  269.845  ?   ?    76.751   3.9595      ?      ? 
1 1 1   14    9   25 o   33.781   2.0496  508.684   61.478   0.0000   0.0000  508.684   61.478  ?   ?    33.781   2.0496      ?      ? 
1 1 1   14    9   26 o   66.816   2.7549  2027.78  162.140  1884.14  239.422  2149.46  220.363   64.534   4.1782   69.097   3.5916 -4.562561 5.509727 
1 1 1   14    9   27 o   56.235   2.5648  1421.62  127.312  1460.47  191.785  1391.01  170.228   56.880   3.7973   55.591   3.4486 1.288559 5.129533 
1 1 1   14    9   28 o   17.840   2.0343  158.565   28.124  111.433   48.139  182.988   34.653   15.422   3.5836   20.257   1.9266 -4.834264 4.068630 
1 1 1   14    9   29 o   30.467   1.9981  414.994   53.487  403.950   70.307  430.168   82.411   30.011   2.6384   30.923   3.0013 -0.9125347 3.996146 
1 1 1   14    9   30 o   54.536   2.5318  1339.63  121.832  1405.90  184.575  1288.46  162.182   55.679   3.7333   53.393   3.4208 2.286259 5.063580 
1 1 1   14    9   31 o   58.477   1.9158  1552.67   97.993  1430.68  148.494  1646.77  130.424   56.350   2.9678   60.604   2.4237 -4.253807 3.831661 
1 1 1   14    9   32 o   65.986   1.9591  1961.07  114.447  1967.38  168.536  1955.67  155.906   66.049   2.8737   65.924   2.6634 0.1244583 3.918144 
1 1 1   14    9   33 o   39.930   2.2409  714.248   68.923  744.731  138.361  704.188   79.488   40.267   3.8697   39.593   2.2610 0.6735954 4.481825 
1 1 1   14    9   34 o   56.292   1.8845  1424.13   92.773  1497.08  145.777  1374.47  120.272   57.410   2.8596   55.173   2.4550 2.237362 3.768907 
1 1 1   14    9   35 o   34.549   1.8038  546.670   51.332  523.622   90.442  557.623   62.347   33.873   3.0070   35.225   1.9934 -1.351624 3.607689 
1 1 1   14    9   36 o   29.514   1.7541  394.252   41.544  395.248   77.500  393.850   49.212   29.414   2.9673   29.614   1.8715 -0.2001896 3.508196 
1 1 1   14   10    0 f  219.108   9.4348 21608.95  1827.85   0.0000   0.0000 21608.95  1827.85  219.108   9.4348  219.108   9.4348 -0.000000 0.000000 
1 1 1   14   10    1 o   32.393   1.9149  470.893   54.378  553.626   76.589  386.792   77.219   35.293   2.4439   29.492   2.9487 5.800690 3.829862 
1 1 1   14   10    2 f  147.427   3.2690  9689.71  427.831  9441.89  604.750  9938.02  605.340  145.532   4.6798  149.321   4.5655 -3.789337 6.537973 
1 1 1   14   10    3 o  124.049   2.8171  6853.11  310.264  6971.96  438.483  6733.94  439.077  125.129   3.9465  122.968   4.0213 2.161354 5.634286 
1 1 1   14   10    4 o   89.687   2.2102  3578.15  175.983  3494.74  248.430  3662.16  249.327   88.636   3.1565   90.738   3.0945 -2.101753 4.420360 
1 1 1   14   10    5 o   48.769   1.9613  1037.23   79.357  1114.14  142.224  1002.47   95.627   50.044   3.2006   47.494   2.2676 2.550194 3.922501 
1 1 1   14   10    6 o  116.405   3.2795  5984.31  319.650  6218.40  558.328  5870.17  389.866  117.999   5.3288  114.812   3.8242 3.187355 6.558997 
1 1 1   14   10    7 o  150.741   4.7731 10196.79  638.287 10520.41  894.046  9860.37  911.557  153.221   6.5714  148.261   6.9242 4.960007 9.546105 
1 1 1   14   10    8 o  151.854   4.1095 10219.02  522.622 10033.01  637.752 10599.31  911.897  149.950   4.7898  153.759   6.6791 -3.809647 8.219086 
1 1 1   14   10    9 o  117.804   2.4865  6222.48  253.755  5970.27  401.648  6390.02  327.366  115.765   3.9074  119.843   3.0763 -4.078110 4.973057 
1 1 1   14   10   10 o   48.877   1.4287  1064.29   61.086  1046.01   94.486  1077.42   80.070   48.512   2.1935   49.243   1.8312 -0.7312584 2.857404 
1 1 1   14   10   11 o  228.134   4.8745 23358.23  987.186 23937.27  1395.41 22778.07  1396.77  230.996   6.8032  225.271   6.9829 5.724869 9.749054 
1 1 1   14   10   12 o  156.975   6.8937 11052.11  960.873 11052.11  960.873   0.0000   0.0000  156.975   6.8937  ?   ?       ?      ? 
1 1 1   14   10   13 o   38.252   2.8814  650.864   97.867   0.0000   0.0000  650.864   97.867  ?   ?    38.252   2.8814      ?      ? 
1 1 1   14   10   14 o   49.396   1.9844  1095.30   82.807  1053.05  139.306  1118.38  102.975   48.636   3.2257   50.155   2.3122 -1.518970 3.968829 
1 1 1   14   10   15 o   65.481   2.6613  1907.51  154.733   0.0000   0.0000  1907.51  154.733  ?   ?    65.481   2.6613      ?      ? 
1 1 1   14   10   16 o  113.820   3.2664  5911.91  280.462  5559.29  567.100  6026.08  322.687  111.318   5.7373  116.323   3.1241 -5.005127 6.532787 
1 1 1   14   10   17 o   40.145   1.9278  707.856   61.893  739.582  117.601  695.702   72.789   40.736   3.2513   39.554   2.0725 1.181522 3.855627 
1 1 1   14   10   18 o   76.956   2.9506  2674.04  199.666  2376.62  291.891  2935.60  273.723   72.848   4.5125   81.064   3.8027 -8.216560 5.901164 
1 1 1   14   10   19 o   57.282   3.6464  1466.90  185.467  1466.90  185.467   0.0000   0.0000   57.282   3.6464  ?   ?       ?      ? 
1 1 1   14   10   20 o   60.109   3.7216  1616.20  198.635  1616.20  198.635   0.0000   0.0000   60.109   3.7216  ?   ?       ?      ? 
1 1 1   14   10   21 o   83.634   2.6416  3119.22  181.221  3170.94  327.199  3096.34  217.654   83.990   4.3873   83.278   2.9434 0.7113800 5.283210 
1 1 1   14   10   22 o   37.816   2.0771  681.343   57.898  562.574  116.684  720.137   66.686   35.411   3.7109   40.221   1.8672 -4.809738 4.154227 
1 1 1   14   10   23 o   24.157   2.0382  260.009   43.718   0.0000   0.0000  260.009   43.718  ?   ?    24.157   2.0382      ?      ? 
1 1 1   14   10   24 o   28.358   1.6964  357.989   42.717   0.0000   0.0000  357.989   42.717  ?   ?    28.358   1.6964      ?      ? 
1 1 1   14   10   25 o   52.320   2.2300  1259.87   92.406  1155.44  172.245  1302.07  109.498   50.631   3.8313   54.010   2.2832 -3.378246 4.460010 
1 1 1   14   10   26 o   52.360   2.0114  1232.72   89.399  1244.49  111.489  1211.53  149.618   52.781   2.3789   51.940   3.2441 0.8409958 4.022881 
1 1 1   14   10   27 o   49.532   2.4746  1095.72  107.915  1175.50  165.797  1037.09  142.148   51.050   3.6576   48.014   3.3342 3.035828 4.949205 
1 1 1   14   10   28 o   48.039   2.0566  1014.38   86.296  923.084  110.666  1156.03  137.844   45.368   2.7471   50.709   3.0614 -5.341278 4.113226 
1 1 1   14   10   29 o   65.274   2.3519  1936.14  132.163  1978.53  168.639  1868.65  212.775   66.346   2.8626   64.202   3.7324 2.143539 4.703725 
1 1 1   14   10   30 o   22.445   2.3136  225.400   45.206  238.338   72.186  217.052   57.984   22.937   3.5444   21.954   2.9745 0.9832096 4.627113 
1 1 1   14   10   31 o   58.531   1.9390  1558.41   99.265  1418.89  149.781  1667.68  132.555   56.091   3.0073   60.970   2.4485 -4.879009 3.877982 
1 1 1   14   10   32 f   44.849   2.1470  870.518   69.946  979.115  155.517  842.979   78.315   46.302   3.7826   43.395   2.0324 2.906933 4.294063 
1 1 1   14   10   33 o   65.129   2.5843  1948.36  132.844  1949.46  253.795  1947.94  155.909   64.632   4.4223   65.627   2.6755 -0.9949493 5.168665 
1 1 1   14   10   34 o   6.3817   2.0895 -17.7352   22.723 -40.5495   51.679 -12.2675   25.299   7.2802   3.3715   5.4831   2.4692 1.797156 4.178999 
1 1 1   14   10   35 o   37.475   1.7830  615.445   58.137  740.759   94.480  539.083   73.753   40.414   2.6328   34.537   2.4050 5.877254 3.565931 
1 1 1   14   10   36 o   28.985   1.9874  396.080   48.030  340.485   79.961  427.460   60.074   27.192   3.3117   30.778   2.1982 -3.585770 3.974806 
1 1 1   14   11    0 o   92.848   4.4679  3861.64  366.404   0.0000   0.0000  3861.64  366.404   92.848   4.4679   92.848   4.4679 -0.000000 0.000000 
1 1 1   14   11    1 o   81.164   2.5684  3014.92  173.158  3186.11  213.887  2689.32  294.980   84.643   2.8458   77.684   4.2764 6.959457 5.136736 
1 1 1   14   11    2 o  143.842   3.1619  9229.31  403.522  9652.07  570.430  8805.85  570.904  147.155   4.3656  140.529   4.5752 6.625931 6.323843 
1 1 1   14   11    3 o  200.743   4.3104 18031.61  768.323 17946.00  1086.20 18117.34  1086.95  200.263   6.1083  201.224   6.0834 -0.9601440 8.620855 
1 1 1   14   11    4 o  111.449   3.1306  5552.57  293.576  5490.99  501.607  5584.66  362.064  110.902   5.0938  111.996   3.6408 -1.094032 6.261150 
1 1 1   14   11    5 f  229.830   5.9893 23657.62  1153.69 24312.18  2003.81 23333.05  1411.02  231.618   9.7431  228.042   6.9684 3.576401 11.97861 
1 1 1   14   11    6 o  200.113   6.2002 18080.52  1101.66 18262.29  1557.26 17898.41  1558.71  201.138   8.7193  199.087   8.8173 2.051025 12.40044 
1 1 1   14   11    7 o   75.573   2.4722  2546.34  154.308  2552.84  186.787  2532.37  273.842   75.764   2.7765   75.383   4.0911 0.3803482 4.944308 
1 1 1   14   11    8 o  149.155   4.0088  9903.86  503.849 10097.55  864.599  9804.25  620.010  150.084   6.4877  148.225   4.7108 1.859009 8.017613 
1 1 1   14   11    9 o   34.321   1.4795  524.456   45.004  548.735   62.800  498.826   64.525   35.140   2.0127   33.501   2.1691 1.638660 2.959037 
1 1 1   14   11   10 o   80.606   2.5623  2873.61  170.841  2840.40  206.348  2945.99  304.616   79.912   2.9081   81.300   4.2196 -1.388649 5.124679 
1 1 1   14   11   11 o  125.943   3.5003  7136.22  370.095  6902.92  631.546  7258.24  456.737  124.250   5.7243  127.636   4.0300 -3.385818 7.000646 
1 1 1   14   11   12 o   66.232   2.1584  1926.81  122.668  2047.73  204.069  1858.40  153.495   67.821   3.3886   64.643   2.6742 3.178162 4.316710 
1 1 1   14   11   13 o  206.643   5.4900 19296.52  948.030 19150.55  1641.70 19369.55  1161.21  205.499   8.9971  207.786   6.2937 -2.287643 10.97990 
1 1 1   14   11   14 o   91.679   2.7750  3829.66  191.028  3594.78  388.877  3904.36  219.313   89.674   4.8838   93.683   2.6364 -4.009216 5.550013 
1 1 1   14   11   15 o   15.048   2.2362   95.383   23.012  115.023   56.240   91.433   25.220   15.755   4.0100   14.342   1.9804 1.413249 4.472385 
1 1 1   14   11   16 o   31.853   2.1025  485.164   50.563  387.588   97.561  520.999   59.123   29.472   3.7280   34.233   1.9451 -4.760492 4.204909 
1 1 1   14   11   17 o  115.987   3.8682  6009.50  398.381   0.0000   0.0000  6009.50  398.381  ?   ?   115.987   3.8682      ?      ? 
1 1 1   14   11   18 o   23.696   2.5295  251.075   50.869  331.518   76.607  187.631   68.033   27.256   3.1654   20.136   3.9463 7.120178 5.058905 
1 1 1   14   11   19 o   72.334   2.7550  2335.04  176.541  2438.07  260.536  2247.57  240.053   73.793   3.9762   70.875   3.8144 2.917816 5.509995 
1 1 1   14   11   20 o   44.686   2.1945  944.612   75.566  782.618  142.891  1007.51   89.034   41.799   3.8499   47.574   2.1077 -5.774460 4.389099 
1 1 1   14   11   21 o  108.972   3.1496  5285.45  284.337  5529.71  507.303  5173.57  343.334  110.511   5.1698  107.433   3.5991 3.077774 6.299264 
1 1 1   14   11   22 o   23.123   1.4732  237.812   30.249   0.0000   0.0000  237.812   30.249  ?   ?    23.123   1.4732      ?      ? 
1 1 1   14   11   23 o   63.875   2.5086  1821.85  142.279   0.0000   0.0000  1821.85  142.279  ?   ?    63.875   2.5086      ?      ? 
1 1 1   14   11   24 o  100.920   3.6222  4664.52  322.540  4274.14  469.057  5014.69  444.236   96.718   5.4618  105.121   4.7592 -8.403198 7.244390 
1 1 1   14   11   25 f   27.171   2.5057  356.346   45.566  304.895  100.407  369.690   51.135   25.549   4.5949   28.794   2.0000 -3.244825 5.011331 
1 1 1   14   11   26 o   4.9607   1.6045  -2.6547   8.4069  -5.7644   30.823  -2.4048   8.7382   6.5133   2.8383   3.4081   1.4974 3.105186 3.209068 
1 1 1   14   11   27 o   34.963   1.9611  540.608   60.137  505.041   78.150  592.246   94.166   33.589   2.6203   36.337   2.9185 -2.748539 3.922176 
1 1 1   14   11   28 o   17.826   3.2314  147.477   49.263  147.477   49.263   0.0000   0.0000   17.826   3.2314  ?   ?       ?      ? 
1 1 1   14   11   29 o   45.791   2.0500  944.843   82.177  954.639  107.902  931.315  126.805   46.125   2.6345   45.457   3.1416 0.6680374 4.100033 
1 1 1   14   11   30 o   77.485   2.1497  2710.34  147.141  2672.95  218.595  2741.32  198.965   76.932   3.2000   78.039   2.8713 -1.106636 4.299341 
1 1 1   14   11   31 o   46.173   2.5275  1069.28   87.318  771.075  164.242  1186.77  103.095   40.892   4.5234   51.455   2.2565 -10.56329 5.054984 
1 1 1   14   11   32 o   42.300   2.1931  792.769   72.673  851.836  143.279  772.310   84.325   43.134   3.7409   41.466   2.2902 1.668518 4.386267 
1 1 1   14   11   33 o   38.514   1.8441  681.501   61.024  626.574   97.284  717.135   78.357   37.113   2.9521   39.916   2.2108 -2.802692 3.688134 
1 1 1   14   11   34 o   21.055   1.9571  194.299   30.849  214.853   65.462  188.432   34.977   21.623   3.4095   20.488   1.9227 1.135321 3.914210 
1 1 1   14   11   35 o   29.609   2.8372  464.698   50.184  340.917  120.134  490.864   55.234   26.154   5.3534   33.064   1.8813 -6.910158 5.674313 
1 1 1   14   12    0 o  125.479   4.0682  7054.94  450.941  7238.94  648.095  6882.27  627.840  127.070   5.7711  123.888   5.7354 -0.000000 0.000000 
1 1 1   14   12    1 o  147.240   3.9809  9722.51  491.497  9785.51  604.172  9599.24  845.138  148.118   4.5937  146.363   6.5030 1.755600 7.961861 
1 1 1   14   12    2 o  110.076   3.1624  5385.46  293.321  5347.26  361.135  5459.51  502.820  109.580   3.7115  110.573   5.1213 -0.9931183 6.324810 
1 1 1   14   12    3 o   81.081   2.0581  2924.95  148.134  2987.99  208.818  2861.10  210.176   81.963   2.8692   80.199   2.9514 1.763519 4.116215 
1 1 1   14   12    4 o  101.292   2.4167  4569.32  217.231  4733.53  306.480  4403.53  307.946  103.127   3.3469   99.457   3.4870 3.670288 4.833350 
1 1 1   14   12    5 f   53.959   1.6630  1294.43   79.606  1297.74  110.353  1290.84  114.948   54.033   2.3001   53.886   2.4024 0.1466217 3.325931 
1 1 1   14   12    6 o  205.608   6.3867 19126.31  1165.83 19466.39  1646.38 18784.28  1651.10  207.482   8.9364  203.734   9.1269 3.747345 12.77342 
1 1 1   14   12    7 o  167.186   5.2698 12585.67  780.213 11496.12  1100.36 13687.27  1106.44  159.812   7.7543  174.560   7.1383 -14.74832 10.53967 
1 1 1   14   12    8 o   84.146   2.9701  3142.67  221.429  2951.44  301.342  3367.09  326.460   81.378   4.1703   86.915   4.2301 -5.536713 5.940134 
1 1 1   14   12    9 o   97.436   2.3885  4230.52  206.381  4432.05  289.959  4023.59  293.812   99.798   3.2721   95.074   3.4803 4.724312 4.776974 
1 1 1   14   12   10 o  166.092   3.6648 12325.91  540.048 11714.13  761.331 12945.50  766.179  161.920   5.2953  170.263   5.0679 -8.343018 7.329587 
1 1 1   14   12   11 o  171.598   4.7016 13417.32  672.847 12613.24  1153.47 13832.04  828.385  167.303   7.7646  175.894   5.3039 -8.591217 9.403201 
1 1 1   14   12   12 o   70.151   1.9401  2188.68  120.819  2118.98  169.377  2260.88  172.390   69.013   2.7640   71.289   2.7234 -2.275566 3.880244 
1 1 1   14   12   13 o   86.372   2.5222  3215.20  186.395  2945.23  230.372  3726.95  317.181   81.327   3.1901   91.418   3.9074 -10.09046 5.044308 
1 1 1   14   12   14 o  132.003   2.9506  7779.81  345.752  7547.18  487.247  8015.75  490.706  130.007   4.2208  133.999   4.1241 -3.992416 5.901195 
1 1 1   14   12   15 o   9.4802   2.0116   40.844   11.166   9.7330   50.563   42.439   11.448   9.1866   3.8008   9.7739   1.3191 -0.5873127 4.023228 
1 1 1   14   12   16 o   99.057   2.9866  4344.96  247.503  4517.75  432.983  4261.10  301.642  100.388   4.8574   97.725   3.4762 2.663445 5.973111 
1 1 1   14   12   17 o   54.998   2.2798  1373.47  102.309  1289.61  182.734  1411.75  123.475   53.694   3.8327   56.302   2.4698 -2.608154 4.559606 
1 1 1   14   12   18 o   23.863   1.5706  252.660   32.947  259.133   50.556  247.882   43.438   24.123   2.3602   23.602   2.0727 0.5214996 3.141114 
1 1 1   14   12   19 o   64.966   2.4699  1954.50  127.869  1730.53  233.766  2050.12  152.745   62.106   4.2390   67.826   2.5362 -5.719398 4.939758 
1 1 1   14   12   20 o   90.969   2.9295  3781.09  216.318  3563.89  389.865  3877.70  260.014   88.814   4.9436   93.124   3.1445 -4.310127 5.858943 
1 1 1   14   12   21 o   75.055   3.0229  2570.83  198.748  2213.60  291.011  2883.10  272.086   69.996   4.6822   80.114   3.8248 -10.11828 6.045879 
1 1 1   14   12   22 o   63.636   2.5054  1808.03  141.570   0.0000   0.0000  1808.03  141.570  ?   ?    63.636   2.5054      ?      ? 
1 1 1   14   12   23 o   12.097   2.4306   71.900   25.580   39.999   54.917   80.739   28.908   10.971   4.1359   13.224   2.5544 -2.252734 4.861172 
1 1 1   14   12   24 o   61.643   2.4866  1812.35  120.985  1472.09  218.561  1962.67  145.272   57.014   4.3172   66.272   2.4687 -9.257462 4.973200 
1 1 1   14   12   25 o   33.395   1.3379  501.826   39.186  415.554   55.777  585.914   55.066   30.522   2.0581   36.268   1.7099 -5.746799 2.675708 
1 1 1   14   12   26 o  102.077   3.1345  4768.98  272.414  4866.06  342.276  4601.21  449.945  103.851   3.7118  100.303   5.0520 3.547470 6.268946 
1 1 1   14   12   27 o   52.172   2.4376  1224.58  112.742  1306.63  165.007  1152.74  154.403   53.804   3.4539   50.539   3.4407 3.264385 4.875163 
1 1 1   14   12   28 f   48.282   2.2208  1052.20   94.302  1244.29  135.683  872.701  131.159   52.604   2.9049   43.960   3.3601 8.643368 4.441665 
1 1 1   14   12   29 o   34.215   1.4959  523.517   45.202  597.732   65.047  454.206   62.861   36.572   2.0030   31.857   2.2222 4.715757 2.991739 
1 1 1   14   12   30 o   51.614   1.7321  1197.88   79.100  1158.71  115.710  1232.24  108.379   50.795   2.5655   52.434   2.3278 -1.639824 3.464138 
1 1 1   14   12   31 o   54.382   2.7269  1380.18  128.584  1170.96  193.789  1544.75  171.868   50.418   4.3287   58.346   3.3174 -7.928272 5.453726 
1 1 1   14   12   32 o   10.705   2.4356   51.760   26.103   44.459   42.087   56.323   33.275   10.408   3.6655   11.003   3.2083 -0.5958109 4.871255 
1 1 1   14   12   33 o   57.018   1.8935  1467.75   94.489  1498.44  147.161  1446.23  123.251   57.433   2.8857   56.602   2.4523 0.8310204 3.786926 
1 1 1   14   12   34 o   30.417   2.5505  437.474   55.567  409.058  119.565  445.302   62.756   29.410   4.5785   31.424   2.2491 -2.013792 5.101094 
1 1 1   14   12   35 o   18.799   2.9765  210.155   42.283   85.743   96.760  239.521   47.009   14.576   5.4910   23.023   2.2996 -8.446560 5.953049 
1 1 1   14   13    0 o   63.537   2.6777  1827.89  148.309  1697.66  220.775  1934.99  200.211   61.373   4.0930   65.702   3.4536 -0.000000 0.000000 
1 1 1   14   13    1 o   59.105   1.7453  1553.16   91.598  1548.88  129.356  1557.47  129.724   59.023   2.4682   59.187   2.4684 -0.1634712 3.490667 
1 1 1   14   13    2 o   49.668   1.9619  1116.96   82.159  1164.55  102.572  1031.77  137.232   51.185   2.2568   48.150   3.2098 3.035439 3.923776 
1 1 1   14   13    3 o   88.412   2.5997  3413.65  195.584  3255.99  241.479  3714.31  333.473   85.537   3.1794   91.287   4.1140 -5.750214 5.199350 
1 1 1   14   13    4 o   61.655   1.8033  1689.49   98.649  1599.14  138.044  1783.78  141.026   59.970   2.5924   63.340   2.5075 -3.370644 3.606647 
1 1 1   14   13    5 o   97.925   2.9540  4242.53  239.664  4187.63  289.812  4361.29  426.254   96.997   3.3649   98.853   4.8562 -1.855850 5.908054 
1 1 1   14   13    6 o  255.273   7.8806 29712.03  1786.17 30029.07  2522.30 29393.12  2529.76  256.686   11.066  253.860   11.223 2.825943 15.76127 
1 1 1   14   13    7 o   23.028   2.0337  227.567   38.173  256.667   71.421  215.929   45.165   24.015   3.3493   22.041   2.3077 1.974073 4.067402 
1 1 1   14   13    8 o   98.753   2.4188  4340.57  212.084  4288.62  297.906  4393.95  302.001   98.154   3.4181   99.351   3.4233 -1.197586 4.837638 
1 1 1   14   13    9 o  116.598   3.9081  6091.93  403.480  6256.70  554.966  5907.19  587.649  118.311   5.2827  114.885   5.7606 3.425346 7.816110 
1 1 1   14   13   10 o  139.193   3.8052  8685.02  446.103  8612.73  760.947  8722.87  550.654  138.581   6.1839  139.805   4.4358 -1.223831 7.610321 
1 1 1   14   13   11 o   67.466   2.0493  2003.38  109.618  2075.14  210.811  1976.78  128.331   68.249   3.4786   66.682   2.1674 1.566902 4.098601 
1 1 1   14   13   12 o  129.413   2.7394  7523.33  307.292  7210.22  485.359  7732.80  396.992  127.081   4.3013  131.745   3.3936 -4.663445 5.478821 
1 1 1   14   13   13 o   73.323   2.3687  2392.78  146.502  2385.72  180.758  2406.31  250.106   73.209   2.7807   73.438   3.8355 -0.2287216 4.737413 
1 1 1   14   13   14 o  151.921   4.7261 10332.32  637.533 10332.32  637.533   0.0000   0.0000  151.921   4.7261  ?   ?       ?      ? 
1 1 1   14   13   15 o   86.235   3.0860  3322.01  235.865  3431.54  346.274  3227.21  322.157   87.544   4.4546   84.926   4.2721 2.617516 6.172065 
1 1 1   14   13   16 o  120.906   3.4118  6616.10  311.768  6474.79  634.598  6661.06  357.943  119.666   5.9723  122.145   3.3003 -2.478722 6.823504 
1 1 1   14   13   17 o   77.839   3.0250  2720.36  208.749  2593.54  298.571  2841.64  291.971   76.035   4.4223   79.642   4.1287 -3.606575 6.050019 
1 1 1   14   13   18 o   41.742   2.0480  778.656   75.754  830.755  106.695  725.696  107.574   43.160   2.7841   40.324   3.0044 2.836163 4.096038 
1 1 1   14   13   19 o   53.960   2.1701  1292.24   93.485  1322.45  177.147  1280.57  110.058   54.316   3.6730   53.604   2.3123 0.7123795 4.340201 
1 1 1   14   13   20 o   53.458   2.2492  1301.48   94.920  1229.14  179.357  1329.63  111.871   52.307   3.8617   54.610   2.3071 -2.302780 4.498346 
1 1 1   14   13   22 o   48.643   2.1577  1120.71   84.412  905.911  147.704  1224.89  102.866   44.882   3.7063   52.405   2.2106 -7.523170 4.315472 
1 1 1   14   13   23 o   64.987   2.6435  2024.20  133.043  1642.02  247.495  2179.53  157.778   60.144   4.6344   69.830   2.5446 -9.685593 5.287005 
1 1 1   14   13   24 o   49.720   2.1548  1062.82   83.846  1207.02  167.921  1014.93   96.774   51.764   3.6534   47.676   2.2860 4.087845 4.309609 
1 1 1   14   13   25 o   28.439   1.6069  354.143   39.946  401.291   63.605  323.434   51.332   29.962   2.3907   26.917   2.1478 3.045544 3.213788 
1 1 1   14   13   26 o   79.846   2.7135  2904.90  182.223  2951.47  225.432  2817.10  309.516   81.024   3.1334   78.669   4.4309 2.355247 5.426923 
1 1 1   14   13   27 o   66.847   2.8942  2008.79  171.790  2008.79  171.790   0.0000   0.0000   66.847   2.8942  ?   ?       ?      ? 
1 1 1   14   13   28 o   44.533   2.3497  920.281   78.376  848.754  158.898  943.278   90.098   43.148   4.1474   45.919   2.2097 -2.771286 4.699339 
1 1 1   14   13   29 o   31.861   1.6068  454.151   42.471  455.951   74.871  453.298   51.571   31.858   2.6467   31.864   1.8227 -0.5361557E-02 3.213637 
1 1 1   14   13   30 o   87.838   3.2350  3774.71  223.224  3062.72  403.622  4088.45  267.929   80.630   5.6376   95.046   3.1747 -14.41632 6.470028 
1 1 1   14   13   31 o   36.518   2.4671  637.091   64.992  557.863  136.440  660.344   73.917   34.676   4.4313   38.360   2.1701 -3.683830 4.934099 
1 1 1   14   13   32 o   71.928   4.0090  2401.34  256.048   0.0000   0.0000  2401.34  256.048  ?   ?    71.928   4.0090      ?      ? 
1 1 1   14   13   33 o   46.142   2.4965  1020.48   86.464  902.401  171.895  1060.47  100.042   43.806   4.4192   48.478   2.3241 -4.671951 4.993037 
1 1 1   14   13   34 o   53.726   1.8452  1288.13   86.574  1425.27  137.885  1198.88  111.233   55.973   2.7743   51.479   2.4334 4.494427 3.690316 
1 1 1   14   14    0 o   32.818   2.7028  532.473   67.977  386.636  108.767  625.947   87.078   28.385   4.7037   37.251   2.6639 -0.000000 0.000000 
1 1 1   14   14    1 o   31.998   1.5328  455.076   43.536  439.845   61.385  470.492   61.756   31.459   2.1975   32.538   2.1375 -1.078461 3.065622 
1 1 1   14   14    2 o  159.492   3.5892 11357.26  508.247 11530.99  718.231 11183.02  719.309  160.721   5.0328  158.263   5.1186 2.458374 7.178358 
1 1 1   14   14    3 o  101.231   2.9449  4563.66  251.616  4556.64  310.762  4577.00  428.736  101.177   3.4591  101.286   4.7671 -0.1082611 5.889877 
1 1 1   14   14    4 o  230.528   7.0593 23852.14  1445.01 23852.14  1445.01   0.0000   0.0000  230.528   7.0593  ?   ?       ?      ? 
1 1 1   14   14    5 o  105.930   3.7071  5046.01  346.299  5439.11  475.909  4603.64  504.854  110.390   4.8552  101.469   5.6033 8.920898 7.414211 
1 1 1   14   14    6 o   72.113   1.9396  2314.88  124.087  2401.65  174.346  2225.81  176.648   73.487   2.6719   70.739   2.8123 2.747795 3.879191 
1 1 1   14   14    7 o  121.391   4.0885  6598.06  440.646  6687.02  621.699  6508.26  624.646  122.223   5.7285  120.560   5.8351 1.663231 8.177058 
1 1 1   14   14    8 o  116.608   3.4072  6033.84  331.644  6193.77  581.058  5956.57  403.893  117.626   5.5633  115.590   3.9351 2.036316 6.814352 
1 1 1   14   14    9 o  127.343   4.2611  7300.50  479.908  7703.52  662.703  6856.10  695.898  131.122   5.6919  123.564   6.3426 7.558250 8.522119 
1 1 1   14   14   10 o  215.808   5.6883 20869.03  1035.80 21743.77  1779.80 20421.02  1273.72  218.583   9.1700  213.033   6.7335 5.550018 11.37669 
1 1 1   14   14   11 o   55.083   1.5719  1334.40   75.743  1432.72  119.440  1268.26   97.959   56.756   2.3700   53.411   2.0655 3.345173 3.143805 
1 1 1   14   14   12 o   40.341   1.3983  712.820   49.398  786.190   77.890  663.453   63.891   42.048   2.0862   38.633   1.8625 3.415283 2.796612 
1 1 1   14   14   13 o   77.184   2.0713  2654.16  141.924  2680.12  199.257  2627.42  202.197   77.571   2.8929   76.798   2.9651 0.7727509 4.142547 
1 1 1   14   14   14 o  115.080   5.5920  5965.52  571.414  5965.52  571.414   0.0000   0.0000  115.080   5.5920  ?   ?       ?      ? 
1 1 1   14   14   15 o   45.054   1.4612  909.849   56.933  872.957   90.536  933.980   73.222   44.281   2.3026   45.827   1.7994 -1.546211 2.922303 
1 1 1   14   14   16 o   48.962   2.0323  1071.69   80.506  1075.50   95.925  1062.61  148.061   49.155   2.1978   48.769   3.4191 0.3852005 4.064516 
1 1 1   14   14   17 o   27.537   2.5926  368.848   56.595  265.936   91.929  431.655   71.817   23.955   4.4868   31.119   2.5991 -7.163763 5.185204 
1 1 1   14   14   18 o   67.340   2.4654  2081.38  133.412  1909.31  242.920  2155.70  159.643   65.167   4.1981   69.514   2.5864 -4.347595 4.930859 
1 1 1   14   14   19 o   46.054   2.1138  944.274   76.878  957.373  147.899  939.424   89.991   46.198   3.6054   45.911   2.2075 0.2878532 4.227520 
1 1 1   14   14   20 o   41.636   2.0228  772.421   74.784   0.0000   0.0000  772.421   74.784  ?   ?    41.636   2.0228      ?      ? 
1 1 1   14   14   21 o   50.778   2.3011  1203.86   89.823  1058.80  173.298  1257.15  105.033   48.467   4.0268   53.089   2.2281 -4.622364 4.602160 
1 1 1   14   14   22 f   19.119   2.3366  183.138   26.119  145.781   68.832  189.422   28.231   17.607   4.4117   20.631   1.5411 -3.023672 4.673160 
1 1 1   14   14   23 o   49.272   2.2103  1065.02   84.515  1139.81  169.165  1040.14   97.563   50.277   3.7893   48.266   2.2764 2.010372 4.420512 
1 1 1   14   14   24 o  113.344   3.3064  5759.46  309.129  6104.71  557.003  5605.79  371.613  115.250   5.4429  111.438   3.7556 3.812767 6.612823 
1 1 1   14   14   25 o   10.329   2.3512   43.244   27.894   75.030   36.387  -2.0553   43.438   12.678   3.2247   7.9800   3.4227 4.698220 4.702501 
1 1 1   14   14   26 o   37.946   2.5372  645.322   85.487  645.322   85.487   0.0000   0.0000   37.946   2.5372  ?   ?       ?      ? 
1 1 1   14   14   27 o   57.184   1.8272  1469.44   91.925  1445.14  139.148  1488.27  122.449   56.723   2.7627   57.646   2.3922 -0.9236298 3.654491 
1 1 1   14   14   28 o   71.408   2.5180  2256.95  145.159  2445.79  273.170  2182.65  171.354   73.146   4.2059   69.669   2.7699 3.476646 5.036071 
1 1 1   14   14   29 f   31.243   2.1699  437.119   60.199   0.0000   0.0000  437.119   60.199  ?   ?    31.243   2.1699      ?      ? 
1 1 1   14   14   30 o   85.764   2.8797  3362.85  199.780  3415.52  368.229  3340.88  237.826   85.646   4.8420   85.882   3.1187 -0.2356949 5.759435 
1 1 1   14   14   31 o   31.707   2.0075  459.045   53.487  465.575   66.089  446.647   91.065   32.150   2.3151   31.264   3.2803 0.8855133 4.014976 
1 1 1   14   14   32 o   33.147   2.6070  530.477   72.729  398.446  112.397  625.576   95.391   29.194   4.3359   37.101   2.8956 -7.907560 5.213906 
1 1 1   14   14   33 o   58.881   1.9893  1597.26  101.915  1459.40  156.528  1698.71  134.276   56.485   3.1209   61.278   2.4678 -4.793789 3.978674 
1 1 1   14   14   34 o   22.132   2.5307  230.445   48.104  192.537   67.200  270.283   68.891   20.007   3.9228   24.257   3.1984 -4.249666 5.061487 
1 1 1   14   15    0 o  156.474   4.9354 10991.23  682.352 11401.84  978.833 10603.05  951.720  159.340   6.9483  153.608   7.0109 -0.000000 0.000000 
1 1 1   14   15    1 o  159.016   3.4888 11294.04  492.551 11503.06  696.461 11084.90  696.683  160.497   4.8870  157.535   4.9805 2.961853 6.977698 
1 1 1   14   15    2 o   99.687   2.3859  4424.45  211.190  4403.73  298.484  4445.22  298.852   99.453   3.3800   99.922   3.3683 -0.4684448 4.771783 
1 1 1   14   15    3 o  107.140   3.3593  5315.21  292.080  5634.28  354.394  4639.52  515.728  112.473   3.5486  101.806   5.7051 10.66699 6.718631 
1 1 1   14   15    4 o  149.920   4.7329 10037.06  630.042 10037.06  630.042   0.0000   0.0000  149.920   4.7329  ?   ?       ?      ? 
1 1 1   14   15    5 o  113.494   3.1723  5669.33  305.079  5489.29  375.879  6016.90  522.255  110.976   3.8145  116.012   5.0698 -5.036743 6.344563 
1 1 1   14   15    6 o   75.940   2.6314  2604.56  163.192  2481.73  292.260  2660.21  196.716   74.561   4.4144   77.318   2.8653 -2.756546 5.262784 
1 1 1   14   15    7 o   69.300   1.9630  2136.70  120.785  2114.79  169.642  2159.23  172.015   68.940   2.7713   69.660   2.7810 -0.7200546 3.926026 
1 1 1   14   15    8 o  124.891   5.9620  6999.70  661.166   0.0000   0.0000  6999.70  661.166  ?   ?   124.891   5.9620      ?      ? 
1 1 1   14   15    9 f  119.002   3.9376  6319.12  416.075   0.0000   0.0000  6319.12  416.075  ?   ?   119.002   3.9376      ?      ? 
1 1 1   14   15   10 f  145.917   4.1473  9594.83  501.711  9643.40  610.061  9493.35  881.873  146.809   4.6799  145.025   6.8482 1.784607 8.294553 
1 1 1   14   15   11 o   74.080   2.3384  2411.75  148.992  2583.98  246.806  2313.00  186.889   76.097   3.6526   72.062   2.9207 4.035217 4.676753 
1 1 1   14   15   12 o  116.192   2.4667  6004.80  249.636  6128.20  395.166  5922.85  322.030  117.126   3.7996  115.258   3.1466 1.868027 4.933382 
1 1 1   14   15   13 o   85.308   2.6428  3287.94  189.563  3364.24  234.735  3144.89  321.410   86.846   3.0440   83.770   4.3210 3.076790 5.285554 
1 1 1   14   15   14 o   96.078   2.9666  4133.11  233.228  4144.25  421.474  4128.20  280.005   96.000   4.9444   96.156   3.2795 -0.1566010 5.933155 
1 1 1   14   15   15 o   15.345   2.1810  104.810   29.717  104.810   29.717   0.0000   0.0000   15.345   2.1810  ?   ?       ?      ? 
1 1 1   14   15   16 o   41.562   1.7622  767.864   61.354  763.765   75.108  776.086  106.367   41.423   2.0420   41.702   2.8725 -0.2797852 3.524387 
1 1 1   14   15   17 o  122.669   3.8267  7046.23  379.605  6258.37  675.891  7409.26  458.802  116.916   6.5105  128.421   4.0235 -11.50438 7.653467 
1 1 1   14   15   18 o   66.081   2.5104  2029.08  132.263  1792.36  241.290  2130.76  158.137   63.069   4.3086   69.093   2.5776 -6.023808 5.020782 
1 1 1   14   15   19 o   36.580   1.9769  596.150   64.213   0.0000   0.0000  596.150   64.213  ?   ?    36.580   1.9769      ?      ? 
1 1 1   14   15   20 o   50.910   2.2961  1156.43  103.797   0.0000   0.0000  1156.43  103.797  ?   ?    50.910   2.2961      ?      ? 
1 1 1   14   15   21 o   45.506   2.2266  974.578   75.800  842.193  151.432  1018.84   87.558   43.212   3.9467   47.801   2.0629 -4.588600 4.453266 
1 1 1   14   15   22 o   13.920   2.5783   95.820   19.495   55.407   78.309   98.490   20.128   12.964   4.9263   14.875   1.5239 -1.911707 5.156638 
1 1 1   14   15   23 o   50.078   2.3540  1157.30   88.726  1071.62  179.000  1185.21  102.159   48.640   4.1445   51.517   2.2333 -2.876892 4.707956 
1 1 1   14   15   24 o   20.900   2.8015  211.064   37.151  186.356   92.725  215.789   40.548   19.810   5.2040   21.990   2.0767 -2.179338 5.603029 
1 1 1   14   15   25 o  124.195   6.2201  7231.46  685.946  7231.46  685.946   0.0000   0.0000  124.195   6.2201  ?   ?       ?      ? 
1 1 1   14   15   26 o   65.143   2.2817  1880.16  122.583  2005.49  221.518  1824.83  147.171   66.502   3.7514   63.785   2.5985 2.717281 4.563439 
1 1 1   14   15   27 o   27.615   2.1583  305.654   37.523  401.172  103.718  291.269   40.249   29.683   3.9351   25.547   1.7743 4.135818 4.316655 
1 1 1   14   15   28 o   20.129   2.0800  172.471   34.486  210.097   64.160  157.185   40.896   21.542   3.3543   18.717   2.4607 2.825058 4.160099 
1 1 1   14   15   29 o   49.684   2.2301  1078.51   84.784  1196.39  174.534  1042.11   96.998   51.165   3.8417   48.203   2.2662 2.962494 4.460293 
1 1 1   14   15   30 o   57.499   1.8762  1483.44   95.105  1576.78  145.010  1412.98  125.985   59.032   2.7664   55.966   2.5352 3.065941 3.752362 
1 1 1   14   15   31 o   44.645   1.7758  885.580   69.427  988.633  109.613  816.541   89.717   46.737   2.6413   42.553   2.3744 4.184238 3.551671 
1 1 1   14   15   32 o   26.898   2.2682  317.085   40.033  353.666  100.958  310.260   43.608   27.503   4.1341   26.293   1.8678 1.209730 4.536443 
1 1 1   14   15   33 o   24.930   2.6026  281.775   55.779  314.147   93.047  263.616   69.690   25.912   4.0440   23.948   3.2773 1.964401 5.205299 
1 1 1   14   16    0 o  136.065   4.5055  8339.62  540.314  7921.86  777.243  8730.32  751.639  132.669   6.6357  139.462   6.0962 -0.000000 0.000000 
1 1 1   14   16    1 o  142.833   3.2424  9113.76  411.139  9323.09  581.342  8904.30  581.535  144.484   4.5314  141.181   4.6389 3.302338 6.484780 
1 1 1   14   16    2 o   86.725   2.8230  3392.80  200.977  3457.51  243.113  3253.12  357.181   88.125   3.1069   85.325   4.7144 2.799347 5.646095 
1 1 1   14   16    3 o  141.434   3.9511  8859.64  467.105  8663.61  568.471  9267.10  819.568  139.260   4.5972  143.607   6.4272 -4.346313 7.902152 
1 1 1   14   16    4 o   14.039   1.9223   91.324   23.227  109.926   32.010   70.635   33.757   15.723   2.2928   12.355   3.0861 3.368053 3.844629 
1 1 1   14   16    5 o  134.753   3.5834  7903.82  410.837  7395.58  505.542  8892.29  705.023  128.675   4.4246  140.831   5.6379 -12.15614 7.166850 
1 1 1   14   16    6 o  109.049   3.1209  5296.51  287.012  5260.24  353.746  5366.37  490.989  108.611   3.6680  109.488   5.0504 -0.8762131 6.241827 
1 1 1   14   16    7 o  111.988   3.1621  5521.99  301.668  5903.15  511.073  5318.18  373.717  114.811   5.0132  109.166   3.8554 5.644188 6.324265 
1 1 1   14   16    8 o   19.772   1.5488  162.575   25.729  209.287   46.325  141.738   30.940   21.689   2.4055   17.855   1.9515 3.833616 3.097543 
1 1 1   14   16    9 o   94.927   3.4614  4038.00  291.709  3943.62  412.149  4132.73  412.931   93.806   4.9481   96.048   4.8418 -2.241913 6.922891 
1 1 1   14   16   10 o   65.872   2.5995  2010.98  138.553  1752.65  245.777  2131.32  167.749   62.568   4.4239   69.175   2.7310 -6.607635 5.198978 
1 1 1   14   16   11 o   11.416   2.2599   55.406   22.600   46.608   27.288   74.617   40.323   10.109   2.8933   12.723   3.4723 -2.614833 4.519735 
1 1 1   14   16   12 o   27.349   1.9623  329.637   47.359  299.626   62.864  369.025   72.018   25.928   2.7305   28.771   2.8191 -2.842758 3.924671 
1 1 1   14   16   13 o   47.333   2.2169  1069.91   73.294  887.129  159.168  1119.10   82.569   44.507   4.0275   50.160   1.8539 -5.652538 4.433716 
1 1 1   14   16   14 o   15.392   1.5831  106.092   21.478  119.871   30.211   92.009   30.541   16.411   2.0731   14.372   2.3932 2.039089 3.166281 
1 1 1   14   16   15 o   47.559   2.3244  1007.89   98.160  1007.89   98.160   0.0000   0.0000   47.559   2.3244  ?   ?       ?      ? 
1 1 1   14   16   16 o   51.649   1.6027  1189.00   73.465  1140.89  103.449  1237.95  104.348   50.591   2.3029   52.706   2.2297 -2.114666 3.205391 
1 1 1   14   16   17 o   38.391   1.5170  666.788   50.849  587.128   76.295  730.453   68.207   36.281   2.3683   40.502   1.8966 -4.220402 3.034082 
1 1 1   14   16   18 o   51.906   2.2620  1201.70  104.257   0.0000   0.0000  1201.70  104.257  ?   ?    51.906   2.2620      ?      ? 
1 1 1   14   16   19 o   73.466   2.6167  2465.75  154.145  2335.35  283.980  2520.21  183.536   71.857   4.4507   75.074   2.7532 -3.216797 5.233478 
1 1 1   14   16   20 f   56.383   2.5471  1542.70  109.749  1199.63  205.672  1679.28  129.768   51.445   4.5024   61.322   2.3832 -9.876484 5.094281 
1 1 1   14   16   21 o   49.646   2.2594  1099.35   86.990  1121.07  172.262  1091.92  100.784   49.841   3.8924   49.451   2.2953 0.3896980 4.518755 
1 1 1   14   16   22 o   32.447   2.5436  467.386   71.235  504.621  117.054  445.484   89.773   33.409   3.9459   31.486   3.2110 1.922680 5.087296 
1 1 1   14   16   23 o   19.722   2.7047  159.800   34.274  209.921   90.079  151.316   37.062   21.040   4.9111   18.405   2.2678 2.634590 5.409428 
1 1 1   14   16   24 o   37.424   2.8834  629.192   95.815  629.192   95.815   0.0000   0.0000   37.424   2.8834  ?   ?       ?      ? 
1 1 1   14   16   25 o   63.600   1.8753  1804.02  105.581  1978.80  156.595  1658.35  142.962   66.406   2.6557   60.794   2.6484 5.612511 3.750559 
1 1 1   14   16   26 o   25.908   1.4338  308.554   31.920  257.746   49.252  345.351   41.915   23.991   2.3121   27.825   1.6965 -3.834732 2.867687 
1 1 1   14   16   27 o   75.193   2.6654  2623.03  162.532  2438.84  291.704  2705.95  195.729   72.853   4.5093   77.533   2.8431 -4.679153 5.330722 
1 1 1   14   16   28 o   33.970   2.1351  531.638   56.835  499.125  108.279  544.003   66.772   33.094   3.6848   34.846   2.1580 -1.752495 4.270183 
1 1 1   14   16   29 o   48.813   2.2980  1057.11   86.904  1140.42  174.336  1029.57  100.247   49.781   3.9440   47.844   2.3597 1.936775 4.596035 
1 1 1   14   16   30 o   44.138   1.8083  885.300   69.461  857.528  108.646  904.500   90.335   43.464   2.8151   44.811   2.2703 -1.346546 3.616518 
1 1 1   14   16   31 o   51.893   1.9100  1234.72   86.239  1148.77  133.281  1296.62  113.108   50.197   2.9902   53.588   2.3770 -3.391190 3.819923 
1 1 1   14   16   32 o   33.803   1.9378  516.943   56.060  510.327   70.309  528.490   92.889   33.609   2.3559   33.996   3.0772 -0.3860931 3.875506 
1 1 1   14   17    0 o   79.743   3.0279  2851.07  212.457  2928.02  313.296  2785.56  289.082   80.720   4.4010   78.766   4.1598 -0.000000 0.000000 
1 1 1   14   17    1 o   43.314   2.3565  893.523   79.594  970.431   94.936  711.566  146.025   46.710   2.2889   39.917   4.1199 6.793072 4.713023 
1 1 1   14   17    2 o  112.063   3.2502  5576.17  302.892  5502.34  367.548  5732.45  534.710  111.056   3.7272  113.070   5.3258 -2.013947 6.500493 
1 1 1   14   17    3 o   26.701   1.6289  320.293   38.208  363.808   53.119  273.643   54.999   28.604   2.0914   24.799   2.4977 3.804718 3.257710 
1 1 1   14   17    4 f  104.397   2.5513  4861.81  236.472  4755.20  333.552  4969.55  335.299  103.243   3.6385  105.552   3.5775 -2.309685 5.102647 
1 1 1   14   17    5 o   98.967   2.4432  4369.33  214.624  4482.47  302.673  4254.90  304.382  100.263   3.3997   97.671   3.5097 2.592140 4.886311 
1 1 1   14   17    6 o  139.528   4.4521  8776.99  551.420  8509.94  777.863  9046.76  781.802  137.367   6.3773  141.689   6.2140 -4.322113 8.904150 
1 1 1   14   17    7 o   55.928   2.0503  1363.13   97.942  1288.40  121.316  1503.00  165.975   53.798   2.5396   58.059   3.2195 -4.260742 4.100592 
1 1 1   14   17    8 o   53.094   2.3212  1260.29  109.203  1307.09  151.521  1209.70  157.527   54.132   3.1523   52.056   3.4080 2.076210 4.642383 
1 1 1   14   17    9 o   84.992   2.2274  3222.97  168.076  3147.94  236.336  3299.75  239.078   83.989   3.1690   85.995   3.1310 -2.006599 4.454847 
1 1 1   14   17   10 o  116.478   3.4036  6030.43  331.104  6292.21  581.403  5904.78  402.804  118.100   5.5442  114.856   3.9496 3.243843 6.807202 
1 1 1   14   17   11 o   89.714   3.3214  3633.18  263.187  3379.95  383.343  3858.97  361.979   86.677   4.9808   92.751   4.3952 -6.073730 6.642772 
1 1 1   14   17   13 f   24.145   1.8585  259.904   37.363  259.752   45.526  260.219   65.394   24.153   2.1228   24.137   3.0511 0.1567459E-01 3.716938 
1 1 1   14   17   14 o   51.291   2.0311  1151.13   87.631  1103.38  106.869  1249.14  153.098   49.745   2.4194   52.837   3.2632 -3.091579 4.062298 
1 1 1   14   17   15 o  123.819   2.9079  6904.35  319.375  6618.06  454.922  7182.59  448.477  121.240   4.2258  126.398   3.9959 -5.158241 5.815879 
1 1 1   14   17   16 o   31.424   1.3008  443.213   35.954  378.664   51.358  505.252   50.350   29.155   1.9839   33.693   1.6829 -4.538528 2.601545 
1 1 1   14   17   17 o   57.793   2.1772  1558.72  103.879  1311.03  175.602  1692.06  128.840   54.009   3.6617   61.578   2.3564 -7.568733 4.354333 
1 1 1   14   17   18 o   69.191   2.5760  2205.64  142.373  2027.37  261.776  2280.52  169.661   66.957   4.4030   71.426   2.6751 -4.469307 5.151962 
1 1 1   14   17   19 o  115.194   3.5983  6190.27  336.435  5694.30  600.786  6416.85  406.078  111.091   6.0905  119.298   3.8335 -8.206535 7.196535 
1 1 1   14   17   20 o   13.559   2.6053   80.781   16.426   67.597   80.066   81.360   16.783   13.596   5.0197   13.523   1.3977 0.7343292E-01 5.210637 
1 1 1   14   17   21 o   53.677   2.6071  1286.94  123.305  1401.42  189.019  1202.13  162.688   55.703   3.8216   51.651   3.5472 4.051315 5.214155 
1 1 1   14   17   22 o   82.389   3.1243  3065.62  227.815  3421.09  336.342  2764.28  309.667   86.798   4.3640   77.979   4.4723 8.819412 6.248688 
1 1 1   14   17   23 o   51.003   4.0173  1181.58  181.933  1181.58  181.933   0.0000   0.0000   51.003   4.0173  ?   ?       ?      ? 
1 1 1   14   17   24 o   29.383   2.3013  366.646   48.678  429.690  110.644  351.514   54.206   30.728   4.0551   28.037   2.1773 2.691238 4.602689 
1 1 1   14   17   25 o   33.473   1.7125  504.576   49.626  490.954   78.956  513.471   63.805   33.062   2.6895   33.885   2.1206 -0.8236618 3.424968 
1 1 1   14   17   26 o   44.851   2.0198  877.164   72.155  970.335  139.622  843.215   84.281   46.297   3.3964   43.404   2.1868 2.893353 4.039500 
1 1 1   14   17   27 o   28.059   2.2741  374.087   49.068  319.980   93.645  394.564   57.609   26.444   3.9882   29.675   2.1863 -3.231028 4.548154 
1 1 1   14   17   28 o   34.449   1.6761  537.190   48.284  522.386   83.094  544.736   59.327   34.014   2.7512   34.885   1.9153 -0.8704948 3.352235 
1 1 1   14   17   29 o   9.1244   2.1054   35.928   19.133   33.314   24.170   40.316   31.315   8.6591   2.7760   9.5897   3.1660 -0.9305849 4.210701 
1 1 1   14   17   30 o   66.367   2.0475  2011.07  119.546  1934.86  179.641  2071.65  160.158   65.116   3.1070   67.619   2.6674 -2.503624 4.094921 
1 1 1   14   17   31 o   19.811   2.0675  176.467   34.879  170.539   43.250  187.494   58.986   19.409   2.5095   20.213   3.2865 -0.8032856 4.135062 
1 1 1   14   17   32 o   31.244   2.1877  449.299   60.391  491.488   84.536  405.330   86.303   32.807   2.9019   29.681   3.2746 3.126326 4.375430 
1 1 1   14   18    0 o   66.213   4.1347  1976.01  240.919  1976.01  240.919   0.0000   0.0000   66.213   4.1347   66.213   4.1347 -0.000000 0.000000 
1 1 1   14   18    1 f   63.820   2.6247  1911.41  133.712  2052.80  161.110  1598.47  239.690   67.895   2.6724   59.745   4.5182 8.150261 5.249367 
1 1 1   14   18    2 o  100.805   2.4580  4535.37  220.009  4509.12  310.966  4561.68  311.314  100.512   3.4843  101.099   3.4679 -0.5865326 4.915935 
1 1 1   14   18    3 o   85.533   2.2719  3263.72  172.495  3168.99  243.605  3358.97  244.285   84.283   3.2551   86.783   3.1701 -2.500305 4.543729 
1 1 1   14   18    4 o  190.245   5.1788 16555.63  824.453 16254.53  1418.25 16709.32  1013.25  188.110   8.4909  192.380   5.9316 -4.270187 10.35757 
1 1 1   14   18    5 o   62.050   2.6105  1709.52  143.193  1604.70  191.788  1841.56  215.246   59.925   3.6044   64.175   3.7773 -4.250061 5.221060 
1 1 1   14   18    6 o   33.889   1.6266  513.620   48.333  414.685   67.465  617.941   69.277   30.513   2.4901   37.265   2.0936 -6.752180 3.253264 
1 1 1   14   18    7 o   54.847   2.0800  1319.57   97.396  1265.01  120.877  1420.54  164.445   53.288   2.5547   56.406   3.2833 -3.118282 4.160090 
1 1 1   14   18    8 o   58.408   2.1876  1528.06  107.909  1541.23  133.721  1503.48  182.711   58.817   2.5604   57.999   3.5478 0.8175011 4.375243 
1 1 1   14   18    9 o   51.979   1.7401  1204.42   80.106  1096.39  112.489  1315.56  114.101   49.606   2.5538   54.352   2.3642 -4.746178 3.480182 
1 1 1   14   18   10 o  103.476   3.1164  4735.43  269.314  4601.05  327.048  5018.52  474.678  101.414   3.6319  105.537   5.0653 -4.123352 6.232813 
1 1 1   14   18   11 o   18.272   2.6961  148.594   41.528  189.973   67.702  123.632   52.583   20.250   3.9067   16.294   3.7167 3.956381 5.392262 
1 1 1   14   18   12 o   57.749   2.1765  1462.70  105.302  1408.82  128.015  1575.42  185.176   56.197   2.5655   59.302   3.5166 -3.105503 4.352974 
1 1 1   14   18   13 o   26.392   1.7809  327.232   39.332  250.374   62.540  377.524   50.590   23.666   2.9761   29.117   1.9567 -5.451052 3.561733 
1 1 1   14   18   14 o  104.120   3.6263  4866.38  335.264  4866.38  335.264   0.0000   0.0000  104.120   3.6263  ?   ?       ?      ? 
1 1 1   14   18   15 o   56.219   1.7618  1417.90   87.496  1278.75  125.440  1549.75  122.104   53.501   2.6405   58.938   2.3332 -5.437073 3.523683 
1 1 1   14   18   16 o   84.726   2.7312  3360.54  190.447  2861.23  324.811  3622.13  235.100   79.492   4.6017   89.959   2.9432 -10.46716 5.462467 
1 1 1   14   18   17 o   48.870   1.6054  1066.59   69.599  1090.88   97.057  1040.88   99.859   49.450   2.2104   48.290   2.3289 1.159401 3.210850 
1 1 1   14   18   18 o   28.471   1.4382  367.563   35.474  330.105   54.969  394.295   46.437   27.191   2.2767   29.751   1.7578 -2.559963 2.876331 
1 1 1   14   18   19 o   25.641   1.9259  267.530   41.784  203.888   50.762  401.253   73.581   21.345   2.6783   29.936   2.7681 -8.590958 3.851712 
1 1 1   14   18   20 o   62.227   2.7239  1732.22  149.484  1897.68  228.158  1607.78  197.869   64.772   3.9670   59.683   3.7337 5.089436 5.447752 
1 1 1   14   18   21 o   30.236   2.6083  399.831   67.868  464.118  113.760  364.306   84.566   32.021   4.0011   28.451   3.3474 3.569294 5.216689 
1 1 1   14   18   22 o   49.188   2.4634  1052.38  105.512  1327.93  170.444  881.182  134.349   54.199   3.5416   44.176   3.4250 10.02287 4.926842 
1 1 1   14   18   23 f   29.481   1.4895  369.147   36.798  446.871   66.096  334.236   44.297   31.593   2.3561   27.369   1.8228 4.224087 2.978919 
1 1 1   14   18   24 o   33.176   1.7049  496.576   49.574  470.442   75.296  516.571   65.862   32.373   2.6195   33.980   2.1829 -1.607105 3.409767 
1 1 1   14   18   25 o   95.175   3.5414  4107.48  299.279   0.0000   0.0000  4107.48  299.279  ?   ?    95.175   3.5414      ?      ? 
1 1 1   14   18   26 o   20.721   1.8127  194.338   32.717  149.061   45.561  242.542   47.011   18.185   2.8216   23.258   2.2764 -5.072760 3.625375 
1 1 1   14   18   27 o   15.444   1.4971  106.713   20.258  108.293   31.399  105.586   26.514   15.530   2.2771   15.358   1.9443 0.1718426 2.994217 
1 1 1   14   18   28 o   23.006   1.6582  237.284   33.720  207.657   46.031  271.596   49.536   21.454   2.4163   24.558   2.2716 -3.104342 3.316443 
1 1 1   14   18   29 o   44.265   1.8716  904.831   71.592  794.522  110.643  984.279   93.899   41.782   2.9823   46.748   2.2621 -4.966518 3.743175 
1 1 1   14   18   30 o   22.172   3.0768  225.676   53.779  258.117  102.788  213.449   63.105   22.778   5.1969   21.565   3.2955 1.212828 6.153682 
1 1 1   14   18   31 o   34.461   1.9418  544.767   57.055  556.467   71.848  524.794   93.874   35.091   2.3059   33.831   3.1250 1.260643 3.883639 
1 1 1   14   19    0 o   7.7955   4.4685   34.413   49.069   34.413   49.069   0.0000   0.0000   7.7955   4.4685   7.7955   4.4685 -0.000000 0.000000 
1 1 1   14   19    1 o   77.856   2.6599  2727.89  170.387  2666.21  302.964  2756.43  206.064   77.098   4.4255   78.614   2.9520 -1.516617 5.319716 
1 1 1   14   19    2 o  147.373   3.3533  9758.03  438.736  9563.89  620.509  9952.11  620.424  145.890   4.7900  148.857   4.6939 -2.966949 6.706510 
1 1 1   14   19    3 o  202.869   6.4848 19093.01  1167.72 19397.85  1639.02 18778.77  1664.08  204.656   9.0193  201.082   9.3200 3.574036 12.96964 
1 1 1   14   19    4 o   60.099   2.1664  1601.16  111.252  1650.06  185.663  1573.77  138.962   60.771   3.4407   59.427   2.6335 1.343895 4.332805 
1 1 1   14   19    5 f   80.948   2.1414  2924.07  153.890  2979.63  217.386  2868.26  217.882   81.723   2.9957   80.173   3.0606 1.550446 4.282714 
1 1 1   14   19    6 o   72.961   2.0140  2375.42  130.342  2246.52  184.006  2505.23  184.657   70.965   2.9201   74.957   2.7744 -3.992264 4.027952 
1 1 1   14   19    7 o  112.235   2.6584  5639.14  264.906  5553.35  374.478  5725.08  374.790  111.373   3.7867  113.096   3.7321 -1.722481 5.316737 
1 1 1   14   19    8 o   70.591   2.3647  2194.71  142.087  2114.88  175.866  2344.78  241.117   68.836   2.8773   72.347   3.7534 -3.511154 4.729323 
1 1 1   14   19    9 o   36.502   1.9039  596.478   58.806  601.047   73.020  588.045   99.201   36.730   2.2389   36.274   3.0799 0.4559441 3.807714 
1 1 1   14   19   11 o   78.901   2.4971  2699.70  166.691  2508.47  203.517  3089.45  290.546   74.891   3.0605   82.911   3.9466 -8.019989 4.994167 
1 1 1   14   19   12 o  111.785   3.4755  5756.65  317.768  5405.38  563.830  5920.16  384.681  108.784   5.8371  114.786   3.7742 -6.001694 6.951006 
1 1 1   14   19   13 o   52.190   3.8030  1224.95  176.237  1224.95  176.237   0.0000   0.0000   52.190   3.8030  ?   ?       ?      ? 
1 1 1   14   19   14 o   75.111   2.8670  2540.75  190.790  2508.18  260.571  2578.39  280.125   74.627   3.9323   75.596   4.1732 -0.9694824 5.733979 
1 1 1   14   19   15 o   75.344   2.4702  2594.97  155.505  2411.43  264.703  2691.70  192.161   73.114   4.0773   77.573   2.7898 -4.458549 4.940361 
1 1 1   14   19   16 o   40.373   1.8904  694.679   64.774  620.886   78.986  846.229  113.193   37.285   2.3858   43.462   2.9331 -6.177021 3.780888 
1 1 1   14   19   17 o   61.532   2.1572  1626.40  113.212  1459.78  138.999  1954.77  195.126   57.108   2.7411   65.957   3.3317 -8.849113 4.314422 
1 1 1   14   19   18 o   25.535   1.9266  274.866   41.834  236.946   51.001  352.843   73.135   23.019   2.4952   28.052   2.9362 -5.032551 3.853196 
1 1 1   14   19   19 f   14.075   2.3329  102.654   30.363  138.161   37.697   37.076   51.230   17.580   2.4149   10.570   3.9923 7.010073 4.665847 
1 1 1   14   19   20 o   67.189   2.2922  1890.49  125.039  2385.79  240.368  1706.74  146.407   72.659   3.7257   61.719   2.6715 10.93993 4.584495 
1 1 1   14   19   21 o   30.362   2.5033  398.162   63.461  472.121  114.399  365.284   76.273   32.232   3.9972   28.493   3.0147 3.738386 5.006613 
1 1 1   14   19   22 o   27.787   1.7273  338.313   41.427  377.671   68.495  315.611   52.020   29.010   2.6590   26.564   2.2054 2.446253 3.454580 
1 1 1   14   19   23 o   31.833   3.0535  590.756   52.233  321.966  131.166  641.414   56.943   25.745   5.8682   37.921   1.6911 -12.17538 6.107043 
1 1 1   14   19   24 o   8.4742   2.4718   12.189   26.991   9.6151   53.657   13.061   31.229   9.3330   3.8928   7.6155   3.0472 1.717515 4.943589 
1 1 1   14   19   25 o   67.311   2.4182  2071.66  139.363  2116.00  176.446  1998.12  227.228   68.483   2.9016   66.139   3.8692 2.344368 4.836315 
1 1 1   14   19   26 o   43.181   1.8458  863.196   68.664  714.544  104.650  975.572   90.989   39.734   2.9661   46.629   2.1976 -6.894341 3.691518 
1 1 1   14   19   27 f   22.068   1.9998  218.972   37.925  228.967   62.559  213.165   47.688   22.406   3.1444   21.729   2.4716 0.6764565 3.999509 
1 1 1   14   19   28 f   23.865   1.8049  253.097   34.412  267.683   65.545  247.547   40.433   24.241   3.0451   23.489   1.9385 0.7516346 3.609793 
1 1 1   14   19   29 o   10.027   2.6177   32.813   32.849   1.2242   47.635   61.456   45.359   8.3966   3.5923   11.658   3.8085 -3.261220 5.235376 
1 1 1   14   19   30 o   33.535   2.2075  513.110   65.471  453.416   89.634  581.382   95.858   31.423   3.2125   35.647   3.0284 -4.224842 4.414932 
1 1 1   14   20    0 o  102.340   3.6267  4726.96  327.041  4621.38  474.003  4822.87  451.806  101.185   5.3091  103.495   4.9421 -0.000000 0.000000 
1 1 1   14   20    1 o   71.921   2.0146  2310.23  128.449  2159.98  181.611  2460.63  181.699   69.567   2.9400   74.275   2.7550 -4.707718 4.029144 
1 1 1   14   20    2 o   44.906   2.3843  898.443   95.070   0.0000   0.0000  898.443   95.070  ?   ?    44.906   2.3843      ?      ? 
1 1 1   14   20    3 o   56.727   2.5603  1434.70  128.964   0.0000   0.0000  1434.70  128.964  ?   ?    56.727   2.5603      ?      ? 
1 1 1   14   20    4 o   51.969   1.7666  1204.25   81.483  1157.12  114.867  1251.99  115.606   50.942   2.5394   52.996   2.4567 -2.054428 3.533263 
1 1 1   14   20    5 o   37.405   1.5425  622.923   50.969  620.003   68.617  626.517   76.130   37.314   2.0710   37.497   2.2865 -0.1832237 3.084994 
1 1 1   14   20    6 o   68.219   1.9619  2077.94  118.833  2048.53  168.106  2107.31  168.005   67.733   2.7951   68.704   2.7539 -0.9706955 3.923857 
1 1 1   14   20    7 o   70.941   1.9844  2247.84  124.990  2220.04  176.993  2275.50  176.533   70.501   2.8273   71.382   2.7852 -0.8814774 3.968751 
1 1 1   14   20    8 o   14.378   1.7112   86.313   20.513   58.606   25.528  136.809   34.462   11.236   2.6087   17.520   2.2152 -6.284183 3.422391 
1 1 1   14   20    9 o   46.963   3.7037  990.297  154.445  990.297  154.445   0.0000   0.0000   46.963   3.7037  ?   ?       ?      ? 
1 1 1   14   20   10 o   62.788   3.8179  1772.56  212.858  1772.56  212.858   0.0000   0.0000   62.788   3.8179  ?   ?       ?      ? 
1 1 1   14   20   11 o   48.765   1.9487  1063.70   82.279  1066.09  105.365  1059.97  131.718   48.872   2.4280   48.657   3.0487 0.2151108 3.897397 
1 1 1   14   20   12 o   36.488   1.9438  589.483   59.646  577.594   73.066  613.232  103.265   35.981   2.2870   36.994   3.1436 -1.013348 3.887500 
1 1 1   14   20   13 o   35.791   3.1881  574.291  101.317   0.0000   0.0000  574.291  101.317  ?   ?    35.791   3.1881      ?      ? 
1 1 1   14   20   14 o   49.440   3.1431  1096.39  137.984  1096.39  137.984   0.0000   0.0000   49.440   3.1431  ?   ?       ?      ? 
1 1 1   14   20   15 o  111.156   3.2375  5511.69  304.586  5292.81  374.400  5940.07  523.774  108.294   3.8935  114.018   5.1735 -5.723434 6.474945 
1 1 1   14   20   16 o   86.440   3.1605  3354.36  242.584  3354.36  242.584   0.0000   0.0000   86.440   3.1605  ?   ?       ?      ? 
1 1 1   14   20   17 o   65.921   2.3130  1939.65  128.952  1907.46  159.120  2001.23  220.108   65.253   2.7462   66.589   3.7226 -1.336121 4.625948 
1 1 1   14   20   18 o   52.549   1.6771  1226.23   77.995  1361.87  115.581  1112.83  105.684   55.202   2.3580   49.896   2.3854 5.305828 3.354174 
1 1 1   14   20   19 o   42.250   1.6375  800.312   61.221  771.868   89.393  825.438   84.017   41.526   2.4244   42.973   2.2018 -1.447510 3.275001 
1 1 1   14   20   20 o   36.607   1.8571  587.653   59.113  539.281   75.098  666.443   95.844   34.697   2.4375   38.517   2.8024 -3.819607 3.714135 
1 1 1   14   20   21 o   14.391   2.8303   79.748   23.718  107.243   86.113   77.491   24.672   15.616   5.2525   13.166   2.1104 2.449957 5.660588 
1 1 1   14   20   22 o   60.633   2.5213  1690.78  119.445  1614.39  229.484  1719.16  139.888   59.372   4.3530   61.894   2.5453 -2.522297 5.042517 
1 1 1   14   20   23 o   34.533   2.2653  534.192   69.461   0.0000   0.0000  534.192   69.461  ?   ?    34.533   2.2653      ?      ? 
1 1 1   14   20   24 o   64.982   2.2886  1870.73  127.771  1754.68  159.456  2078.91  213.566   62.365   2.8795   67.600   3.5580 -5.235256 4.577175 
1 1 1   14   20   25 o   12.062   2.3578   54.494   21.670   97.033   50.568   44.926   23.984   14.303   3.8822   9.8215   2.6769 4.481996 4.715653 
1 1 1   14   20   26 o   37.041   1.6232  618.739   53.305  656.260   75.264  580.975   75.507   38.186   2.2197   35.896   2.3690 2.290718 3.246402 
1 1 1   14   20   27 o   20.123   3.0340  206.845   42.492  165.537   98.527  216.284   47.098   18.354   5.5634   21.892   2.4229 -3.537235 6.068058 
1 1 1   14   20   28 o   40.669   2.7524  791.128   94.613  683.073  152.851  858.245  120.465   38.029   4.5265   43.310   3.1325 -5.280918 5.504728 
1 1 1   14   20   29 o   7.6104   2.3453  -7.8672   29.941   6.3720   44.146 -19.9972   40.745   8.3273   3.5058   6.8936   3.1162 1.433723 4.690609 
1 1 1   14   21    0 o   40.312   2.5527  757.407   86.926  661.318  133.430  828.262  114.578   37.831   4.0935   42.794   3.0509 -0.000000 0.000000 
1 1 1   14   21    1 o   72.070   2.3604  2272.35  145.542  2523.58  245.920  2136.92  180.559   74.996   3.6929   69.145   2.9409 5.851250 4.720843 
1 1 1   14   21    2 o   56.367   1.8132  1417.91   90.751  1412.06  128.435  1423.75  128.248   56.250   2.5714   56.484   2.5570 -0.2339745 3.626387 
1 1 1   14   21    3 o   46.300   2.1795  944.029   82.511  997.257  151.239  921.472   98.454   47.150   3.6124   45.450   2.4396 1.699474 4.359023 
1 1 1   14   21    4 o   47.603   2.2305  1021.64   85.824  995.882  157.328  1032.55  102.402   47.092   3.7625   48.114   2.3969 -1.021500 4.461095 
1 1 1   14   21    5 o   56.420   1.8052  1421.84   90.370  1364.28  128.181  1478.72  127.427   55.277   2.6115   57.563   2.4931 -2.286251 3.610469 
1 1 1   14   21    6 o   45.614   1.6830  928.801   68.122  903.036   97.101  953.773   95.594   44.986   2.4309   46.242   2.3281 -1.256172 3.365934 
1 1 1   14   21    7 o   49.830   1.7248  1108.14   76.290  1146.89  108.471  1070.22  107.319   50.695   2.4097   48.965   2.4683 1.729973 3.449520 
1 1 1   14   21    8 o   66.930   2.7306  2002.33  162.278  2002.33  162.278   0.0000   0.0000   66.930   2.7306  ?   ?       ?      ? 
1 1 1   14   21    9 o   88.058   4.0117  3783.74  284.314  2049.38  408.107  5419.30  396.312   66.476   6.9139  109.639   4.0709 -43.16279 8.023335 
1 1 1   14   21   10 o   14.803   2.0419   98.747   22.203   97.739   25.199  102.245   46.946   14.812   1.9160   14.794   3.6065 0.1801777E-01 4.083893 
1 1 1   14   21   11 o   73.742   2.4408  2367.61  152.313  2209.04  186.143  2688.90  264.960   70.229   2.9850   77.255   3.8625 -7.025665 4.881525 
1 1 1   14   21   12 o   56.795   2.4710  1448.03  124.195  1290.09  171.887  1620.54  179.645   53.535   3.6160   60.055   3.3688 -6.520233 4.942084 
1 1 1   14   21   13 o   29.467   2.1659  395.263   55.533  425.448   73.436  354.944   84.872   30.835   2.6821   28.098   3.4017 2.737003 4.331866 
1 1 1   14   21   14 o   51.127   2.6007  1186.36  116.981  1102.30  173.748  1256.06  158.214   49.398   3.9612   52.856   3.3710 -3.458229 5.201453 
1 1 1   14   21   15 o   22.072   2.7405  218.229   53.712  218.229   53.712   0.0000   0.0000   22.072   2.7405  ?   ?       ?      ? 
1 1 1   14   21   16 o   17.450   2.2376  131.338   31.768  117.908   38.043  162.277   57.742   16.230   2.6398   18.670   3.6137 -2.439829 4.475234 
1 1 1   14   21   17 o   15.978   1.7500  122.637   22.166   97.955   37.620  135.761   27.433   14.505   3.0192   17.451   1.7704 -2.946307 3.499932 
1 1 1   14   21   18 f   10.800   2.2187   60.051   24.442   79.515   27.786  -6.5149   51.385   13.113   2.4772   8.4872   3.6817 4.625936 4.437443 
1 1 1   14   21   19 o   52.363   2.0324  1181.46   91.615  1038.78  113.865  1443.41  154.279   48.112   2.6653   56.615   3.0690 -8.502941 4.064814 
1 1 1   14   21   20 o   31.878   1.7984  455.376   49.932  457.988   78.749  453.621   64.572   31.923   2.7781   31.833   2.2844 0.9018707E-01 3.596758 
1 1 1   14   21   21 o   54.737   1.8034  1371.67   85.852  1119.42  126.035  1590.03  117.264   49.875   2.8459   59.599   2.2159 -9.724304 3.606863 
1 1 1   14   21   22 o  102.701   5.6437  4952.85  514.666   0.0000   0.0000  4952.85  514.666  ?   ?   102.701   5.6437      ?      ? 
1 1 1   14   21   23 o   27.269   2.4545  315.567   49.326  379.862  109.065  299.035   55.305   28.734   4.2747   25.804   2.4138 2.930283 4.909069 
1 1 1   14   21   24 o   38.199   1.8741  658.471   61.592  658.870  100.289  658.229   78.043   38.130   2.9621   38.267   2.2968 -0.1366043 3.748256 
1 1 1   14   21   25 o   38.182   2.2928  636.805   67.141  726.925  138.435  609.086   76.774   39.609   3.9361   36.754   2.3525 2.855133 4.585529 
1 1 1   14   21   26 o   15.936   2.3551  135.905   28.041   84.189   57.566  151.994   32.108   13.471   4.2806   18.402   1.9650 -4.930864 4.710116 
1 1 1   14   21   27 o   30.570   2.1669  418.786   57.700  318.590   76.530  550.765   87.833   26.353   3.2705   34.787   2.8435 -8.433516 4.333817 
1 1 1   14   21   28 o   19.609   2.6035  183.480   43.670   97.757   59.501  283.568   64.293   14.292   4.3214   24.926   2.9049 -10.63386 5.207048 
1 1 1   14   22    0 o   61.896   3.7029  1729.51  201.845   0.0000   0.0000  1729.51  201.845   61.896   3.7029   61.896   3.7029 -0.000000 0.000000 
1 1 1   14   22    1 o   57.609   2.1516  1463.86  105.812  1409.04  131.430  1564.84  178.385   56.159   2.6357   59.059   3.4016 -2.900188 4.303229 
1 1 1   14   22    2 o   18.652   1.7738  156.518   29.131  136.007   41.776  175.932   40.642   17.445   2.6969   19.858   2.3049 -2.413582 3.547669 
1 1 1   14   22    3 o   38.809   1.6643  673.329   57.043  762.136   81.399  587.628   79.963   41.339   2.2176   36.278   2.4823 5.060600 3.328578 
1 1 1   14   22    4 o   79.242   2.6249  2761.37  173.121  3001.80  308.870  2651.23  209.044   81.541   4.2659   76.943   3.0597 4.598267 5.249786 
1 1 1   14   22    5 o   24.782   2.1619  254.060   42.652  323.453   85.001  230.709   49.308   26.832   3.5677   22.732   2.4428 4.099619 4.323863 
1 1 1   14   22    6 o   41.105   1.9567  705.743   68.256  598.129   82.935  931.654  120.164   36.592   2.5525   45.619   2.9665 -9.027317 3.913492 
1 1 1   14   22    7 o   62.071   2.6689  1722.29  147.099  1722.29  147.099   0.0000   0.0000   62.071   2.6689  ?   ?       ?      ? 
1 1 1   14   22    8 o   55.121   2.2251  1394.70  101.839  1267.05  174.378  1460.77  125.457   53.058   3.7013   57.185   2.4707 -4.127708 4.450215 
1 1 1   14   22    9 o   81.267   2.5840  2926.40  178.208  2818.55  219.796  3133.33  304.453   79.269   3.1227   83.264   4.1179 -3.995262 5.168022 
1 1 1   14   22   10 o   50.055   1.9722  1112.36   85.517  1080.22  108.814  1164.28  138.298   49.160   2.4928   50.951   3.0569 -1.790615 3.944443 
1 1 1   14   22   11 o   39.126   2.2268  688.507   76.999  704.261  104.688  669.940  113.648   39.637   2.9745   38.614   3.3146 1.022594 4.453543 
1 1 1   14   22   12 o   51.386   2.0654  1155.65   88.221  1106.79  106.332  1263.58  158.035   49.765   2.4063   53.008   3.3576 -3.243401 4.130853 
1 1 1   14   22   13 o   47.335   2.1076  1014.38   83.373  1033.00  102.486  977.932  143.360   48.071   2.4010   46.600   3.4646 1.471058 4.215296 
1 1 1   14   22   14 o   42.510   2.1613  845.394   75.862  918.547   94.152  710.007  128.086   45.339   2.3387   39.682   3.6352 5.657661 4.322519 
1 1 1   14   22   15 o   38.419   2.4405  677.935   76.336  633.150  136.454  698.336   92.095   37.355   4.1139   39.484   2.6269 -2.128319 4.881009 
1 1 1   14   22   16 o   49.499   3.2008  1104.03  140.683  1104.03  140.683   0.0000   0.0000   49.499   3.2008  ?   ?       ?      ? 
1 1 1   14   22   17 o   68.643   2.3246  2098.54  134.621  2039.51  165.252  2215.01  232.119   67.389   2.7617   69.896   3.7400 -2.507385 4.649135 
1 1 1   14   22   18 o   26.468   1.8617  298.022   38.702  280.850   44.648  349.918   77.619   25.073   2.0054   27.863   3.1373 -2.789549 3.723471 
1 1 1   14   22   19 o   12.787   1.9123   73.411   19.348   71.622   22.640   78.254   37.260   12.659   2.0142   12.915   3.2513 -0.2566166 3.824653 
1 1 1   14   22   20 o   5.7910   1.5409   9.7128   10.995   17.091   16.274   3.5157   14.914   6.5423   2.2809   5.0398   2.0726 1.502536 3.081851 
1 1 1   14   22   21 o   41.424   2.0876  827.310   70.857  608.299  115.599  959.117   89.679   36.578   3.5592   46.270   2.1828 -9.692272 4.175176 
1 1 1   14   22   22 o   28.395   2.5577  375.266   52.020  354.172  112.586  380.991   58.656   27.649   4.5858   29.140   2.2670 -1.490175 5.115500 
1 1 1   14   22   23 o   36.662   1.7409  595.667   56.179  710.794   85.791  509.237   74.334   39.718   2.4326   33.606   2.4911 6.111687 3.481793 
1 1 1   14   22   24 o   31.049   1.3883  432.744   38.230  434.311   52.877  431.028   55.339   31.116   1.9138   30.982   2.0116 0.1344299 2.776506 
1 1 1   14   22   25 o   20.617   2.1636  185.323   37.270  275.797   60.568  130.189   47.282   24.649   2.7673   16.584   3.3265 8.064587 4.327103 
1 1 1   14   22   26 o   29.685   2.1515  397.037   56.321  353.090   74.631  455.176   85.840   27.809   3.0224   31.562   3.0629 -3.753366 4.303095 
1 1 1   14   22   27 o   12.835   2.4554   69.276   25.594   59.032   29.382  101.497   52.108   11.169   2.9272   14.501   3.9430 -3.332035 4.910803 
1 1 1   14   23    0 o   33.998   2.4446  535.920   70.915  500.345  106.343  564.409   95.164   32.826   3.7784   35.169   3.1030 -0.000000 0.000000 
1 1 1   14   23    1 o   51.789   2.1085  1195.54   92.689  1181.45  114.974  1221.70  156.656   51.421   2.5181   52.156   3.3826 -0.7350693 4.216999 
1 1 1   14   23    2 f   56.252   2.1622  1392.08  103.865  1327.15  128.842  1512.59  175.527   54.477   2.6635   58.026   3.4067 -3.549091 4.324347 
1 1 1   14   23    3 o   54.992   1.8104  1352.63   88.339  1303.73  125.484  1400.67  124.385   53.998   2.6171   55.986   2.5021 -1.988537 3.620752 
1 1 1   14   23    4 o   69.264   1.9956  2148.28  122.713  2123.71  174.582  2172.28  172.522   68.866   2.8550   69.662   2.7891 -0.7965393 3.991258 
1 1 1   14   23    5 o   56.852   2.1709  1462.12  105.045  1495.54  131.922  1404.22  173.645   57.834   2.5689   55.871   3.5002 1.962582 4.341740 
1 1 1   14   23    6 o   10.394   4.1622   24.432   58.320   24.432   58.320   0.0000   0.0000   10.394   4.1622  ?   ?       ?      ? 
1 1 1   14   23    7 o   32.691   2.1788  478.241   55.960  481.839  108.309  476.930   65.360   32.697   3.7306   32.685   2.2520 0.1147461E-01 4.357602 
1 1 1   14   23    8 o   88.974   2.7432  3492.53  207.096  3312.26  254.641  3844.73  355.919   85.847   3.3405   92.101   4.3521 -6.253433 5.486379 
1 1 1   14   23    9 o  101.968   3.6064  4771.67  323.735  4043.50  454.830  5519.37  460.891   93.838   5.4587  110.098   4.7145 -16.26070 7.212711 
1 1 1   14   23   10 o   25.508   2.2965  284.696   51.099  253.213   65.235  334.688   82.203   23.747   3.0938   27.270   3.3949 -3.523056 4.593098 
1 1 1   14   23   11 o   58.860   2.1333  1478.91  105.967  1328.95  128.432  1798.69  187.549   54.485   2.6547   63.235   3.3402 -8.750175 4.266634 
1 1 1   14   23   12 o   68.306   2.3688  2067.82  137.240  1995.40  169.221  2206.99  234.583   66.711   2.8568   69.902   3.7794 -3.191040 4.737595 
1 1 1   14   23   13 o   35.917   1.9963  563.732   61.287  526.209   75.851  634.295  104.016   34.283   2.4917   37.551   3.1196 -3.267662 3.992565 
1 1 1   14   23   14 o   37.396   1.7159  625.356   55.266  622.582   70.048  629.930   89.946   37.325   2.1135   37.467   2.7036 -0.1420059 3.431718 
1 1 1   14   23   15 o   32.822   2.2354  516.724   59.475  578.865   73.603  399.803  100.960   35.964   2.3048   29.680   3.8309 6.283922 4.470767 
1 1 1   14   23   16 o   63.440   4.2052  1835.44  236.881  1835.44  236.881   0.0000   0.0000   63.440   4.2052  ?   ?       ?      ? 
1 1 1   14   23   17 o   66.854   2.7019  2028.88  160.260  1956.92  221.296  2108.24  232.394   65.619   3.7981   68.089   3.8438 -2.470787 5.403709 
1 1 1   14   23   18 o   27.089   1.4806  331.934   34.512  312.352   55.280  344.441   44.180   26.400   2.3581   27.778   1.7911 -1.377768 2.961258 
1 1 1   14   23   19 o   16.066   1.9113  123.610   24.588  102.522   41.829  134.744   30.393   14.772   3.2749   17.360   1.9718 -2.587383 3.822660 
1 1 1   14   23   20 f   9.7722   2.2124   40.750   20.876   36.644   25.724   48.669   35.726   9.0665   2.8594   10.478   3.3768 -1.411394 4.424809 
1 1 1   14   23   21 o   9.7474   2.8539   9.6752   30.429   45.269   77.340   3.1565   33.098   12.300   4.8355   7.1944   3.0326 5.105949 5.707817 
1 1 1   14   23   22 o   20.869   2.5343  156.400   31.812  279.089   94.425  140.691   33.788   24.047   4.5896   17.690   2.1510 6.357370 5.068650 
1 1 1   14   23   23 o   24.492   1.7888  274.739   35.096  262.262   64.841  279.909   41.738   23.998   3.0430   24.986   1.8813 -0.9887276 3.577535 
1 1 1   14   23   24 o   38.946   1.5486  680.450   53.106  662.100   70.279  704.875   81.081   38.368   2.0628   39.524   2.3103 -1.155411 3.097254 
1 1 1   14   23   25 o   45.319   2.1715  946.015   84.943  972.058  109.087  905.903  135.382   46.282   2.6545   44.355   3.4374 1.926765 4.343029 
1 1 1   14   23   26 o   22.425   2.7911  237.291   53.695  244.843   82.870  231.826   70.494   22.470   4.3102   22.379   3.5475 0.9106255E-01 5.582289 
1 1 1   14   24    0 o   68.611   2.8668  2135.24  172.819  2035.69  249.074  2227.66  239.986   66.993   4.2256   70.229   3.8754 -0.000000 0.000000 
1 1 1   14   24    1 o   57.102   1.8342  1459.23   92.892  1544.34  131.709  1374.99  131.031   58.771   2.5239   55.433   2.6621 3.337902 3.668348 
1 1 1   14   24    2 o   40.604   1.6804  738.277   60.363  665.185   85.292  811.623   85.441   38.574   2.4902   42.635   2.2569 -4.061169 3.360776 
1 1 1   14   24    3 o  117.402   3.4672  6261.22  342.165  6208.09  420.534  6365.27  588.555  117.168   4.0421  117.636   5.6346 -0.4680710 6.934457 
1 1 1   14   24    4 o   23.478   2.3577  246.295   49.151  246.295   49.151   0.0000   0.0000   23.478   2.3577  ?   ?       ?      ? 
1 1 1   14   24    5 o   6.7752   2.0433   0.4224   21.313   8.7694   26.095 -16.3044   36.940   6.8364   2.7677   6.7141   3.0067 0.1223497 4.086643 
1 1 1   14   24    6 o   21.800   2.0962  187.073   36.653  278.075   73.630  157.092   42.262   24.862   3.3353   18.738   2.5400 6.123602 4.192338 
1 1 1   14   24    7 o   77.142   3.1850  2738.93  215.053  2280.49  309.898  3164.76  298.676   70.654   4.9397   83.630   4.0221 -12.97608 6.370042 
1 1 1   14   24    8 o   63.312   3.8456  1810.73  216.187   0.0000   0.0000  1810.73  216.187  ?   ?    63.312   3.8456      ?      ? 
1 1 1   14   24    9 o   16.249   2.5184  112.154   31.667   99.976   36.470  149.469   63.838   14.680   2.9007   17.818   4.1176 -3.137699 5.036747 
1 1 1   14   24   10 o   82.244   2.7158  3010.74  186.925  2910.83  227.303  3219.45  328.533   80.424   3.1830   84.065   4.4013 -3.641037 5.431644 
1 1 1   14   24   11 o   39.890   2.0376  704.622   69.066  680.494   85.356  750.374  117.538   38.979   2.4662   40.801   3.2443 -1.822407 4.075212 
1 1 1   14   24   12 o   65.810   2.3720  1949.63  130.310  1938.67  159.076  1971.99  227.198   65.715   2.7262   65.905   3.8824 -0.1899033 4.743934 
1 1 1   14   24   13 o   40.497   2.0456  723.364   70.613  689.539   87.389  786.997  119.860   39.222   2.5092   41.772   3.2315 -2.550014 4.091277 
1 1 1   14   24   14 o   52.833   2.5706  1251.98  120.592  1251.98  120.592   0.0000   0.0000   52.833   2.5706  ?   ?       ?      ? 
1 1 1   14   24   15 o   7.8313   2.5174   26.810   19.866   26.810   19.866   0.0000   0.0000   7.8313   2.5174  ?   ?       ?      ? 
1 1 1   14   24   16 o   42.031   2.1715  821.064   75.595  871.454   93.355  725.098  128.833   44.093   2.3844   39.970   3.6300 4.122616 4.343080 
1 1 1   14   24   17 f   13.498   5.0726   65.743   82.480   65.743   82.480   0.0000   0.0000   13.498   5.0726  ?   ?       ?      ? 
1 1 1   14   24   18 o   35.626   2.0002  568.875   63.071  617.211   93.882  529.114   85.147   36.992   2.8582   34.261   2.7989 2.730537 4.000379 
1 1 1   14   24   19 o   61.738   1.8959  1719.33  103.861  1681.89  148.569  1755.12  145.250   61.059   2.7403   62.416   2.6208 -1.357410 3.791786 
1 1 1   14   24   20 o   16.561   1.6884  132.543   22.389  102.261   36.644  150.582   28.282   14.777   2.8963   18.346   1.7361 -3.569121 3.376780 
1 1 1   14   24   21 o   36.363   1.6302  608.162   51.430  519.583   77.756  677.052   68.572   33.891   2.5838   38.835   1.9886 -4.943203 3.260423 
1 1 1   14   24   22 o   39.827   1.6669  716.507   58.851  756.245   82.692  675.723   83.774   40.970   2.2731   38.685   2.4388 2.285114 3.333871 
1 1 1   14   24   23 o   63.057   2.3526  1806.87  127.526  1750.47  160.324  1904.03  210.420   61.977   2.9133   64.137   3.6948 -2.160168 4.705230 
1 1 1   14   24   24 o   17.433   2.2526  145.645   25.562  147.700   28.116  135.851   61.381   18.150   1.7446   16.716   4.1537 1.434275 4.505190 
1 1 1   14   25    0 o   28.082   2.5722  371.101   60.713  355.040   89.014  385.073   83.023   27.379   3.8879   28.786   3.3688 -0.000000 0.000000 
1 1 1   14   25    1 o   53.099   1.7696  1265.95   83.109  1344.35  115.112  1180.58  120.116   54.844   2.3638   51.354   2.6342 3.490288 3.539234 
1 1 1   14   25    2 o   74.806   2.4977  2472.89  157.687  2370.05  193.065  2678.95  273.297   72.672   2.9919   76.939   4.0004 -4.267502 4.995464 
1 1 1   14   25    3 o   22.734   2.1181  230.729   39.908  228.490   48.329  235.528   70.756   22.606   2.4077   22.863   3.4853 -0.2573147 4.236109 
1 1 1   14   25    4 o   30.902   1.9257  430.341   46.558  433.071   54.373  422.839   90.140   31.156   1.9654   30.649   3.3122 0.5072975 3.851436 
1 1 1   14   25    5 o   54.324   2.6661  1339.00  127.958  1188.83  181.115  1488.66  180.806   51.215   3.9826   57.433   3.5454 -6.217640 5.332104 
1 1 1   14   25    6 o   26.014   2.4647  293.143   55.767  238.328   71.063  381.015   89.975   22.977   3.4831   29.051   3.4880 -6.074247 4.929343 
1 1 1   14   25    7 o   29.575   2.4356  399.703   62.262  417.960   80.529  372.570   98.171   30.488   2.9746   28.662   3.8574 1.826090 4.871119 
1 1 1   14   25    8 o   56.976   2.5802  1488.00  128.547  1218.60  184.325  1743.09  179.363   51.777   4.0092   62.174   3.2489 -10.39692 5.160334 
1 1 1   14   25    9 o   11.224   3.1670   31.204   46.938   30.229   73.772   31.867   60.842   11.580   4.6657   10.868   4.2836 0.7121964 6.333937 
1 1 1   14   25   10 o   40.705   2.2037  761.394   73.788  788.504   89.886  705.371  129.214   41.958   2.4127   39.453   3.6884 2.504196 4.407417 
1 1 1   14   25   11 o   41.899   1.8560  798.598   66.377  830.346   84.074  746.063  108.149   43.086   2.1976   40.713   2.9916 2.373623 3.712029 
1 1 1   14   25   12 o   22.618   2.4515  247.835   44.300  277.002   55.436  196.301   73.689   24.852   2.5122   20.385   4.2105 4.466776 4.902971 
1 1 1   14   25   13 o   57.180   2.5094  1466.94  127.409  1466.94  127.409   0.0000   0.0000   57.180   2.5094  ?   ?       ?      ? 
1 1 1   14   25   14 o   38.299   2.4236  657.791   82.420  657.791   82.420   0.0000   0.0000   38.299   2.4236  ?   ?       ?      ? 
1 1 1   14   25   15 o   23.652   1.7738  250.578   37.045  289.086   53.858  216.001   51.035   25.384   2.3894   21.919   2.6222 3.465433 3.547556 
1 1 1   14   25   16 o   13.313   2.6776   84.244   32.304   90.313   39.426   71.845   56.352   13.849   3.2602   12.777   4.2485 1.072309 5.355213 
1 1 1   14   25   17 o   25.394   2.4751  308.241   51.930  350.819   67.799  247.812   80.772   27.888   2.7379   22.900   4.1240 4.988848 4.950101 
1 1 1   14   25   19 o   66.192   1.9736  1990.58  115.831  1898.76  165.391  2078.97  162.274   64.645   2.8813   67.739   2.6979 -3.093819 3.947237 
1 1 1   14   25   20 o   36.240   1.6977  592.794   54.596  572.703   77.525  612.562   76.900   35.618   2.4512   36.862   2.3494 -1.243370 3.395359 
1 1 1   14   25   21 o   48.037   1.7765  1050.24   75.219  914.446  107.059  1182.63  105.706   44.888   2.6860   51.187   2.3257 -6.299114 3.552985 
1 1 1   14   25   22 o   50.022   1.9640  1124.34   87.233  1124.34   87.233   0.0000   0.0000   50.022   1.9640  ?   ?       ?      ? 
1 1 1   14   25   23 o   27.057   2.8634  333.974   68.792  333.974   68.792   0.0000   0.0000   27.057   2.8634  ?   ?       ?      ? 
1 1 1   14   26    0 o   33.893   3.5178  530.788  103.256  530.788  103.256   0.0000   0.0000   33.893   3.5178   33.893   3.5178 -0.000000 0.000000 
1 1 1   14   26    1 o   18.600   2.4344  162.674   36.521  169.009   44.491  149.588   63.947   19.414   2.5809   17.787   4.1284 1.627506 4.868793 
1 1 1   14   26    2 o   26.646   1.6986  318.314   40.065  349.523   57.012  287.861   56.316   27.947   2.2974   25.344   2.5025 2.603363 3.397146 
1 1 1   14   26    3 o   19.362   1.6644  177.331   27.015  215.406   35.663  126.065   41.382   21.971   1.8280   16.753   2.7819 5.218361 3.328712 
1 1 1   14   26    4 o   48.452   2.5642  1062.98  110.291  1030.99  155.146  1095.66  156.819   47.706   3.6626   49.199   3.5897 -1.492718 5.128377 
1 1 1   14   26    5 o   33.577   2.4217  506.441   71.722  484.670   95.271  534.920  108.963   32.774   3.2737   34.380   3.5694 -1.605125 4.843312 
1 1 1   14   26    6 f   18.305   2.6016  145.238   35.461  137.116   40.178  173.858   75.422   17.485   2.5879   19.125   4.5139 -1.640467 5.203145 
1 1 1   14   26    7 o   45.731   2.1070  899.982   80.732  824.690   97.340  1065.90  144.501   42.883   2.5564   48.578   3.3500 -5.695583 4.213960 
1 1 1   14   26    8 o   43.036   2.1520  812.532   77.671  770.711   94.273  900.915  137.049   41.449   2.5615   44.623   3.4588 -3.174862 4.304021 
1 1 1   14   26    9 o   48.933   2.2502  1083.30   91.505  1087.98  111.516  1073.63  160.098   49.239   2.5506   48.627   3.7079 0.6126366 4.500410 
1 1 1   14   26   10 o   44.315   2.3833  891.134   92.174  903.336  120.307  873.791  143.426   44.764   3.0268   43.866   3.6822 0.8975525 4.766573 
1 1 1   14   26   11 o   32.057   4.0553  469.068  115.434  469.068  115.434   0.0000   0.0000   32.057   4.0553  ?   ?       ?      ? 
1 1 1   14   26   12 o   51.838   2.5923  1207.45  119.322  1207.45  119.322   0.0000   0.0000   51.838   2.5923  ?   ?       ?      ? 
1 1 1   14   26   13 o   35.072   2.2337  577.937   64.184  619.150   78.809  496.748  110.612   37.141   2.3896   33.002   3.7746 4.139111 4.467447 
1 1 1   14   26   14 o   46.410   2.0850  961.988   78.799  945.712   93.933  1000.65  144.767   45.909   2.3043   46.910   3.4755 -1.000488 4.170001 
1 1 1   14   26   15 o   52.759   2.5256  1267.82  118.098  1166.22  163.066  1379.90  171.268   50.515   3.6354   55.003   3.5068 -4.487911 5.051116 
1 1 1   14   26   16 o   16.207   2.7181  120.097   37.541  102.529   47.014  151.009   62.362   14.670   3.6291   17.745   4.0475 -3.074592 5.436254 
1 1 1   14   26   17 o   44.043   1.8964  892.014   70.536  925.301   88.192  832.918  117.508   45.347   2.1903   42.739   3.0964 2.607239 3.792751 
1 1 1   14   26   18 o   48.497   2.2177  1083.16   89.245  1103.46  109.108  1042.12  155.132   49.430   2.4859   47.563   3.6732 1.867474 4.435338 
1 1 1   14   26   20 o   31.294   1.7060  439.698   47.212  389.914   64.104  498.712   69.795   29.360   2.4589   33.228   2.3656 -3.867348 3.412068 
1 1 1   14   26   21 o   25.354   1.9515  288.988   43.935  288.988   43.935   0.0000   0.0000   25.354   1.9515  ?   ?       ?      ? 
1 1 1   14   27    0 o   8.9352   3.1929   47.057   23.128   47.057   23.128   0.0000   0.0000   8.9352   3.1929   8.9352   3.1929 -0.000000 0.000000 
1 1 1   14   27    1 o   33.964   2.3772  521.682   71.680  517.825  101.980  525.449  100.773   33.834   3.3945   34.094   3.3288 -0.2603264 4.754321 
1 1 1   14   27    2 o   52.334   2.1438  1197.37   92.109  1140.81  109.745  1332.17  169.422   50.442   2.4503   54.227   3.5186 -3.784973 4.287699 
1 1 1   14   27    3 o   25.274   3.9628  290.992   88.933   0.0000   0.0000  290.992   88.933  ?   ?    25.274   3.9628      ?      ? 
1 1 1   14   27    4 o   69.789   2.9548  2236.07  180.659  1805.78  252.613  2686.54  258.467   62.705   4.5370   76.872   3.7866 -14.16758 5.909543 
1 1 1   14   27    5 o   38.928   1.6758  665.241   56.411  621.802   71.083  739.139   92.713   37.280   2.1474   40.577   2.5732 -3.297462 3.351529 
1 1 1   14   27    6 o   19.304   2.6804  162.297   40.695  149.460   47.473  197.867   79.025   18.216   2.9351   20.393   4.4860 -2.177608 5.360857 
1 1 1   14   27    7 o   22.542   2.6068  232.771   45.142  230.570   52.912  238.658   86.537   22.654   2.6303   22.430   4.5014 0.2243710 5.213594 
1 1 1   14   27    8 o   58.594   2.2535  1508.95  109.063  1439.19  130.652  1669.29  198.074   56.596   2.5998   60.592   3.6815 -3.996170 4.506940 
1 1 1   14   27    9 o   37.116   1.7482  621.047   55.715  628.525   70.602  608.704   90.709   37.469   2.1221   36.764   2.7787 0.7047768 3.496351 
1 1 1   14   27   10 o   57.341   2.6789  1480.10  136.396  1480.10  136.396   0.0000   0.0000   57.341   2.6789  ?   ?       ?      ? 
1 1 1   14   27   11 o   9.8915   4.2653  -2.9118   68.147  -2.9118   68.147   0.0000   0.0000   9.8915   4.2653  ?   ?       ?      ? 
1 1 1   14   27   12 o   34.176   2.3572  495.422   69.065  389.121   85.481  695.283  117.210   29.262   3.2899   39.091   3.3768 -9.828791 4.714452 
1 1 1   14   27   13 f   27.025   2.8544  357.605   62.985  415.413   81.920  274.025   98.503   30.248   3.0501   23.803   4.8257 6.444916 5.708768 
1 1 1   14   27   14 o   52.242   2.5794  1256.43  119.498  1271.85  165.539  1239.64  172.677   52.629   3.5423   51.855   3.7502 0.7743416 5.158719 
1 1 1   14   27   15 o   14.783   2.6003  114.422   32.993  132.149   38.172   62.065   65.600   17.101   2.5138   12.466   4.5528 4.635308 5.200671 
1 1 1   14   27   16 o   13.993   2.6055   96.831   31.311  104.970   37.022   76.387   58.675   14.963   2.8912   13.024   4.3353 1.939004 5.210984 
1 1 1   14   27   17 o   23.186   1.5434  242.982   31.127  246.422   40.344  237.921   48.930   23.425   1.9396   22.947   2.4013 0.4771709 3.086846 
1 1 1   14   27   18 o   32.928   1.9349  472.182   49.837  450.702   57.535  536.724   99.733   31.656   2.0469   34.200   3.2842 -2.544399 3.869817 
1 1 1   14   27   19 o   19.362   4.7772  185.351   81.624  185.351   81.624   0.0000   0.0000   19.362   4.7772  ?   ?       ?      ? 
1 1 1   14   28    0 f   12.592   5.0829   99.433   55.477   0.0000   0.0000   99.433   55.477   12.592   5.0829   12.592   5.0829 -0.000000 0.000000 
1 1 1   14   28    1 o   49.576   2.5817  1117.07  113.587  1079.98  157.570  1157.19  163.887   48.723   3.6421   50.429   3.6600 -1.705769 5.163403 
1 1 1   14   28    2 o   13.787   4.7374   81.665   70.085   0.0000   0.0000   81.665   70.085  ?   ?    13.787   4.7374      ?      ? 
1 1 1   14   28    3 o   81.079   3.1587  3029.03  227.332  3030.58  317.660  3027.42  325.473   81.138   4.4091   81.020   4.5242 0.1184006 6.317305 
1 1 1   14   28    4 o   8.6800   2.5528   13.109   29.982   24.787   33.894 -28.9037   64.288   8.6090   3.2483   8.7511   3.9389 -0.1421061 5.105546 
1 1 1   14   28    5 o   40.957   2.1360  759.424   73.162  762.319   89.687  753.664  126.488   41.196   2.4518   40.718   3.4985 0.4784775 4.272099 
1 1 1   14   28    6 o   33.587   2.2227  494.711   61.340  470.145   73.112  553.114  112.727   32.334   2.5465   34.840   3.6439 -2.506027 4.445485 
1 1 1   14   28    7 o   63.073   2.3983  1797.32  124.360  1780.07  149.672  1835.77  223.488   62.859   2.6815   63.287   3.9770 -0.4278297 4.796568 
1 1 1   14   28    8 o   24.855   2.6710  278.526   58.948  278.526   58.948   0.0000   0.0000   24.855   2.6710  ?   ?       ?      ? 
1 1 1   14   28    9 o   27.500   2.5565  340.891   62.425  340.891   62.425   0.0000   0.0000   27.500   2.5565  ?   ?       ?      ? 
1 1 1   14   28   10 o   48.433   2.2276  1041.21   90.213  991.599  109.295  1147.25  159.798   46.850   2.6273   50.016   3.5981 -3.166473 4.455221 
1 1 1   14   28   11 o   34.839   2.2109  562.172   57.817  570.410   66.382  536.281  117.681   35.628   2.0983   34.050   3.8923 1.577900 4.421846 
1 1 1   14   28   12 o   40.604   2.5289  754.431   90.799  716.914  121.901  801.188  136.086   39.516   3.4741   41.692   3.6760 -2.175987 5.057880 
1 1 1   14   28   13 f   32.010   2.8023  476.376   79.243  424.996  112.413  527.128  111.724   30.209   4.1908   33.811   3.7214 -3.601805 5.604549 
1 1 1   14   28   14 o   33.560   2.1779  503.254   54.814  493.972   62.383  534.696  114.816   33.136   2.1202   33.984   3.8049 -0.8472672 4.355776 
1 1 1   14   28   15 o   17.371   3.2504  148.321   52.161  188.655   73.078  106.429   74.475   19.713   4.2963   15.030   4.8786 4.682834 6.500717 
1 1 1   14   28   16 o   37.558   2.1101  623.917   66.053  588.579   79.641  701.794  118.229   36.062   2.4871   39.053   3.4095 -2.990562 4.220224 
1 1 1   14   28   17 o   47.312   2.0711  1064.56   80.718  1155.76  100.097  894.969  136.492   50.607   2.2275   44.017   3.4922 6.590179 4.142128 
1 1 1   14   29    0 o   18.760   5.6005  197.124   81.230   0.0000   0.0000  197.124   81.230   18.760   5.6005   18.760   5.6005 -0.000000 0.000000 
1 1 1   14   29    1 o   36.552   3.7205  612.580  120.754   0.0000   0.0000  612.580  120.754  ?   ?    36.552   3.7205      ?      ? 
1 1 1   14   29    2 o   51.081   2.6556  1195.59  119.866  1044.44  165.901  1360.67  173.379   47.633   3.9225   54.529   3.5808 -6.896473 5.311110 
1 1 1   14   29    3 o   29.674   2.6119  396.905   68.023  324.037   90.296  492.525  103.437   26.543   3.8311   32.805   3.5510 -6.261366 5.223722 
1 1 1   14   29    4 o   52.838   2.6755  1284.66  125.419  1295.17  174.239  1273.35  180.673   53.105   3.6951   52.571   3.8704 0.5341110 5.351060 
1 1 1   14   29    5 o   36.451   2.3381  624.179   68.118  649.716   81.465  564.826  124.195   37.964   2.4166   34.939   4.0032 3.025112 4.676111 
1 1 1   14   29    6 f   17.180   2.9802  147.338   43.708  161.773   51.930  112.270   80.940   18.842   3.1039   15.518   5.0884 3.323344 5.960353 
1 1 1   14   29    7 o   35.372   2.5004  565.273   78.533  565.273   78.533   0.0000   0.0000   35.372   2.5004  ?   ?       ?      ? 
1 1 1   14   29    8 o   19.152   2.9451  194.874   44.856  220.996   52.537  124.619   86.159   22.088   2.6786   16.215   5.2459 5.873302 5.890186 
1 1 1   14   29    9 o   10.560   2.8456   39.874   33.894   46.732   38.575   16.647   70.987   10.396   3.5154   10.724   4.4756 -0.3273621 5.691124 
1 1 1   14   29   10 o   42.454   2.5750  829.129   96.785  815.020  131.507  845.801  142.957   42.112   3.5169   42.795   3.7621 -0.6831856 5.149912 
1 1 1   14   29   11 o   45.191   2.3512  943.665   93.160  887.031  140.708  987.866  124.308   43.843   3.6144   46.540   3.0081 -2.696945 4.702411 
1 1 1   14   29   12 o   23.565   2.5242  242.041   48.607  221.670   57.355  293.963   91.566   22.052   2.9291   25.079   4.1118 -3.027452 5.048451 
1 1 1   14   29   13 f   27.287   1.8153  337.330   43.956  353.276   62.611  321.832   61.725   27.932   2.5244   26.642   2.6092 1.289761 3.630500 
1 1 1   14   29   14 o   39.040   2.7076  709.270   93.457  629.363  130.736  792.776  133.648   36.704   4.0115   41.377   3.6376 -4.673347 5.415196 
1 1 1   14   29   15 o   44.458   2.0180  907.087   77.637  927.722   99.982  875.748  123.212   45.241   2.4889   43.674   3.1772 1.566563 4.035954 
1 1 1   14   30    1 o   62.779   2.9153  1838.40  161.449  1602.42  227.764  2076.72  228.888   58.532   4.3823   67.027   3.8458 -8.494076 5.830527 
1 1 1   14   30    2 o   39.325   2.6600  714.064   92.597  645.798  129.834  784.734  132.100   37.348   3.9150   41.301   3.6022 -3.952202 5.320015 
1 1 1   14   30    3 o   93.426   3.7130  4169.12  307.651  4052.18  422.878  4300.60  448.412   92.141   5.1686   94.712   5.3320 -2.570351 7.425955 
1 1 1   14   30    4 o   18.678   3.1666  169.408   50.774  169.490   64.444  169.274   82.446   18.795   3.9851   18.561   4.9221 0.2335873 6.333127 
1 1 1   14   30    6 o   10.424   4.3726   13.941   68.273   0.0000   0.0000   13.941   68.273  ?   ?    10.424   4.3726      ?      ? 
1 1 1   14   30    7 o   51.044   2.2578  1149.51   96.207  1070.99  115.937  1323.15  172.404   48.575   2.6880   53.512   3.6284 -4.937408 4.515548 
1 1 1   14   30    8 o   11.910   2.9363   59.193   38.573   42.479   53.185   77.739   56.025   10.816   4.0716   13.004   4.2319 -2.188890 5.872591 
1 1 1   14   30    9 o   78.134   3.2198  2885.66  223.356  2897.44  313.785  2873.56  318.003   78.339   4.5109   77.928   4.5957 0.4115219 6.439655 
1 1 1   14   30   10 o   13.724   3.0463   91.826   40.473  105.046   47.295   55.657   78.227   14.793   3.6282   12.654   4.8945 2.138621 6.092641 
1 1 1   14   30   11 o   26.578   2.1483  261.873   41.949  221.701   46.317  445.215   98.949   22.144   2.3556   31.012   3.5933 -8.867735 4.296621 
1 1 1   14   30   12 o   37.013   2.2582  609.804   68.481  580.270   81.510  680.680  126.271   35.756   2.5673   38.271   3.7158 -2.515476 4.516412 
1 1 1   14   31    0 o   9.2003   5.2906   51.130   69.129   0.0000   0.0000   51.130   69.129   9.2003   5.2906   9.2003   5.2906 -0.000000 0.000000 
1 1 1   14   31    1 o   31.954   2.8595  484.300   78.860  606.465  111.219  360.783  111.833   36.288   3.4517   27.621   4.5598 8.667294 5.718908 
1 1 1   14   31    2 o   64.146   4.1570  1926.06  236.776  1926.06  236.776   0.0000   0.0000   64.146   4.1570  ?   ?       ?      ? 
1 1 1   14   31    3 o   48.198   3.8235  1079.05  163.636  1079.05  163.636   0.0000   0.0000   48.198   3.8235  ?   ?       ?      ? 
1 1 1   14   31    4 o   53.047   3.8533  1308.70  181.501  1308.70  181.501   0.0000   0.0000   53.047   3.8533  ?   ?       ?      ? 
1 1 1   14   31    5 o   11.959   3.0921   53.240   45.872   88.261   59.585   2.2812   71.877   13.712   4.3548   10.207   4.3909 3.504825 6.184232 
1 1 1   14   31    6 o   22.326   3.2281  240.073   63.009  167.275   86.204  323.583   92.328   18.328   5.1067   26.324   3.9501 -7.995316 6.456133 
1 1 1   14   31    7 o   14.026   4.9661   86.612   77.351   0.0000   0.0000   86.612   77.351  ?   ?    14.026   4.9661      ?      ? 
1 1 1   15    0    2 f  178.352   7.7536 14270.70  1222.64 14270.70  1222.64   0.0000   0.0000  178.352   7.7536  178.352   7.7536 -0.000000 0.000000 
1 1 1   15    0    3 o  271.468   11.602 33255.14  2785.04 33255.14  2785.04   0.0000   0.0000  271.468   11.602  271.468   11.602 -0.000000 0.000000 
1 1 1   15    0    4 o   13.250   2.3943   85.203   25.439   85.203   25.439   0.0000   0.0000   13.250   2.3943   13.250   2.3943 -0.000000 0.000000 
1 1 1   15    0    5 o   17.111   1.8329  127.846   24.674  175.816   44.107  105.996   29.768   19.343   2.7231   14.878   2.4540 -0.000000 0.000000 
1 1 1   15    0    6 o  226.791   9.7489 23149.67  1954.97 23149.67  1954.97   0.0000   0.0000  226.791   9.7489  226.791   9.7489 -0.000000 0.000000 
1 1 1   15    0    7 o  130.332   4.2055  7652.48  480.304  8750.75  679.298  6554.52  679.206  139.881   5.4883  120.783   6.3735 -0.000000 0.000000 
1 1 1   15    0    8 o  257.783   7.7329 29746.22  1766.43 29746.22  1766.43   0.0000   0.0000  257.783   7.7329  257.783   7.7329 -0.000000 0.000000 
1 1 1   15    0    9 o   22.050   1.9204  220.806   36.945  220.806   36.945   0.0000   0.0000   22.050   1.9204   22.050   1.9204 -0.000000 0.000000 
1 1 1   15    0   10 o  114.977   3.7139  5895.46  378.272  5895.46  378.272   0.0000   0.0000  114.977   3.7139  114.977   3.7139 -0.000000 0.000000 
1 1 1   15    0   11 f   67.934   2.0929  1960.45  120.597  1729.41  147.584  2424.75  209.212   62.216   2.6828   73.652   3.2129 -0.000000 0.000000 
1 1 1   15    0   12 f  144.794   4.5237  9356.16  580.318  9356.16  580.318   0.0000   0.0000  144.794   4.5237  144.794   4.5237 -0.000000 0.000000 
1 1 1   15    0   13 o   45.257   1.8347  945.079   69.113  1009.13   86.688  833.341  114.497   47.530   2.0628   42.984   3.0346 -0.000000 0.000000 
1 1 1   15    0   14 o   67.106   3.6254  2019.72  214.586  2019.72  214.586   0.0000   0.0000   67.106   3.6254   67.106   3.6254 -0.000000 0.000000 
1 1 1   15    0   15 o  110.342   5.1424  5455.94  501.346  5455.94  501.346   0.0000   0.0000  110.342   5.1424  110.342   5.1424 -0.000000 0.000000 
1 1 1   15    0   16 o   30.148   1.7103  411.775   42.821  412.329   52.995  410.734   72.682   30.273   1.9913   30.022   2.7813 -0.000000 0.000000 
1 1 1   15    0   17 o  141.447   3.8990  9008.72  458.888  9106.23  562.684  8815.08  792.950  142.815   4.4469  140.078   6.4056 -0.000000 0.000000 
1 1 1   15    0   18 o   16.919   3.9413  146.188   51.486  146.188   51.486   0.0000   0.0000   16.919   3.9413   16.919   3.9413 -0.000000 0.000000 
1 1 1   15    0   19 o   91.000   3.1615  3717.64  253.671  3968.35  360.700  3472.29  356.822   94.086   4.3385   87.913   4.5998 -0.000000 0.000000 
1 1 1   15    0   20 o   13.028   3.0698   96.739   31.752  107.839   46.168   86.775   43.739   13.960   4.2631   12.095   4.4182 -0.000000 0.000000 
1 1 1   15    0   21 o   61.665   2.5058  1709.67  136.123  1772.52  194.528  1649.37  190.548   62.793   3.5140   60.538   3.5733 -0.000000 0.000000 
1 1 1   15    0   22 o   53.859   3.3894  1307.10  160.621  1307.10  160.621   0.0000   0.0000   53.859   3.3894   53.859   3.3894 -0.000000 0.000000 
1 1 1   15    0   23 o  128.721   5.9517  7491.23  676.947  7491.23  676.947   0.0000   0.0000  128.721   5.9517  128.721   5.9517 -0.000000 0.000000 
1 1 1   15    0   24 o  123.790   4.0643  6935.09  444.532  7020.43  631.461  6851.25  625.902  124.554   5.7373  123.026   5.7583 -0.000000 0.000000 
1 1 1   15    0   25 o   15.281   3.9861  123.177   46.737  123.177   46.737   0.0000   0.0000   15.281   3.9861   15.281   3.9861 -0.000000 0.000000 
1 1 1   15    0   26 o   15.588   3.0857  131.747   37.715   97.879   51.631  170.492   55.224   12.691   4.8550   18.485   3.8099 -0.000000 0.000000 
1 1 1   15    0   27 o   35.762   2.3988  584.120   73.892  602.677  113.127  570.312   97.584   36.195   3.6017   35.329   3.1694 -0.000000 0.000000 
1 1 1   15    0   28 o   49.819   2.1383  1150.91   88.781  1230.57  111.744  1014.54  146.199   52.393   2.4136   47.245   3.5303 -0.000000 0.000000 
1 1 1   15    0   29 o   24.746   1.9007  273.371   36.528  261.702   42.965  303.801   69.380   23.990   2.0515   25.503   3.2003 -0.000000 0.000000 
1 1 1   15    0   30 o   64.199   2.3096  1855.46  125.850  1847.72  157.693  1869.04  208.856   64.150   2.7803   64.249   3.6888 -0.000000 0.000000 
1 1 1   15    0   31 o   11.279   2.2990   85.367   20.301   39.347   40.037  101.292   23.553   7.8202   4.1943   14.737   1.8841 -0.000000 0.000000 
1 1 1   15    0   32 o  107.625   3.8341  5226.00  365.354  5226.00  365.354   0.0000   0.0000  107.625   3.8341  107.625   3.8341 -0.000000 0.000000 
1 1 1   15    0   33 o   71.391   3.0184  2294.90  190.560  2294.90  190.560   0.0000   0.0000   71.391   3.0184   71.391   3.0184 -0.000000 0.000000 
1 1 1   15    0   34 o   16.673   2.4166  163.432   26.791   88.753   44.752  205.146   33.447   12.118   4.4838   21.228   1.8045 -0.000000 0.000000 
1 1 1   15    0   35 o   5.7076   2.4382   0.2725   23.611 -21.9764   29.904   37.103   38.474   3.8416   2.6465   7.5735   4.0958 -0.000000 0.000000 
1 1 1   15    0   36 o   29.794   2.4571  415.205   62.549  446.508   91.897  388.186   85.377   30.880   3.4634   28.708   3.4862 -0.000000 0.000000 
1 1 1   15    0   37 o   22.794   3.1132  260.454   54.852  262.455   86.940  259.130   70.700   22.510   4.9733   23.078   3.7462 -0.000000 0.000000 
1 1 1   15    1    0 o  168.468   7.3610 12727.38  1096.35 12727.38  1096.35   0.0000   0.0000  168.468   7.3610  168.468   7.3610 -0.000000 0.000000 
1 1 1   15    1    1 o  154.764   6.7678 10712.84  930.035 10712.84  930.035   0.0000   0.0000  154.764   6.7678  ?   ?       ?      ? 
1 1 1   15    1    2 o  269.907   11.549 33045.12  2767.94   0.0000   0.0000 33045.12  2767.94  ?   ?   269.907   11.549      ?      ? 
1 1 1   15    1    3 o  127.621   3.1624  7052.00  314.390  7679.20  628.894  6843.03  363.004  131.203   5.3982  124.039   3.2958 7.163620 6.324794 
1 1 1   15    1    4 o   84.031   2.4798  3112.98  175.191  3229.13  303.444  3054.91  214.563   85.169   4.0125   82.892   2.9151 2.277008 4.959602 
1 1 1   15    1    5 o  176.465   3.5040 13963.08  536.205 13498.36  847.989 14272.69  692.144  173.921   5.4910  179.009   4.3545 -5.088638 7.008059 
1 1 1   15    1    6 o   43.107   1.3151  827.872   49.226  813.979   77.928  837.097   63.499   42.802   2.0504   43.412   1.6473 -0.6092529 2.630169 
1 1 1   15    1    7 o  124.455   2.2764  6889.88  251.559  6964.42  355.977  6815.52  355.539  125.129   3.2039  123.782   3.2348 1.347130 4.552883 
1 1 1   15    1    8 o  148.667   3.2609  9854.29  430.291  9532.99  608.737 10175.15  608.310  146.234   4.6881  151.099   4.5340 -4.865021 6.521898 
1 1 1   15    1    9 o   76.095   2.3180  2548.49  148.498  2491.56  181.979  2661.93  256.906   74.860   2.7377   77.330   3.7415 -2.469742 4.636098 
1 1 1   15    1   10 o   23.426   1.3302  244.865   27.530  218.711   39.220  270.268   38.652   22.186   1.9908   24.665   1.7648 -2.478872 2.660456 
1 1 1   15    1   11 f  131.903   2.3976  7744.21  280.785  7616.56  397.445  7871.41  396.734  130.815   3.4216  132.992   3.3596 -2.176559 4.795274 
1 1 1   15    1   12 f   74.236   1.7121  2428.40  110.869  2561.56  175.963  2340.73  142.774   75.901   2.6109   72.571   2.2157 3.330269 3.424299 
1 1 1   15    1   13 o   36.602   1.1478  595.915   37.255  569.527   53.173  621.360   52.214   35.805   1.6725   37.400   1.5723 -1.595230 2.295505 
1 1 1   15    1   14 o   64.640   2.1489  1861.57  116.012  1851.11  201.546  1866.76  141.871   64.481   3.5201   64.799   2.4657 -0.3181305 4.297793 
1 1 1   15    1   15 o  136.061   3.6636  8191.60  418.986  8499.49  725.821  8037.73  513.109  137.838   5.9303  134.283   4.3033 3.555923 7.327124 
1 1 1   15    1   16 o   41.969   1.2831  779.315   46.956  799.819   74.176  765.604   60.656   42.424   1.9691   41.513   1.6455 0.9114456 2.566141 
1 1 1   15    1   17 o   75.927   2.3198  2549.86  133.311  2600.11  274.119  2534.29  152.569   76.354   4.0431   75.499   2.2759 0.8559875 4.639668 
1 1 1   15    1   18 o  105.746   2.9930  4955.21  266.046  5105.96  460.074  4879.47  326.098  106.854   4.8490  104.637   3.5098 2.217339 5.985903 
1 1 1   15    1   19 o   30.182   1.2689  404.979   32.238  404.733   55.200  405.107   39.715   30.170   2.0605   30.195   1.4813 -0.2510262E-01 2.537727 
1 1 1   15    1   20 o  169.381   4.4130 13121.08  568.518 12605.12  1140.04 13291.86  655.893  166.406   7.7155  172.356   4.2857 -5.950012 8.825914 
1 1 1   15    1   21 o  135.225   3.0488  8197.20  366.073  8223.75  518.107  8170.73  517.306  135.445   4.3080  135.005   4.3153 0.4395142 6.097580 
1 1 1   15    1   22 f   78.308   2.5345  2779.48  164.286  2635.60  286.561  2849.92  200.508   76.673   4.2091   79.943   2.8247 -3.270004 5.069025 
1 1 1   15    1   23 o  123.416   3.4061  6741.40  354.142  7277.23  615.537  6476.27  432.981  126.733   5.4699  120.099   4.0602 6.633476 6.812116 
1 1 1   15    1   24 o  103.298   2.4646  4787.17  225.783  4521.40  319.520  5052.22  319.093  100.403   3.5840  106.192   3.3841 -5.788582 4.929180 
1 1 1   15    1   25 o   20.526   1.4868  187.914   26.939  162.066   37.518  215.427   38.707   19.064   2.2164   21.989   1.9824 -2.925196 2.973586 
1 1 1   15    1   26 o   38.745   2.1963  698.780   68.084  737.800   81.722  610.247  123.096   40.665   2.2632   36.824   3.7647 3.841221 4.392608 
1 1 1   15    1   27 o   68.121   1.9800  2078.18  119.742  2113.81  168.871  2042.16  169.815   68.715   2.7677   67.527   2.8321 1.187836 3.959949 
1 1 1   15    1   28 o   8.3342   1.9371   28.411   16.977   40.340   24.819   17.920   23.275   9.4173   2.7779   7.2512   2.7006 2.166166 3.874282 
1 1 1   15    1   29 o   39.816   1.4200  706.233   50.133  688.069   68.758  726.849   73.252   39.274   1.9717   40.358   2.0441 -1.084404 2.840038 
1 1 1   15    1   30 o   48.756   1.5239  1068.61   65.382  1113.86   87.947  1012.70   97.757   49.942   1.9832   47.570   2.3144 2.372124 3.047837 
1 1 1   15    1   31 o   76.364   1.7346  2613.53  117.609  2594.24  166.803  2632.61  165.851   76.079   2.4692   76.649   2.4368 -0.5699310 3.469138 
1 1 1   15    1   32 o   72.565   2.1364  2373.81  137.642  2419.56  195.880  2329.19  193.453   73.259   3.0112   71.871   3.0314 1.388336 4.272779 
1 1 1   15    1   33 o   51.960   1.8854  1213.90   86.575  1381.11  125.066  1060.05  119.966   55.425   2.5413   48.496   2.7859 6.928879 3.770858 
1 1 1   15    1   34 o   21.160   1.8369  202.239   34.464  215.330   48.914  189.333   48.567   21.850   2.5211   20.469   2.6721 1.381111 3.673734 
1 1 1   15    1   35 o   57.209   1.6907  1463.17   83.918  1536.45  135.149  1417.19  107.056   58.278   2.6117   56.139   2.1476 2.138111 3.381326 
1 1 1   15    1   36 o   25.807   1.6947  299.821   38.754  319.483   57.099  283.028   52.770   26.585   2.4189   25.030   2.3743 1.554491 3.389446 
1 1 1   15    1   37 o   10.824   1.9774   50.757   18.431   72.959   32.177   39.916   22.484   12.397   2.9634   9.2510   2.6189 3.145720 3.954784 
1 1 1   15    2    0 o  231.224   9.9279 24056.71  2029.78   0.0000   0.0000 24056.71  2029.78  231.224   9.9279  231.224   9.9279 -0.000000 0.000000 
1 1 1   15    2    1 o  141.593   3.7310  8786.07  445.744  8461.61  545.912  9435.06  772.080  137.830   4.4606  145.355   5.9820 -7.524841 7.461989 
1 1 1   15    2    2 o   68.747   3.5857  2102.73  218.883   0.0000   0.0000  2102.73  218.883  ?   ?    68.747   3.5857      ?      ? 
1 1 1   15    2    3 o  212.957   6.4233 20272.04  1214.60   0.0000   0.0000 20272.04  1214.60  ?   ?   212.957   6.4233      ?      ? 
1 1 1   15    2    4 f   90.101   2.2496  3336.79  160.639  4226.69  322.446  3043.02  185.267   97.458   3.7261   82.745   2.5216 14.71257 4.499132 
1 1 1   15    2    5 o  170.025   4.0604 12494.14  538.326 13777.46  1077.86 12067.65  621.372  175.438   6.9192  164.611   4.2512 10.82718 8.120804 
1 1 1   15    2    6 f   68.029   2.2438  2095.73  126.284  1953.27  219.605  2166.11  154.359   66.247   3.7333   69.811   2.4901 -3.564003 4.487575 
1 1 1   15    2    7 o  127.378   2.5839  7195.11  286.642  7353.70  454.099  7090.05  369.579  128.512   3.9794  126.245   3.2969 2.267189 5.167754 
1 1 1   15    2    8 o   70.338   1.8250  2199.16  113.976  2209.92  162.039  2188.62  160.348   70.508   2.5882   70.168   2.5736 0.3400497 3.649946 
1 1 1   15    2    9 o   75.226   2.7029  2520.40  180.470  2449.79  256.184  2589.96  254.272   74.176   3.8896   76.276   3.7543 -2.099976 5.405843 
1 1 1   15    2   10 o  151.460   3.3162 10230.43  445.912 10458.13  631.556 10004.09  629.678  153.147   4.6443  149.773   4.7348 3.374054 6.632319 
1 1 1   15    2   11 o  139.580   2.8113  8665.82  341.422  8746.70  540.798  8612.23  440.252  140.074   4.3480  139.086   3.5648 0.9880676 5.622532 
1 1 1   15    2   12 o  132.069   3.3529  7685.73  341.584  7978.54  685.615  7589.06  393.960  133.562   5.7811  130.576   3.3979 2.986786 6.705713 
1 1 1   15    2   13 o   99.030   2.3324  4364.78  205.090  4418.08  290.955  4312.15  289.137   99.632   3.2888   98.428   3.3082 1.203094 4.664870 
1 1 1   15    2   14 o   45.586   1.8525  932.058   70.012  901.381  122.496  946.940   85.321   45.011   3.0649   46.161   2.0816 -1.149616 3.704961 
1 1 1   15    2   15 o  143.192   4.5152  9203.97  572.221  8358.73  809.584 10047.79  808.900  136.549   6.6771  149.834   6.0799 -13.28549 9.030466 
1 1 1   15    2   16 o   98.053   2.1314  4285.75  181.381  4241.84  288.045  4314.60  233.485   97.613   3.3233   98.494   2.6697 -0.8812332 4.262814 
1 1 1   15    2   17 o  106.262   2.4730  5030.48  233.328  5023.15  331.035  5037.72  328.927  106.184   3.5110  106.340   3.4835 -0.1567612 4.945908 
1 1 1   15    2   18 f   43.736   1.8721  868.167   68.801  907.663   85.655  796.348  115.505   45.183   2.1350   42.289   3.0760 2.893597 3.744284 
1 1 1   15    2   19 f  137.695   3.5394  8456.28  432.741   0.0000   0.0000  8456.28  432.741  ?   ?   137.695   3.5394      ?      ? 
1 1 1   15    2   20 o  180.171   3.9400 14610.49  630.316 14574.92  892.409 14645.89  890.397  179.947   5.5852  180.396   5.5587 -0.4492645 7.879905 
1 1 1   15    2   21 o   34.613   1.2280  538.668   36.779  504.666   57.988  561.552   47.572   33.682   1.9389   35.543   1.5073 -1.861443 2.455905 
1 1 1   15    2   22 o   19.923   2.3954  187.838   39.816  125.480   57.654  244.692   55.051   16.415   3.9937   23.431   2.6460 -7.016064 4.790742 
1 1 1   15    2   23 o   46.278   2.0024  975.915   75.766  904.339  134.341  1009.30   91.750   44.954   3.3655   47.601   2.1707 -2.646709 4.004835 
1 1 1   15    2   24 o   91.671   4.4998  3791.71  366.279   0.0000   0.0000  3791.71  366.279  ?   ?    91.671   4.4998      ?      ? 
1 1 1   15    2   25 o   18.926   1.4128  164.199   21.829  147.571   38.483  172.088   26.506   18.185   2.3833   19.667   1.5178 -1.482536 2.825574 
1 1 1   15    2   26 o   50.220   2.4708  1132.26  109.463  1126.45  146.535  1139.60  164.651   50.107   3.2935   50.333   3.6841 -0.2257538 4.941595 
1 1 1   15    2   27 f   41.440   1.7576  750.485   55.466  801.065  114.211  734.873   63.451   42.264   3.0433   40.616   1.7594 1.648407 3.515279 
1 1 1   15    2   28 o   34.887   1.2164  540.644   36.051  547.759   60.721  536.770   44.801   35.046   1.9513   34.728   1.4529 0.3185692 2.432746 
1 1 1   15    2   29 o   10.826   1.9441   59.269   17.309   32.820   37.586   66.388   19.500   9.4479   3.4468   12.204   1.7995 -2.755764 3.888285 
1 1 1   15    2   30 o   37.746   1.3960  629.981   44.057  654.776   77.170  617.991   53.662   38.256   2.2718   37.236   1.6230 1.020145 2.791982 
1 1 1   15    2   31 o   21.213   1.3521  199.750   24.551  205.333   40.775  196.575   30.750   21.428   2.1430   20.997   1.6493 0.4311752 2.704204 
1 1 1   15    2   32 f   65.587   1.6058  1927.82   92.994  2200.86  133.507  1670.50  129.606   70.132   2.1439   61.042   2.3912 9.089996 3.211559 
1 1 1   15    2   33 o   32.876   1.7322  474.526   49.967  585.204   77.318  395.154   65.476   36.099   2.4121   29.653   2.4867 6.445910 3.464436 
1 1 1   15    2   34 o   38.427   1.3256  657.364   44.745  688.403   69.159  635.018   58.682   39.181   1.9879   37.672   1.7543 1.508392 2.651250 
1 1 1   15    2   35 o   46.808   1.6028  975.490   64.931  1035.89  105.551  938.720   82.357   47.894   2.4820   45.721   2.0286 2.173321 3.205540 
1 1 1   15    2   36 o   11.791   2.3829   69.613   27.097   86.626   32.871   33.539   47.865   13.563   2.8213   10.019   3.8409 3.543840 4.765733 
1 1 1   15    2   37 o   39.892   1.5092  710.247   51.988  687.617   65.766  747.943   84.882   39.118   1.8934   40.666   2.3507 -1.547955 3.018429 
1 1 1   15    3    1 o  157.684   4.8742 11125.73  682.463 11108.05  965.683 11143.37  964.613  157.557   6.9026  157.811   6.8839 -0.2535858 9.748488 
1 1 1   15    3    2 o   65.179   1.7544  1892.05  101.310  1769.90  144.538  2010.02  142.043   63.104   2.5795   67.254   2.3786 -4.150162 3.508779 
1 1 1   15    3    3 o  352.879   9.3029 57053.53  2739.33 56390.81  4744.81 57384.86  3354.92  349.593   15.285  356.166   10.608 -6.572815 18.60572 
1 1 1   15    3    4 o  168.264   4.2010 12608.07  627.672   0.0000   0.0000 12608.07  627.672  ?   ?   168.264   4.2010      ?      ? 
1 1 1   15    3    5 o   49.247   1.8206  1108.00   67.538  1021.22  136.290  1136.25   77.757   47.917   3.2032   50.576   1.7314 -2.658985 3.641237 
1 1 1   15    3    6 o   53.747   1.9559  1293.68   87.195  1257.84  152.651  1311.03  106.230   53.177   3.2329   54.317   2.2025 -1.140453 3.911879 
1 1 1   15    3    7 o   39.753   1.6586  747.438   50.614  610.907   95.982  800.029   59.570   37.065   2.9163   42.440   1.5808 -5.374672 3.317199 
1 1 1   15    3    8 o  130.269   4.1215  7582.23  476.672  7755.72  675.894  7410.56  672.353  131.759   5.7771  128.779   5.8798 2.979599 8.243055 
1 1 1   15    3    9 o  121.012   3.8728  6542.42  415.615  6951.67  589.880  6138.98  585.679  124.791   5.3235  117.233   5.6263 7.558289 7.745645 
1 1 1   15    3   10 o   33.402   1.6095  513.941   45.533  426.956   72.760  569.934   58.376   30.988   2.6443   35.816   1.8356 -4.828106 3.218931 
1 1 1   15    3   11 o  177.518   4.2790 13742.38  589.472 14851.06  1183.12 13376.29  679.866  181.829   7.3279  173.206   4.4205 8.623199 8.557979 
1 1 1   15    3   12 o  125.582   3.5740  7161.60  371.172  6704.52  646.380  7386.48  453.372  122.405   5.9471  128.760   3.9654 -6.354988 7.147902 
1 1 1   15    3   13 o   89.335   2.1550  3550.56  170.935  3582.51  243.286  3519.41  240.220   89.732   3.0534   88.939   3.0418 0.7929459 4.309989 
1 1 1   15    3   14 o   38.449   1.7758  674.648   54.345  617.544  100.608  698.174   64.577   37.258   3.0411   39.641   1.8346 -2.383213 3.551635 
1 1 1   15    3   15 o  147.536   4.5888  9709.29  601.144   0.0000   0.0000  9709.29  601.144  ?   ?   147.536   4.5888      ?      ? 
1 1 1   15    3   16 o   44.788   1.3584  897.488   52.846  861.205   83.020  922.205   68.521   44.018   2.1241   45.559   1.6938 -1.541771 2.716752 
1 1 1   15    3   17 o  113.632   3.0011  5747.51  302.805   0.0000   0.0000  5747.51  302.805  ?   ?   113.632   3.0011      ?      ? 
1 1 1   15    3   18 o  126.259   3.5470  7190.40  374.069  7302.93  459.199  6968.42  644.940  127.917   4.0429  124.601   5.8293 3.316292 7.094009 
1 1 1   15    3   19 o  124.693   2.8317  6946.32  313.429  6789.44  444.803  7101.03  441.725  123.283   4.0633  126.103   3.9450 -2.819389 5.663316 
1 1 1   15    3   20 o   71.854   2.3133  2301.19  138.929  2311.44  241.537  2296.12  169.836   71.913   3.7826   71.796   2.6641 0.1179123 4.626584 
1 1 1   15    3   21 o   17.259   2.0153  135.930   28.730  138.156   35.879  131.951   47.964   17.616   2.2938   16.902   3.3143 0.7136269 4.030595 
1 1 1   15    3   22 o   34.044   2.1018  516.040   63.450  538.531   92.702  496.217   87.031   34.738   3.0053   33.349   2.9390 1.388931 4.203563 
1 1 1   15    3   23 o   50.825   3.1442  1155.06  141.897   0.0000   0.0000  1155.06  141.897  ?   ?    50.825   3.1442      ?      ? 
1 1 1   15    3   24 f   43.040   1.8703  850.009   58.303  787.588  124.354  867.597   66.008   41.926   3.3403   44.155   1.6836 -2.228271 3.740608 
1 1 1   15    3   25 o   65.466   2.3525  2106.91  113.416  1583.08  222.176  2291.52  131.895   59.231   4.2244   71.702   2.0716 -12.47126 4.705027 
1 1 1   15    3   26 o   72.906   1.8166  2376.03  115.252  2371.27  181.938  2379.21  148.948   72.798   2.8146   73.015   2.2974 -0.2164764 3.633201 
1 1 1   15    3   27 o   37.003   1.6521  615.521   53.630  729.545   76.225  503.746   75.469   40.438   2.1229   33.567   2.5320 6.870190 3.304192 
1 1 1   15    3   28 o   6.8207   1.8705   10.445   14.445   22.739   28.837   6.3269   16.690   8.1032   3.0084   5.5382   2.2235 2.564965 3.740900 
1 1 1   15    3   29 o   72.657   1.6248  2355.83  104.507  2621.60  151.001  2111.49  144.784   76.600   2.2201   68.714   2.3730 7.886169 3.249562 
1 1 1   15    3   30 o   54.013   1.3254  1277.01   62.632  1446.70   99.389  1165.23   80.664   56.918   1.9666   51.109   1.7775 5.808998 2.650790 
1 1 1   15    3   31 o   80.162   2.0398  2997.11  139.488  3441.66  183.353  2386.31  214.919   87.655   2.3557   72.669   3.3308 14.98649 4.079636 
1 1 1   15    3   32 f   93.862   2.7043  3929.07  198.867  3838.83  230.971  4187.67  391.015   92.353   2.8166   95.371   4.6173 -3.017876 5.408597 
1 1 1   15    3   33 o   21.124   1.6434  201.920   30.204  209.408   39.423  191.278   46.998   21.627   2.0529   20.621   2.5668 1.005932 3.286754 
1 1 1   15    3   34 o   73.503   2.0633  2451.46  134.597  2559.10  192.213  2347.89  188.537   75.105   2.8822   71.901   2.9531 3.204330 4.126508 
1 1 1   15    3   35 o   53.575   1.7843  1297.17   84.817  1364.88  120.658  1231.02  119.252   54.976   2.4717   52.173   2.5741 2.802708 3.568681 
1 1 1   15    3   36 o   39.906   1.7108  720.310   58.565  721.494   73.934  718.316   95.954   40.044   2.0793   39.769   2.7173 0.2748184 3.421580 
1 1 1   15    4    0 o  127.310   4.0600  7259.88  456.794  7160.04  646.256  7359.56  645.752  126.422   5.7846  128.199   5.6984 -0.000000 0.000000 
1 1 1   15    4    1 o  130.929   3.6354  7740.35  396.070  7928.70  485.488  7365.52  684.875  133.447   4.0972  128.412   6.0065 5.035172 7.270832 
1 1 1   15    4    2 o  141.430   2.5448  8900.33  319.565  9020.43  452.238  8780.55  451.628  142.384   3.5770  140.475   3.6207 1.909714 5.089671 
1 1 1   15    4    3 o  109.503   2.5141  5335.62  244.427  5258.93  346.023  5412.01  345.321  108.715   3.5845  110.290   3.5262 -1.574928 5.028174 
1 1 1   15    4    4 o   55.437   1.9949  1383.30   91.788  1317.89  159.617  1415.62  112.194   54.431   3.3025   56.442   2.2386 -2.011486 3.989756 
1 1 1   15    4    5 o   88.641   1.9277  3460.25  149.053  3663.59  236.727  3326.68  191.858   90.769   2.9372   86.513   2.4975 4.255646 3.855466 
1 1 1   15    4    6 o  148.913   3.9784 10219.20  446.590  9299.74  896.211 10522.93  515.098  144.076   7.0054  153.751   3.7730 -9.675278 7.956845 
1 1 1   15    4    7 o  112.108   2.9114  5513.40  251.556  5767.99  506.688  5430.12  289.793  113.714   5.0181  110.503   2.9535 3.211174 5.822764 
1 1 1   15    4    8 o   33.420   1.7306  501.231   47.229  484.182   84.944  508.860   56.822   32.998   2.8991   33.843   1.8908 -0.8459396 3.461235 
1 1 1   15    4    9 o  169.264   5.1817 12788.00  778.796   0.0000   0.0000 12788.00  778.796  ?   ?   169.264   5.1817      ?      ? 
1 1 1   15    4   10 o  142.636   3.8659  9076.02  460.603  9133.36  801.986  9047.79  562.654  142.818   6.3241  142.454   4.4482 0.3643341 7.731770 
1 1 1   15    4   11 o   99.999   2.6916  4446.69  238.998   0.0000   0.0000  4446.69  238.998  ?   ?    99.999   2.6916      ?      ? 
1 1 1   15    4   12 o   61.521   1.9359  1639.32   90.961  1769.60  187.143  1599.02  104.082   63.054   3.3426   59.988   1.9540 3.066071 3.871806 
1 1 1   15    4   13 o  179.033   5.4732 14328.49  870.086   0.0000   0.0000 14328.49  870.086  ?   ?   179.033   5.4732      ?      ? 
1 1 1   15    4   14 o   75.614   2.7132  2542.42  182.163   0.0000   0.0000  2542.42  182.163  ?   ?    75.614   2.7132      ?      ? 
1 1 1   15    4   15 o  174.204   4.6508 13584.65  676.931 13682.00  1177.84 13536.63  827.194  174.375   7.6070  174.033   5.3529 0.3424683 9.301661 
1 1 1   15    4   16 f   82.163   2.4101  3018.93  149.884  2982.49  305.736  3030.46  171.967   81.769   4.2109   82.558   2.3459 -0.7890472 4.820226 
1 1 1   15    4   17 o  136.468   3.0488  8315.62  369.343  8147.64  524.354  8481.03  520.329  135.089   4.3714  137.846   4.2511 -2.757080 6.097573 
1 1 1   15    4   18 o   43.685   1.4481  851.242   55.953  888.840   76.931  809.017   81.527   44.715   1.9376   42.654   2.1526 2.061455 2.896172 
1 1 1   15    4   19 o   78.603   2.5852  2826.44  165.933  2575.97  293.514  2944.09  201.164   75.894   4.3555   81.311   2.7862 -5.416527 5.170413 
1 1 1   15    4   20 o  102.134   2.2294  4680.07  196.870  4536.70  314.124  4772.81  252.644  100.779   3.5103  103.490   2.7493 -2.710968 4.458839 
1 1 1   15    4   21 o   47.500   1.5715  1006.10   66.123  974.307   95.974  1034.82   91.231   46.779   2.3105   48.220   2.1307 -1.441040 3.143018 
1 1 1   15    4   22 o   73.573   2.7442  2419.14  178.836  2668.76  259.248  2192.50  247.019   77.202   3.7818   69.943   3.9774 7.258408 5.488342 
1 1 1   15    4   23 o   38.053   1.6672  640.332   54.248  664.696   90.540  626.687   67.756   38.593   2.6421   37.513   2.0342 1.080009 3.334443 
1 1 1   15    4   24 o   86.789   2.5081  3386.63  152.349  3368.42  346.021  3391.01  169.681   86.360   4.5124   87.217   2.1910 -0.8576355 5.016185 
1 1 1   15    4   25 o   59.795   2.1385  1675.77   95.429  1461.03  191.859  1746.36  110.001   56.986   3.7917   62.604   1.9788 -5.617817 4.276972 
1 1 1   15    4   26 o   89.143   2.2462  3562.68  177.757  3646.77  254.681  3482.80  248.216   90.167   3.1810   88.119   3.1723 2.047997 4.492471 
1 1 1   15    4   27 o   39.515   1.2973  695.273   45.502  715.469   65.463  676.396   63.291   40.070   1.8399   38.961   1.8295 1.108673 2.594657 
1 1 1   15    4   28 o  121.988   4.1178  6885.95  444.654  7489.43  628.982  6283.03  628.688  127.556   5.5533  116.421   6.0816 11.13525 8.235636 
1 1 1   15    4   29 o  106.590   2.6091  5138.63  246.697  5106.33  356.139  5168.43  342.053  106.223   3.7759  106.958   3.6016 -0.7354279 5.218109 
1 1 1   15    4   30 o   81.104   2.5966  2899.51  181.762  2659.90  227.764  3319.72  301.620   76.755   3.3419   85.453   3.9751 -8.698051 5.193264 
1 1 1   15    4   31 o   45.470   1.9422  929.338   68.064  929.411   78.745  929.123  135.348   45.612   1.9443   45.328   3.3628 0.2844582 3.884391 
1 1 1   15    4   32 o   76.250   1.9142  2612.16  128.109  2596.88  168.665  2633.00  196.956   76.059   2.4974   76.440   2.9018 -0.3804474 3.828474 
1 1 1   15    4   33 o   55.080   1.8497  1366.79   89.706  1358.19  135.675  1373.47  119.572   54.875   2.7844   55.285   2.4358 -0.4096680 3.699484 
1 1 1   15    4   34 o   82.590   2.2347  3113.32  163.670  3056.97  236.181  3165.38  227.020   81.806   3.2514   83.374   3.0665 -1.567238 4.469388 
1 1 1   15    4   35 o   29.337   1.6259  388.650   42.107  395.523   56.886  380.319   62.625   29.650   2.1607   29.023   2.4300 0.6262016 3.251749 
1 1 1   15    4   36 o   37.195   1.9520  663.987   52.092  692.142   59.217  567.656  109.534   39.307   1.6967   35.083   3.5161 4.223766 3.904088 
1 1 1   15    5    0 o   47.777   2.1443  1026.27   90.120  1044.13  128.314  1008.88  126.602   48.193   3.0258   47.361   3.0392 -0.000000 0.000000 
1 1 1   15    5    1 o   96.145   2.7172  4062.41  220.410  3952.06  270.457  4280.63  380.328   94.262   3.2313   98.028   4.3694 -3.766052 5.434414 
1 1 1   15    5    2 o   98.687   2.0938  4300.32  180.236  4488.42  285.479  4175.66  232.413  100.456   3.2005   96.918   2.7007 3.537865 4.187668 
1 1 1   15    5    3 o   15.856   1.0706  109.455   14.833  123.824   23.644  100.129   19.048   16.697   1.5948   15.015   1.4287 1.681606 2.141175 
1 1 1   15    5    4 o  288.954   6.1281 37579.42  1572.31 37754.97  2224.22 37404.07  2222.94  289.637   8.6485  288.271   8.6844 1.365387 12.25624 
1 1 1   15    5    5 o  140.258   3.5153  8659.31  381.408  9008.69  762.755  8542.83  440.423  141.965   6.0509  138.550   3.5800 3.414856 7.030598 
1 1 1   15    5    6 o  142.365   3.7504  8863.10  450.034  9620.35  782.952  8489.47  549.961  146.708   6.0103  138.021   4.4875 8.686981 7.500736 
1 1 1   15    5    7 o  100.940   2.9374  4740.24  221.221  4164.30  446.466  4927.66  254.683   96.602   5.2050  105.278   2.7244 -8.676384 5.874871 
1 1 1   15    5    8 o   19.370   1.3185  168.629   21.674  159.975   35.980  173.558   27.153   18.974   2.1356   19.767   1.5470 -0.7933426 2.637073 
1 1 1   15    5    9 o  171.094   4.5921 13129.42  655.630 13060.28  1140.13 13163.58  801.387  170.497   7.5310  171.691   5.2567 -1.193985 9.184117 
1 1 1   15    5   10 o   94.085   2.7486  3923.06  215.664  4001.15  378.066  3885.40  262.575   94.723   4.4950   93.447   3.1645 1.276237 5.497164 
1 1 1   15    5   11 f  100.271   2.7732  4515.01  210.954  4409.75  427.588  4548.87  242.524   99.402   4.8445  101.140   2.7005 -1.737724 5.546321 
1 1 1   15    5   12 o  131.983   3.4320  7776.78  346.030  7774.52  698.131  7777.51  398.412  131.787   5.9660  132.179   3.3946 -0.3922577 6.864090 
1 1 1   15    5   13 o   58.925   2.3446  1543.39  122.673   0.0000   0.0000  1543.39  122.673  ?   ?    58.925   2.3446      ?      ? 
1 1 1   15    5   14 o  118.142   3.7987  6216.38  398.494   0.0000   0.0000  6216.38  398.494  ?   ?   118.142   3.7987      ?      ? 
1 1 1   15    5   15 o  162.127   5.0018 11741.79  720.060   0.0000   0.0000 11741.79  720.060  ?   ?   162.127   5.0018      ?      ? 
1 1 1   15    5   16 o   68.488   2.6001  2086.58  157.849  2267.24  228.146  1920.67  218.623   71.332   3.6020   65.645   3.7507 5.687866 5.200187 
1 1 1   15    5   17 o   50.980   2.3348  1169.03  104.651  1036.05  152.944  1286.09  143.505   48.213   3.5726   53.747   3.0069 -5.534248 4.669606 
1 1 1   15    5   18 o  104.314   2.6865  4648.97  216.962  5283.05  442.189  4447.92  248.994  108.676   4.5823   99.951   2.8055 8.725128 5.372974 
1 1 1   15    5   19 o   77.630   2.6032  2775.99  163.997  2473.02  291.343  2916.51  198.418   74.337   4.4138   80.924   2.7613 -6.586548 5.206409 
1 1 1   15    5   20 o   50.395   2.0459  1145.67   83.563  1099.65  151.945  1165.62  100.052   49.615   3.4489   51.175   2.2018 -1.559547 4.091856 
1 1 1   15    5   21 o   83.326   2.9943  3111.49  221.432  3145.20  318.884  3080.09  307.719   83.751   4.2880   82.900   4.1804 0.8512115 5.988522 
1 1 1   15    5   22 o   24.548   1.6748  248.088   29.888  305.043   67.879  234.391   33.289   26.140   2.9245   22.957   1.6330 3.182474 3.349567 
1 1 1   15    5   23 o   58.435   2.2046  1539.56  104.905  1496.23  189.724  1558.64  125.903   57.749   3.6999   59.120   2.3984 -1.370937 4.409245 
1 1 1   15    5   24 o   9.2382   2.0364   39.723   15.602   15.081   42.616   43.538   16.766   8.7690   3.5416   9.7075   2.0112 -0.9385128 4.072818 
1 1 1   15    5   25 o   51.312   1.7641  1117.88   73.960  1324.09  139.055  1036.54   87.338   54.399   2.8788   48.224   2.0396 6.174885 3.528107 
1 1 1   15    5   26 o   45.388   1.6812  909.943   63.240  892.332   76.387  948.310  112.748   44.744   1.9226   46.031   2.7585 -1.287048 3.362411 
1 1 1   15    5   27 f   81.665   2.3272  2852.41  151.886  2680.71  177.008  3331.82  295.770   77.419   2.5749   85.912   3.8772 -8.492683 4.654324 
1 1 1   15    5   28 o   96.049   2.9418  4189.82  237.830  4213.15  293.662  4145.33  405.437   96.751   3.4183   95.347   4.7889 1.403732 5.883689 
1 1 1   15    5   29 o   82.854   2.6276  3213.71  168.006  3334.70  196.598  2886.11  323.500   86.263   2.5667   79.446   4.5858 6.816536 5.255232 
1 1 1   15    5   30 o   44.977   1.8940  906.660   66.107  905.335   76.717  910.482  130.281   45.031   1.9186   44.922   3.2661 0.1090431 3.787990 
1 1 1   15    5   31 o   27.725   1.4069  344.497   31.921  346.062   38.376  340.985   57.507   27.863   1.5511   27.587   2.3477 0.2763329 2.813795 
1 1 1   15    5   32 o   63.686   1.7330  1814.16   97.144  1772.94  128.504  1869.11  148.397   62.887   2.3013   64.486   2.5916 -1.599354 3.465918 
1 1 1   15    5   33 o   61.421   1.9568  1708.49  105.831  1653.14  158.768  1752.75  141.973   60.452   2.9578   62.391   2.5627 -1.939186 3.913575 
1 1 1   15    5   34 o   16.503   2.6937  125.787   36.270  142.687   66.161  118.525   43.367   17.156   4.3399   15.849   3.1920 1.307444 5.387353 
1 1 1   15    5   35 o   17.369   1.6584  143.075   21.034  127.876   41.777  148.236   24.344   16.526   2.9555   18.211   1.5055 -1.685007 3.316824 
1 1 1   15    5   36 o   29.049   2.0143  379.775   48.134  372.267   57.824  396.716   86.860   28.722   2.2673   29.376   3.3299 -0.6546268 4.028571 
1 1 1   15    6    0 f  138.037   4.3648  8541.06  532.417  8345.17  753.962  8735.90  751.945  136.431   6.2536  139.642   6.0907 -0.000000 0.000000 
1 1 1   15    6    1 o   63.934   2.0747  1791.80  111.945  1737.38  137.309  1899.67  193.319   62.521   2.4734   65.346   3.3317 -2.825024 4.149455 
1 1 1   15    6    2 o  190.729   4.1083 16251.35  695.757 16349.66  983.982 16153.06  983.916  191.309   5.7925  190.148   5.8275 1.160812 8.216598 
1 1 1   15    6    3 o   81.757   1.8517  2974.86  131.549  2954.49  208.368  2988.35  169.628   81.514   2.8788   82.001   2.3297 -0.4874878 3.703380 
1 1 1   15    6    4 o  225.154   4.7963 22701.81  958.824 22378.59  1356.35 23024.68  1355.61  223.538   6.8334  226.771   6.7323 -3.232712 9.592647 
1 1 1   15    6    5 o  177.583   4.6638 13976.52  696.834 14547.84  1205.36 13689.72  854.009  180.062   7.5389  175.104   5.4926 4.958099 9.327600 
1 1 1   15    6    6 o  178.642   4.2980 13886.67  595.974 15059.20  1196.92 13500.13  687.223  183.233   7.3566  174.051   4.4467 9.181335 8.596064 
1 1 1   15    6    7 o   72.576   2.0651  2238.87  116.915  2560.48  235.954  2134.21  134.600   75.851   3.5034   69.301   2.1874 6.550049 4.130143 
1 1 1   15    6    8 o   49.179   2.1624  1171.35   83.339  858.414  147.652  1317.66  100.958   43.905   3.7873   54.453   2.0880 -10.54802 4.324781 
1 1 1   15    6    9 o   78.957   2.8392  2776.80  198.958  2900.67  283.835  2657.14  278.967   80.692   3.9614   77.223   4.0684 3.468796 5.678444 
1 1 1   15    6   10 f  203.695   6.1888 18577.61  1119.36   0.0000   0.0000 18577.61  1119.36  ?   ?   203.695   6.1888      ?      ? 
1 1 1   15    6   11 o   26.018   1.8025  320.905   33.005  268.559   71.228  335.218   37.245   24.565   3.2656   27.471   1.5269 -2.906099 3.604903 
1 1 1   15    6   12 o  152.518   4.1929 10502.32  530.956 10145.60  925.325 10677.42  648.305  150.347   6.9313  154.688   4.7200 -4.340256 8.385738 
1 1 1   15    6   13 o  255.353   7.7337 29322.63  1753.53   0.0000   0.0000 29322.63  1753.53  ?   ?   255.353   7.7337      ?      ? 
1 1 1   15    6   14 o   69.205   2.5832  2129.65  158.738   0.0000   0.0000  2129.65  158.738  ?   ?    69.205   2.5832      ?      ? 
1 1 1   15    6   15 o  148.146   4.6354  9852.43  609.483 10271.40  868.486  9445.85  855.538  151.271   6.4658  145.020   6.6439 6.250595 9.270820 
1 1 1   15    6   16 o   21.826   1.3813  217.168   25.336  193.958   42.189  230.260   31.686   20.886   2.2749   22.765   1.5675 -1.879721 2.762641 
1 1 1   15    6   17 o  110.263   3.1562  5608.46  260.104  5106.04  528.399  5769.13  298.815  106.697   5.5773  113.829   2.9564 -7.132187 6.312418 
1 1 1   15    6   18 o   90.970   4.5513  3702.72  367.635  3702.72  367.635   0.0000   0.0000   90.970   4.5513  ?   ?       ?      ? 
1 1 1   15    6   19 o  119.184   3.8731  6350.83  409.879   0.0000   0.0000  6350.83  409.879  ?   ?   119.184   3.8731      ?      ? 
1 1 1   15    6   20 o   67.209   2.3439  2038.39  128.952  1961.10  230.505  2073.59  155.574   66.195   3.9217   68.223   2.5681 -2.028328 4.687734 
1 1 1   15    6   21 f   73.956   2.4603  2448.70  150.011  2434.48  266.944  2455.26  181.355   73.705   4.0788   74.207   2.7523 -0.5020523 4.920595 
1 1 1   15    6   22 o   53.286   2.4076  1267.77  113.585  1411.01  164.786  1138.10  156.778   56.160   3.3045   50.413   3.5023 5.746365 4.815210 
1 1 1   15    6   23 o   76.366   2.6092  2624.42  165.432  2597.31  290.062  2637.49  201.400   75.925   4.3025   76.808   2.9530 -0.8828278 5.218433 
1 1 1   15    6   24 o   89.281   2.6909  3562.08  213.325   0.0000   0.0000  3562.08  213.325  ?   ?    89.281   2.6909      ?      ? 
1 1 1   15    6   25 o   65.062   2.5501  1891.10  147.324   0.0000   0.0000  1891.10  147.324  ?   ?    65.062   2.5501      ?      ? 
1 1 1   15    6   26 o   63.897   2.7530  1872.33  153.417  1525.52  222.213  2188.20  212.070   58.033   4.3123   69.761   3.4236 -11.72752 5.506066 
1 1 1   15    6   27 o   38.091   1.7828  656.283   59.609  731.661   81.837  571.094   87.000   40.473   2.2772   35.709   2.7438 4.764179 3.565675 
1 1 1   15    6   28 o   36.321   1.5739  594.123   49.324  567.405   78.789  611.342   63.253   35.617   2.4913   37.025   1.9240 -1.408653 3.147726 
1 1 1   15    6   29 o   38.758   2.3405  681.852   79.642  646.241  120.135  709.774  106.376   37.797   3.5795   39.718   3.0163 -1.921249 4.680910 
1 1 1   15    6   30 o   57.883   2.2647  1525.50  112.155  1568.64  142.074  1454.16  182.703   59.108   2.7070   56.658   3.6316 2.449986 4.529485 
1 1 1   15    6   31 o   68.236   2.3893  2078.64  140.928  1988.32  178.189  2229.49  230.288   66.413   3.0217   70.060   3.7018 -3.647049 4.778502 
1 1 1   15    6   32 f   31.565   1.8402  463.995   49.570  373.742   76.674  528.805   64.974   28.767   3.0017   34.363   2.1294 -5.596247 3.680353 
1 1 1   15    6   33 o   53.248   2.3792  1294.80   99.886  1284.71  190.991  1298.60  117.190   52.787   4.0747   53.709   2.4573 -0.9212418 4.758340 
1 1 1   15    6   34 o   57.687   2.4829  1538.32  113.055  1506.16  214.728  1550.66  132.978   56.812   4.2566   58.562   2.5573 -1.749966 4.965757 
1 1 1   15    6   35 o   8.8889   2.6750   10.916   31.183 -13.7000   71.831   16.632   34.615   9.6917   4.2746   8.0860   3.2171 1.605717 5.349901 
1 1 1   15    6   36 o   34.961   2.6167  565.456   79.708  576.139  125.737  558.278  103.063   35.094   4.0350   34.829   3.3326 0.2651024 5.233308 
1 1 1   15    7    0 o  262.569   11.249 31136.21  2611.69   0.0000   0.0000 31136.21  2611.69  262.569   11.249  262.569   11.249 -0.000000 0.000000 
1 1 1   15    7    1 o  152.042   3.3210 10307.13  448.187 10652.03  634.995  9964.75  632.675  154.586   4.6261  149.497   4.7661 5.088501 6.642014 
1 1 1   15    7    2 o  182.683   3.5898 14894.70  570.280 14855.59  902.107 14920.73  736.003  182.394   5.5701  182.972   4.5301 -0.5784149 7.179698 
1 1 1   15    7    3 o  179.811   3.8691 14437.83  617.583 14053.40  873.500 14822.08  873.290  177.404   5.5452  182.219   5.3973 -4.814682 7.738225 
1 1 1   15    7    4 o  241.640   4.7300 26277.16  991.319 25494.46  1568.01 26798.30  1279.46  238.397   7.4073  244.882   5.8842 -6.484955 9.460034 
1 1 1   15    7    5 o   75.540   1.9416  2537.29  130.215  2584.30  184.289  2490.42  184.016   76.240   2.7223   74.840   2.7691 1.399483 3.883101 
1 1 1   15    7    6 o  123.250   5.6161  6787.27  614.626   0.0000   0.0000  6787.27  614.626  ?   ?   123.250   5.6161      ?      ? 
1 1 1   15    7    7 f  112.318   3.2981  5746.57  305.297  5296.08  532.807  5966.77  372.514  108.869   5.5117  115.768   3.6239 -6.899002 6.596258 
1 1 1   15    7    8 o  224.602   6.0827 23059.35  1133.07 21888.85  1967.21 23640.44  1386.08  219.608   10.088  229.595   6.7989 -9.987640 12.16550 
1 1 1   15    7    9 o  129.990   3.4432  7345.28  377.491  8161.29  659.025  6946.81  460.526  135.131   5.4924  124.849   4.1542 10.28161 6.886467 
1 1 1   15    7   10 o  160.583   4.0592 11467.16  499.957 11670.75  1006.77 11400.51  576.000  161.222   7.0327  159.944   4.0557 1.278061 8.118350 
1 1 1   15    7   11 o  157.329   4.9305 11111.99  688.759 11233.45  976.315 10991.64  971.804  158.190   6.9507  156.467   6.9947 1.722778 9.860929 
1 1 1   15    7   12 o   98.547   3.3066  4321.86  289.338   0.0000   0.0000  4321.86  289.338  ?   ?    98.547   3.3066      ?      ? 
1 1 1   15    7   13 o  204.316   6.2355 18695.48  1131.24   0.0000   0.0000 18695.48  1131.24  ?   ?   204.316   6.2355      ?      ? 
1 1 1   15    7   14 o   89.618   4.3322  3582.62  344.736   0.0000   0.0000  3582.62  344.736  ?   ?    89.618   4.3322      ?      ? 
1 1 1   15    7   15 o   31.493   1.6741  409.863   40.950  506.322   84.518  380.273   46.811   33.732   2.8217   29.253   1.8022 4.479404 3.348136 
1 1 1   15    7   16 o   23.733   2.1223  292.261   29.168  204.980   72.539  309.094   31.856   21.088   4.0207   26.378   1.3601 -5.290133 4.244515 
1 1 1   15    7   17 f   45.611   2.0349  989.565   65.942  821.379  140.139  1037.40   74.733   42.909   3.6782   48.312   1.7421 -5.403763 4.069848 
1 1 1   15    7   18 o  152.789   4.7689 10459.78  646.982   0.0000   0.0000 10459.78  646.982  ?   ?   152.789   4.7689      ?      ? 
1 1 1   15    7   19 o  110.252   3.2651  5488.95  298.319  5361.51  523.114  5550.37  363.161  109.078   5.4010  111.426   3.6705 -2.347794 6.530190 
1 1 1   15    7   20 o   23.650   1.8085  231.064   34.374  292.440   67.362  209.456   39.969   25.605   2.9628   21.695   2.0748 3.909323 3.617053 
1 1 1   15    7   21 o   32.743   2.1235  475.294   61.422  510.574   92.715  447.698   81.998   33.813   3.0880   31.673   2.9156 2.140377 4.246974 
1 1 1   15    7   22 o   54.050   1.9480  1245.93   80.218  1419.74  167.574  1194.26   91.367   56.312   3.3513   51.788   1.9869 4.524433 3.896052 
1 1 1   15    7   23 o  107.276   3.5555  5164.25  338.684   0.0000   0.0000  5164.25  338.684  ?   ?   107.276   3.5555      ?      ? 
1 1 1   15    7   24 o   39.547   1.9754  696.861   69.367   0.0000   0.0000  696.861   69.367  ?   ?    39.547   1.9754      ?      ? 
1 1 1   15    7   25 o   65.301   2.4532  1987.59  128.272  1744.43  231.824  2094.88  153.993   62.132   4.2020   68.470   2.5329 -6.338253 4.906380 
1 1 1   15    7   26 o   47.608   2.0366  1031.47   82.660  1077.97  104.693  954.505  134.695   49.121   2.4003   46.096   3.2908 3.024895 4.073202 
1 1 1   15    7   27 o   76.511   2.4615  2574.55  162.010  2401.51  202.374  2883.35  270.345   73.124   3.1168   79.898   3.8106 -6.774162 4.922955 
1 1 1   15    7   28 o   81.675   2.1688  3001.78  156.886  2932.96  228.622  3063.03  215.684   80.749   3.1886   82.600   2.9407 -1.851349 4.337587 
1 1 1   15    7   29 o   20.972   3.0079  197.933   56.013   0.0000   0.0000  197.933   56.013  ?   ?    20.972   3.0079      ?      ? 
1 1 1   15    7   30 o   60.395   2.5946  1654.55  139.107  1628.41  197.788  1680.12  195.682   59.906   3.7183   60.885   3.6196 -0.9781036 5.189123 
1 1 1   15    7   31 o   30.911   2.1984  427.541   52.173  438.780  104.953  423.851   60.129   31.053   3.8063   30.770   2.2007 0.2828770 4.396749 
1 1 1   15    7   32 o   44.473   2.2216  896.722   77.936  891.754  149.174  898.587   91.403   44.191   3.8017   44.755   2.3000 -0.5643196 4.443260 
1 1 1   15    7   33 o   15.974   1.9779  114.407   28.055   0.0000   0.0000  114.407   28.055  ?   ?    15.974   1.9779      ?      ? 
1 1 1   15    7   34 f   9.6253   2.4842   33.353   16.407   16.774   70.175   34.311   16.874   10.678   4.4527   8.5725   2.2044 2.105573 4.968481 
1 1 1   15    7   35 o   11.860   2.6203   62.529   29.856   77.526   49.152   53.761   37.585   12.852   3.9365   10.868   3.4594 1.983736 5.240551 
1 1 1   15    7   36 o   46.339   2.0878  984.639   85.566  1032.03  117.886  931.879  124.392   47.593   2.7896   45.086   3.1072 2.506657 4.175668 
1 1 1   15    8    0 o   92.634   4.4445  3843.13  363.655   0.0000   0.0000  3843.13  363.655   92.634   4.4445   92.634   4.4445 -0.000000 0.000000 
1 1 1   15    8    1 o  293.573   7.6703 38986.24  1887.49 38694.57  2313.13 39567.41  3265.18  293.002   8.8909  294.144   12.501 -1.141785 15.34064 
1 1 1   15    8    2 o  106.673   2.4679  5066.44  233.416  5412.11  331.671  4727.23  328.552  110.287   3.3869  103.058   3.5903 7.228340 4.935734 
1 1 1   15    8    3 o  153.540   3.1412 10630.30  416.648  9941.81  659.485 11087.66  537.506  149.279   4.9753  157.802   3.8361 -8.523514 6.282453 
1 1 1   15    8    4 o   98.415   2.3524  4314.64  205.204  4015.99  290.058  4613.89  290.347   94.994   3.4388  101.836   3.2109 -6.841805 4.704821 
1 1 1   15    8    5 o   24.258   1.1815  259.814   24.197  266.518   41.443  256.347   29.805   24.492   1.9057   24.024   1.3972 0.4676399 2.363011 
1 1 1   15    8    6 o  152.617   4.7576 10391.72  644.724   0.0000   0.0000 10391.72  644.724  ?   ?   152.617   4.7576      ?      ? 
1 1 1   15    8    7 o  262.352   7.9078 30977.71  1842.14   0.0000   0.0000 30977.71  1842.14  ?   ?   262.352   7.9078      ?      ? 
1 1 1   15    8    8 o   65.049   1.7793  1882.15  102.716  1816.22  145.591  1947.49  144.937   63.913   2.5654   66.186   2.4662 -2.273136 3.558592 
1 1 1   15    8    9 o  177.330   3.4712 13973.61  536.341 14372.34  849.553 13709.37  691.588  179.335   5.3351  175.326   4.4424 4.009720 6.942458 
1 1 1   15    8   10 o  130.288   3.5897  7521.30  391.363  7759.76  683.208  7404.84  477.461  131.689   5.8428  128.888   4.1720 2.800659 7.179360 
1 1 1   15    8   11 o   97.761   2.9043  4276.67  235.580  4207.57  413.290  4309.92  286.721   97.109   4.7930   98.413   3.2811 -1.303764 5.808538 
1 1 1   15    8   12 o  120.196   3.8932  6435.67  415.505   0.0000   0.0000  6435.67  415.505  ?   ?   120.196   3.8932      ?      ? 
1 1 1   15    8   13 o  137.568   3.5345  8428.04  431.744   0.0000   0.0000  8428.04  431.744  ?   ?   137.568   3.5345      ?      ? 
1 1 1   15    8   14 o  145.874   4.5919  9554.44  594.617  9876.50  848.149  9243.14  833.863  148.305   6.4407  143.444   6.5468 4.860947 9.183830 
1 1 1   15    8   15 o  191.497   5.3246 16867.22  840.911 15682.46  1466.60 17447.48  1026.38  185.764   8.8913  197.230   5.8607 -11.46556 10.64911 
1 1 1   15    8   16 o  105.385   3.5036  4951.43  327.848   0.0000   0.0000  4951.43  327.848  ?   ?   105.385   3.5036      ?      ? 
1 1 1   15    8   17 o   99.549   4.7188  4437.15  417.111   0.0000   0.0000  4437.15  417.111  ?   ?    99.549   4.7188      ?      ? 
1 1 1   15    8   18 o   49.491   2.0058  1123.46   72.469  1035.71  152.771  1148.94   82.320   48.152   3.5731   50.831   1.8239 -2.678394 4.011644 
1 1 1   15    8   19 o   58.876   2.5612  1550.07  133.854  1514.01  189.968  1585.62  188.636   58.190   3.6766   59.563   3.5667 -1.372646 5.122368 
1 1 1   15    8   20 o  108.450   3.3010  5338.11  296.549  5136.64  518.229  5436.21  361.606  106.668   5.4714  110.232   3.6944 -3.564232 6.601901 
1 1 1   15    8   21 o  111.360   5.3806  5616.39  532.036  5616.39  532.036   0.0000   0.0000  111.360   5.3806  ?   ?       ?      ? 
1 1 1   15    8   22 o   26.114   1.5863  309.633   35.741  277.120   55.960  332.035   46.450   24.921   2.5289   27.308   1.9157 -2.386999 3.172559 
1 1 1   15    8   23 o   31.892   2.0314  453.230   57.525   0.0000   0.0000  453.230   57.525  ?   ?    31.892   2.0314      ?      ? 
1 1 1   15    8   24 o   18.055   2.1927  145.388   35.152   0.0000   0.0000  145.388   35.152  ?   ?    18.055   2.1927      ?      ? 
1 1 1   15    8   25 o   90.368   3.2786  3719.15  262.257  3539.73  379.995  3882.35  362.405   88.184   4.8529   92.552   4.4098 -4.368233 6.557264 
1 1 1   15    8   26 o   43.046   2.1569  828.642   82.290  763.899  113.091  901.493  119.964   41.260   3.0869   44.833   3.0135 -3.573250 4.313899 
1 1 1   15    8   27 o   78.571   2.9585  2785.69  205.881  3073.06  301.450  2534.47  281.855   82.376   4.1213   74.765   4.2456 7.611206 5.916934 
1 1 1   15    8   28 o   46.974   2.1209  975.259   79.137  1030.31  152.216  954.867   92.641   47.738   3.5909   46.209   2.2578 1.529179 4.241773 
1 1 1   15    8   29 o   13.592   1.5880   85.264   18.410   70.843   26.765   98.216   25.364   12.352   2.5255   14.832   1.9259 -2.479725 3.176054 
1 1 1   15    8   30 o   52.513   2.6658  1270.47  122.207  1132.03  183.938  1379.86  163.514   49.784   4.1610   55.242   3.3335 -5.457394 5.331587 
1 1 1   15    8   31 f   22.319   1.9903  233.349   37.341  191.950   60.328  259.059   47.542   20.591   3.2996   24.048   2.2265 -3.457226 3.980507 
1 1 1   15    8   32 o   36.758   2.2701  628.669   63.874  580.159  125.390  645.667   74.227   35.571   3.9699   37.944   2.2031 -2.373245 4.540234 
1 1 1   15    8   33 o   25.404   1.6992  272.476   35.283  339.457   66.842  246.604   41.542   27.368   2.7505   23.440   1.9959 3.928120 3.398429 
1 1 1   15    8   34 o   29.858   1.9035  409.390   48.155  385.034   79.831  423.321   60.375   29.053   3.0946   30.663   2.2175 -1.610390 3.807046 
1 1 1   15    8   35 o   46.491   2.2169  979.383   90.179  934.344  116.825  1045.79  141.852   45.280   2.9057   47.703   3.3489 -2.422916 4.433755 
1 1 1   15    9    0 o  107.758   3.5430  5200.29  336.292  5748.71  482.738  4683.19  468.748  113.348   4.8161  102.168   5.1977 -0.000000 0.000000 
1 1 1   15    9    1 o  183.519   4.9622 15132.92  762.655 15183.74  935.757 15032.36  1316.19  184.296   5.7182  182.742   8.1114 1.554367 9.924341 
1 1 1   15    9    2 o  271.952   7.0768 33210.37  1618.54 32532.98  1983.97 34558.33  2798.68  268.726   8.3146  275.178   11.454 -6.451813 14.15361 
1 1 1   15    9    3 f  220.898   4.7075 21871.07  923.354 21938.91  1305.85 21803.23  1305.78  221.243   6.6472  220.552   6.6677 0.6915894 9.415071 
1 1 1   15    9    4 o  178.830   3.5540 14277.51  552.704 14271.78  874.608 14281.32  713.154  178.700   5.5119  178.959   4.4879 -0.2585907 7.107928 
1 1 1   15    9    5 o   44.293   1.3536  859.750   52.368  935.856   83.203  809.821   67.390   45.891   2.0419   42.694   1.7776 3.197121 2.707243 
1 1 1   15    9    6 o   50.543   2.3401  1136.94  104.853  1224.65  149.706  1052.49  146.903   52.460   3.2138   48.627   3.4023 3.833794 4.680197 
1 1 1   15    9    7 o  149.161   4.6845  9926.97  620.451   0.0000   0.0000  9926.97  620.451  ?   ?   149.161   4.6845      ?      ? 
1 1 1   15    9    8 o  188.930   3.7217 15919.65  612.003 16098.55  968.658 15800.79  789.551  189.694   5.7508  188.165   4.7256 1.529419 7.443349 
1 1 1   15    9    9 o   61.515   2.1473  1656.37  109.933  1607.97  132.976  1760.86  195.391   60.139   2.4902   62.890   3.4989 -2.751076 4.294604 
1 1 1   15    9   10 o   55.707   1.6721  1379.51   82.695  1411.62  117.129  1347.59  116.769   56.354   2.3407   55.060   2.3884 1.294254 3.344183 
1 1 1   15    9   11 o   61.166   2.4869  1663.33  135.069   0.0000   0.0000  1663.33  135.069  ?   ?    61.166   2.4869      ?      ? 
1 1 1   15    9   12 o  100.245   3.3275  4473.61  296.182   0.0000   0.0000  4473.61  296.182  ?   ?   100.245   3.3275      ?      ? 
1 1 1   15    9   13 o   16.220   2.2262  133.375   20.934   99.945   58.058  138.371   22.443   14.791   4.2157   17.649   1.4321 -2.858515 4.452309 
1 1 1   15    9   14 o  177.142   4.8816 14293.65  715.653 13652.81  1249.99 14606.14  872.871  173.689   8.1049  180.594   5.4433 -6.904968 9.763131 
1 1 1   15    9   15 o   84.212   3.0053  3164.42  224.573  3241.45  324.909  3093.95  310.753   85.187   4.2954   83.237   4.2045 1.950211 6.010698 
1 1 1   15    9   16 o  109.696   3.1393  5343.21  285.991  5490.38  506.107  5274.17  346.640  110.659   5.1507  108.732   3.5903 1.926819 6.278583 
1 1 1   15    9   17 o   39.807   1.7683  677.030   52.439  758.280  112.788  654.623   59.230   41.241   3.0800   38.373   1.7383 2.867706 3.536679 
1 1 1   15    9   18 o   56.606   2.1338  1411.94   99.838  1477.01  179.078  1382.60  120.262   57.494   3.5078   55.719   2.4308 1.775402 4.267689 
1 1 1   15    9   19 o   30.563   1.9849  425.780   48.343  395.142   89.609  438.358   57.416   29.740   3.3933   31.386   2.0602 -1.645756 3.969748 
1 1 1   15    9   20 o   67.475   2.3602  1994.37  133.731  2161.80  234.374  1913.54  162.842   69.462   3.8000   65.488   2.8004 3.973923 4.720369 
1 1 1   15    9   21 o   62.081   2.3937  1798.91  118.219  1555.84  215.184  1904.00  141.484   58.822   4.1199   65.341   2.4386 -6.518440 4.787486 
1 1 1   15    9   22 o   86.368   3.1389  3339.57  240.717   0.0000   0.0000  3339.57  240.717  ?   ?    86.368   3.1389      ?      ? 
1 1 1   15    9   23 o   39.304   2.0920  688.636   73.011   0.0000   0.0000  688.636   73.011  ?   ?    39.304   2.0920      ?      ? 
1 1 1   15    9   24 o  100.339   3.2115  4704.53  261.017  4195.25  464.051  4940.22  315.691   95.793   5.4556  104.885   3.3897 -9.092323 6.422934 
1 1 1   15    9   25 o   59.748   2.5706  1600.03  135.778  1686.79  203.644  1530.59  182.181   61.172   3.7491   58.324   3.5178 2.848595 5.141108 
1 1 1   15    9   26 o   14.306   3.0643   88.099   39.708  110.807   72.270   78.280   47.523   15.559   4.7746   13.053   3.8422 2.505604 6.128586 
1 1 1   15    9   27 f   20.962   1.6099  199.451   27.480  188.414   49.332  204.417   33.089   20.507   2.7092   21.417   1.7400 -0.9101048 3.219779 
1 1 1   15    9   28 o   61.545   2.1855  1682.09  115.282  1618.91  144.002  1794.85  192.375   60.060   2.7002   63.030   3.4373 -2.969757 4.371037 
1 1 1   15    9   29 o   25.524   1.7209  285.457   38.560  340.036   60.184  247.449   50.223   27.546   2.4606   23.503   2.4065 4.042814 3.441789 
1 1 1   15    9   30 o   66.532   2.8776  2036.12  168.389  1864.01  248.708  2181.80  228.811   63.766   4.3926   69.298   3.7185 -5.532188 5.755195 
1 1 1   15    9   31 o   36.607   2.3965  662.052   56.981  528.361  133.524  691.820   63.007   33.861   4.4409   39.352   1.8032 -5.490440 4.793003 
1 1 1   15    9   32 o   17.384   2.6521  129.995   35.045  172.286   72.668  117.179   40.004   18.923   4.4070   15.846   2.9518 3.077364 5.304172 
1 1 1   15    9   33 o   59.918   1.9462  1628.16  102.718  1626.84  155.230  1629.18  137.001   59.816   2.9226   60.019   2.5707 -0.2032814 3.892313 
1 1 1   15    9   34 o   51.121   1.8572  1181.99   82.459  1198.52  131.327  1171.23  105.946   51.307   2.8827   50.935   2.3425 0.3718758 3.714469 
1 1 1   15    9   35 o   50.560   1.8042  1162.80   80.604  1113.19  118.393  1205.67  110.045   49.492   2.6941   51.629   2.4004 -2.137863 3.608351 
1 1 1   15   10    0 o   5.9632   2.4744   18.378   21.615   5.2668   40.255   23.689   25.623   5.7734   3.6537   6.1530   3.3377 -0.000000 0.000000 
1 1 1   15   10    1 o  160.430   4.4256 11750.41  589.265 12197.18  723.571 10870.58  1015.40  165.308   4.9295  155.553   7.3515 9.754333 8.851209 
1 1 1   15   10    2 o  230.697   6.1611 24251.19  1184.19 24706.57  1452.14 23347.21  2045.98  234.646   6.9696  226.749   10.162 7.896515 12.32227 
1 1 1   15   10    3 f  139.905   4.4562  8728.38  553.589  8728.38  553.589   0.0000   0.0000  139.905   4.4562  ?   ?       ?      ? 
1 1 1   15   10    4 o  133.024   2.9846  7890.12  352.343  7585.26  497.954  8195.79  498.624  130.439   4.2993  135.608   4.1410 -5.168152 5.969216 
1 1 1   15   10    5 o  187.386   4.6916 15832.72  674.953 15570.13  1344.85 15921.13  780.347  185.868   8.1487  188.903   4.6522 -3.035660 9.383178 
1 1 1   15   10    6 o  119.875   3.4330  6420.90  342.922  6397.13  598.475  6432.51  418.422  119.597   5.6356  120.154   3.9218 -0.5573578 6.865935 
1 1 1   15   10    7 o   50.184   2.3005  1134.33  101.279  1263.81  138.687  986.380  148.249   53.301   2.9303   47.067   3.5472 6.233780 4.601047 
1 1 1   15   10    8 o   21.426   2.9699  204.204   56.502   0.0000   0.0000  204.204   56.502  ?   ?    21.426   2.9699      ?      ? 
1 1 1   15   10    9 o  108.425   2.5516  5235.04  245.562  5058.52  346.812  5412.53  347.745  106.587   3.6644  110.263   3.5518 -3.676247 5.103230 
1 1 1   15   10   10 o  107.427   2.9486  4996.61  270.059  5663.05  461.891  4650.46  332.887  112.665   4.6170  102.189   3.6687 10.47683 5.897134 
1 1 1   15   10   11 o  138.749   3.8025  8601.26  443.328  8633.74  762.223  8584.65  544.992  138.786   6.1852  138.713   4.4247 0.7225037E-01 7.604917 
1 1 1   15   10   12 o  124.009   3.2103  6765.08  305.526  7068.53  618.883  6667.30  351.322  125.648   5.5471  122.369   3.2333 3.278259 6.420671 
1 1 1   15   10   13 o   31.633   1.7878  438.298   39.052  455.976   91.478  434.358   43.185   31.999   3.2196   31.267   1.5554 0.7312050 3.575647 
1 1 1   15   10   14 o   48.331   1.8837  1041.69   76.352  1032.62  131.440  1046.31   93.800   48.153   3.0741   48.508   2.1777 -0.3553200 3.767321 
1 1 1   15   10   15 o   56.148   2.2064  1439.60   98.824  1323.98  182.442  1487.61  117.565   54.466   3.7724   57.829   2.2895 -3.362980 4.412777 
1 1 1   15   10   16 o  205.406   6.4613 19393.77  1177.98 18945.38  1675.48 19832.08  1656.52  202.934   9.2982  207.878   8.9744 -4.943207 12.92267 
1 1 1   15   10   17 o   51.810   2.1779  1231.87   91.670  1110.12  163.106  1288.08  110.831   49.830   3.6863   53.789   2.3205 -3.958694 4.355881 
1 1 1   15   10   18 o   50.666   2.2202  1173.52   91.640  1074.06  162.978  1219.50  110.817   49.002   3.7457   52.331   2.3849 -3.328529 4.440468 
1 1 1   15   10   19 o   7.5534   2.0821   17.551   16.041   2.6819   42.472   20.025   17.324   8.1414   3.4337   6.9654   2.3558 1.176006 4.164194 
1 1 1   15   10   20 o  145.829   4.2082  9812.41  505.325  9327.10  888.181 10044.69  614.470  142.407   7.0240  149.251   4.6366 -6.844086 8.416319 
1 1 1   15   10   21 o   13.296   2.3039   93.494   26.499   37.364   53.174  112.040   30.565   10.737   4.0644   15.856   2.1710 -5.118922 4.607872 
1 1 1   15   10   22 o   33.806   1.6865  508.681   50.624   0.0000   0.0000  508.681   50.624  ?   ?    33.806   1.6865      ?      ? 
1 1 1   15   10   23 o   83.304   2.7347  3164.26  185.329  3024.44  333.914  3226.51  222.794   81.713   4.6021   84.895   2.9555 -3.182022 5.469431 
1 1 1   15   10   24 o   66.290   2.4959  2046.39  131.912  1814.29  240.769  2145.94  157.685   63.302   4.2835   69.278   2.5633 -5.976044 4.991879 
1 1 1   15   10   25 o   51.846   2.2444  1205.53  103.210  1235.29  150.212  1178.92  142.051   52.442   3.2258   51.250   3.1215 1.191673 4.488853 
1 1 1   15   10   26 o   53.055   2.3660  1266.24  111.460  1258.02  157.635  1274.46  157.621   52.881   3.3571   53.230   3.3348 -0.3489418 4.731968 
1 1 1   15   10   27 o   44.148   2.0212  901.738   68.236  822.252  133.995  929.568   79.287   42.662   3.5372   45.635   1.9567 -2.973286 4.042361 
1 1 1   15   10   28 o   38.926   1.9414  676.167   66.286  654.218   86.611  707.200  102.986   38.198   2.5536   39.654   2.9249 -1.455986 3.882710 
1 1 1   15   10   29 o   92.031   2.4564  3834.45  200.703  3812.30  280.962  3857.53  286.802   91.773   3.4479   92.289   3.4998 -0.5158768 4.912899 
1 1 1   15   10   30 o   55.393   1.8818  1393.82   91.278  1273.59  137.327  1488.98  122.171   53.164   2.9091   57.623   2.3878 -4.458614 3.763527 
1 1 1   15   10   31 o   35.153   2.5252  550.369   77.190  623.031  125.076  505.669   98.100   36.923   3.8150   33.382   3.3096 3.541046 5.050456 
1 1 1   15   10   32 o   67.139   2.4463  2038.28  142.576  1946.46  181.649  2185.63  230.098   65.380   3.1290   68.898   3.7612 -3.518188 4.892526 
1 1 1   15   10   33 o   33.812   1.7887  509.911   52.583  549.091   84.587  485.234   67.130   34.806   2.7369   32.817   2.3037 1.988262 3.577420 
1 1 1   15   10   34 o   27.581   1.8884  338.241   44.673  372.054   74.838  319.523   55.681   28.564   2.9506   26.598   2.3576 1.966183 3.776840 
1 1 1   15   10   35 f   40.261   1.8296  728.285   64.066  773.376  102.651  699.514   81.997   41.192   2.8065   39.329   2.3480 1.863136 3.659167 
1 1 1   15   11    0 o   50.753   2.2965  1147.27  101.953  1315.06  152.885  1012.90  136.817   54.110   3.2078   47.397   3.2872 -0.000000 0.000000 
1 1 1   15   11    1 o  137.770   3.0898  8465.23  377.890  8256.42  534.310  8674.21  534.524  136.062   4.4225  139.477   4.3160 -3.415024 6.179505 
1 1 1   15   11    2 o  160.071   4.2105 11339.67  568.571 11063.35  698.216 11883.59  979.594  157.403   4.9957  162.740   6.7790 -5.336990 8.420918 
1 1 1   15   11    3 o   97.547   2.8364  4220.06  233.451  4175.80  287.596  4305.55  399.724   96.856   3.3440   98.238   4.5824 -1.381561 5.672844 
1 1 1   15   11    4 o  190.717   4.0785 16279.83  690.153 15545.43  975.500 17015.82  976.549  186.376   5.8946  195.057   5.6383 -8.681244 8.156977 
1 1 1   15   11    5 o   86.987   2.7083  3394.33  194.657  3436.64  236.318  3305.04  343.301   87.890   3.0281   86.084   4.4912 1.805794 5.416686 
1 1 1   15   11    6 o   98.311   3.3696  4319.08  293.546  4442.06  406.061  4184.46  424.850   99.798   4.5823   96.825   4.9416 2.972908 6.739183 
1 1 1   15   11    7 o  167.956   4.5843 12710.98  640.733 12423.97  1115.12 12852.44  782.867  166.262   7.5534  169.650   5.1970 -3.387192 9.168563 
1 1 1   15   11    8 o  107.560   3.6526  5167.10  348.840  5196.40  492.939  5137.71  493.729  107.868   5.1466  107.252   5.1844 0.6155624 7.305123 
1 1 1   15   11    9 o   65.029   2.0984  1933.04  105.654  1775.31  204.449  1990.51  123.410   63.135   3.6470   66.924   2.0767 -3.789158 4.196814 
1 1 1   15   11   10 o   92.404   2.5876  3833.35  185.011  3744.15  364.150  3864.39  214.800   91.594   4.4774   93.214   2.5952 -1.620331 5.175160 
1 1 1   15   11   11 o   98.940   2.7617  4443.01  210.073  4207.44  414.089  4524.65  243.771   97.033   4.8060  100.846   2.7223 -3.813255 5.523491 
1 1 1   15   11   12 o   80.638   2.0698  2894.33  148.160  2804.12  208.738  2985.92  210.330   79.369   2.9619   81.906   2.8920 -2.537384 4.139599 
1 1 1   15   11   13 o   95.852   2.9436  4149.21  233.382  3972.31  408.768  4234.76  284.268   94.216   4.8862   97.489   3.2839 -3.273872 5.887145 
1 1 1   15   11   14 o   84.209   2.8519  3311.80  192.348  2819.18  344.731  3534.49  231.783   79.335   4.8936   89.083   2.9302 -9.748009 5.703804 
1 1 1   15   11   15 f   38.217   1.9749  665.485   57.347  621.502  114.628  680.169   66.230   37.322   3.4589   39.111   1.9071 -1.789181 3.949821 
1 1 1   15   11   16 o  101.628   2.8624  4604.65  258.303   0.0000   0.0000  4604.65  258.303  ?   ?   101.628   2.8624      ?      ? 
1 1 1   15   11   17 o   37.137   2.0057  623.170   60.328  594.516  109.643  635.612   72.248   36.483   3.3846   37.791   2.1530 -1.307903 4.011378 
1 1 1   15   11   18 o   87.659   2.9471  3536.97  212.105  3195.73  370.311  3703.58  258.755   84.251   4.9500   91.067   3.1999 -6.816193 5.894270 
1 1 1   15   11   19 o   21.107   2.2692  208.389   35.798  190.264   69.367  214.969   41.793   20.244   4.0008   21.969   2.1424 -1.725189 4.538331 
1 1 1   15   11   20 o   46.878   2.0486  978.712   76.915  989.965  144.570  974.269   90.837   46.999   3.4642   46.757   2.1879 0.2423515 4.097275 
1 1 1   15   11   21 o   98.367   3.3255  4337.80  290.461   0.0000   0.0000  4337.80  290.461  ?   ?    98.367   3.3255      ?      ? 
1 1 1   15   11   22 o   99.503   3.1356  4511.23  259.711  4374.94  450.281  4579.18  317.922   98.042   5.1723  100.963   3.5463 -2.921135 6.271298 
1 1 1   15   11   23 o   34.852   1.9591  534.583   54.058  563.474  104.547  524.040   63.155   35.423   3.3238   34.280   2.0748 1.143555 3.918261 
1 1 1   15   11   24 o   32.584   2.4003  470.218   67.925  510.649  109.818  445.166   86.444   33.667   3.6735   31.501   3.0904 2.165762 4.800573 
1 1 1   15   11   25 o   57.867   2.6260  1513.11  133.816  1495.39  201.941  1526.98  178.677   57.501   3.9551   58.232   3.4556 -0.7308044 5.252040 
1 1 1   15   11   26 o   28.219   1.4699  355.604   36.817  366.276   51.984  344.863   52.150   28.647   2.0436   27.792   2.1133 0.8550529 2.939792 
1 1 1   15   11   27 o   44.570   1.8299  894.423   71.160  911.514   92.931  870.197  110.640   45.130   2.3190   44.010   2.8313 1.120602 3.659784 
1 1 1   15   11   28 o   85.426   2.2404  3293.69  169.503  3241.50  247.634  3339.70  232.508   84.737   3.2912   86.115   3.0407 -1.378326 4.480820 
1 1 1   15   11   29 o   21.498   1.8582  211.121   34.228  192.928   54.887  222.697   43.784   20.691   2.9875   22.305   2.2107 -1.614040 3.716499 
1 1 1   15   11   30 o   28.633   2.1205  397.494   42.698  324.947   91.201  417.859   48.320   26.679   3.8498   30.586   1.7792 -3.907322 4.241069 
1 1 1   15   11   31 o   40.467   1.9696  722.938   68.184  680.326   84.609  801.878  115.157   38.883   2.4506   42.050   3.0842 -3.167286 3.939205 
1 1 1   15   11   32 o   50.200   1.8015  1117.89   79.510  1307.38  123.281  982.929  104.041   53.761   2.5825   46.639   2.5123 7.122623 3.602922 
1 1 1   15   11   33 o   27.363   1.8792  334.652   44.160  358.263   73.348  321.227   55.307   28.044   2.9455   26.681   2.3345 1.362930 3.758416 
1 1 1   15   11   34 o   49.120   2.2747  1060.30   86.069  1202.36  175.972  1015.62   98.677   50.824   3.8993   47.416   2.3438 3.408413 4.549489 
1 1 1   15   12    0 o  162.234   5.0903 11818.83  729.891 11894.03  1042.17 11746.43  1022.55  162.731   7.2451  161.736   7.1521 -0.000000 0.000000 
1 1 1   15   12    1 o  218.366   4.7158 21379.00  914.238 20935.68  1292.76 21822.55  1293.09  216.079   6.7379  220.652   6.5999 -4.573380 9.431698 
1 1 1   15   12    2 o   62.596   1.7851  1742.63   99.173  1801.76  140.126  1683.29  140.378   63.662   2.4789   61.530   2.5694 2.131573 3.570211 
1 1 1   15   12    3 o   31.769   1.6693  438.264   45.582  410.043   56.870  488.965   76.227   30.376   2.1085   33.162   2.5887 -2.786654 3.338688 
1 1 1   15   12    4 o   65.396   2.6124  1901.49  151.695  1901.49  151.695   0.0000   0.0000   65.396   2.6124  ?   ?       ?      ? 
1 1 1   15   12    5 o  221.996   5.6742 21678.96  1062.40 20627.82  1297.98 23812.53  1849.23  214.461   6.8161  229.530   9.0733 -15.06946 11.34832 
1 1 1   15   12    6 o   75.302   2.0164  2526.64  134.542  2697.26  189.426  2352.93  191.129   77.878   2.7393   72.727   2.9597 5.150871 4.032825 
1 1 1   15   12    7 o   50.752   2.4618  1148.43  110.693  1238.74  156.748  1058.60  156.341   52.751   3.3465   48.754   3.6114 3.996960 4.923567 
1 1 1   15   12    8 o  186.940   5.8268 15651.03  967.200   0.0000   0.0000 15651.03  967.200  ?   ?   186.940   5.8268      ?      ? 
1 1 1   15   12    9 o  135.593   3.6857  8259.73  419.815  8110.98  718.179  8336.94  517.425  134.495   6.0137  136.691   4.2631 -2.196533 7.371459 
1 1 1   15   12   10 o  117.639   3.0868  6130.01  282.669  6278.63  557.718  6078.63  327.905  118.437   5.3032  116.841   3.1606 1.595978 6.173625 
1 1 1   15   12   11 o  216.600   5.7714 21153.77  1043.79 20947.11  1273.43 21576.89  1822.11  215.735   6.6476  217.464   9.4363 -1.728470 11.54277 
1 1 1   15   12   12 o   87.007   2.0034  3381.13  151.486  3316.68  239.061  3424.38  195.818   86.287   3.1202   87.728   2.5138 -1.441422 4.006823 
1 1 1   15   12   13 o  155.596   3.1194 10793.41  422.945 11001.58  668.317 10654.34  546.247  156.739   4.8020  154.452   3.9830 2.286118 6.238857 
1 1 1   15   12   14 o   96.015   3.2409  4111.45  276.306   0.0000   0.0000  4111.45  276.306  ?   ?    96.015   3.2409      ?      ? 
1 1 1   15   12   15 o   70.529   2.7605  2227.56  172.369  2201.75  252.879  2249.96  235.573   70.125   4.0612   70.934   3.7401 -0.8088760 5.521055 
1 1 1   15   12   16 o   67.144   2.3806  2018.39  132.216  2000.36  233.675  2026.88  160.353   66.849   3.9367   67.439   2.6778 -0.5897293 4.761102 
1 1 1   15   12   17 o   48.469   1.9168  1038.45   79.539  1080.60  132.437  1014.68   99.477   49.206   3.0311   47.731   2.3471 1.474705 3.833626 
1 1 1   15   12   18 o   32.875   2.4482  486.779   70.058  611.954  100.946  370.460   97.309   37.006   3.0720   28.743   3.8128 8.263412 4.896382 
1 1 1   15   12   19 o   18.974   2.4525  194.928   29.539  120.606   69.277  211.444   32.657   16.149   4.6058   21.799   1.6871 -5.650223 4.905065 
1 1 1   15   12   20 o   93.123   3.1875  3883.96  263.567   0.0000   0.0000  3883.96  263.567  ?   ?    93.123   3.1875      ?      ? 
1 1 1   15   12   21 o   57.124   2.3598  1456.26  119.697   0.0000   0.0000  1456.26  119.697  ?   ?    57.124   2.3598      ?      ? 
1 1 1   15   12   22 o  116.495   3.6940  6423.78  346.798  5588.70  616.584  6810.20  419.431  110.037   6.3106  122.952   3.8418 -12.91508 7.388023 
1 1 1   15   12   23 o  101.922   4.9369  4734.54  446.799   0.0000   0.0000  4734.54  446.799  ?   ?   101.922   4.9369      ?      ? 
1 1 1   15   12   24 o   29.795   1.7685  400.900   46.106  370.803   69.892  424.087   61.348   28.774   2.7355   30.816   2.2420 -2.041994 3.536927 
1 1 1   15   12   25 o   59.437   2.6787  1596.36  140.079  1586.90  212.525  1603.63  186.265   59.212   4.0422   59.662   3.5160 -0.4500732 5.357345 
1 1 1   15   12   26 o   28.700   1.9785  381.265   48.838  445.491   65.521  300.973   73.259   31.552   2.3386   25.847   3.1920 5.705381 3.957066 
1 1 1   15   12   27 o   26.757   2.3606  309.000   45.529  348.288  102.374  299.314   50.832   27.645   4.1705   25.869   2.2130 1.776459 4.721273 
1 1 1   15   12   28 o   28.511   1.5326  364.011   38.729  337.899   54.606  390.441   54.938   27.474   2.2384   29.548   2.0939 -2.074106 3.065143 
1 1 1   15   12   29 o   81.009   3.2738  3071.72  231.343  2546.64  337.017  3539.61  318.135   74.020   5.1276   87.998   4.0715 -13.97726 6.547505 
1 1 1   15   12   30 o   38.580   2.2047  702.290   66.222  612.197  124.728  737.656   78.146   36.591   3.8389   40.568   2.1694 -3.977398 4.409456 
1 1 1   15   12   31 o   92.616   2.4619  3944.37  201.386  3743.97  295.452  4118.27  275.227   90.236   3.6874   94.995   3.2629 -4.758705 4.923772 
1 1 1   15   12   32 f   13.590   3.1305   78.487   42.135  111.561   70.999   60.505   52.351   15.320   4.7376   11.859   4.0933 3.461105 6.260961 
1 1 1   15   12   33 f   40.750   2.5788  823.487   76.518  663.995  154.240  875.555   88.128   37.439   4.6397   44.062   2.2525 -6.623047 5.157591 
1 1 1   15   12   34 o   14.758   3.3686  100.121   47.272  108.642   87.125   96.566   56.276   15.334   5.2813   14.182   4.1830 1.151513 6.737176 
1 1 1   15   13    0 o  329.241   9.8933 49484.66  2875.85 52725.13  4078.82 46281.25  4055.43  340.296   13.547  318.185   14.421 -0.000000 0.000000 
1 1 1   15   13    1 o  143.721   3.1429  9212.94  401.012  9013.80  566.962  9412.31  567.272  142.159   4.4915  145.282   4.3974 -3.122406 6.285765 
1 1 1   15   13    2 o  104.415   2.4884  4854.99  230.665  4957.04  325.972  4752.65  326.447  105.517   3.4791  103.312   3.5586 2.204979 4.976726 
1 1 1   15   13    3 o   70.597   2.7369  2216.65  171.564  2216.65  171.564   0.0000   0.0000   70.597   2.7369  ?   ?       ?      ? 
1 1 1   15   13    4 o   61.868   2.4831  1701.92  136.409  1701.92  136.409   0.0000   0.0000   61.868   2.4831  ?   ?       ?      ? 
1 1 1   15   13    5 o   92.708   2.2778  3825.92  187.500  3825.86  264.136  3825.97  266.205   92.708   3.2087   92.708   3.2338 0.5645752E-03 4.555553 
1 1 1   15   13    6 o  164.486   4.6131 12501.32  622.961 11178.15  1084.08 13153.67  761.191  157.416   7.7558  171.555   4.9969 -14.13895 9.226149 
1 1 1   15   13    7 o   27.246   1.4832  329.765   35.847  309.500   50.028  351.148   51.390   26.386   2.1353   28.107   2.0591 -1.720592 2.966360 
1 1 1   15   13    8 o  107.520   3.6078  5151.98  344.447   0.0000   0.0000  5151.98  344.447  ?   ?   107.520   3.6078      ?      ? 
1 1 1   15   13    9 o   47.145   1.8843  987.857   78.882   0.0000   0.0000  987.857   78.882  ?   ?    47.145   1.8843      ?      ? 
1 1 1   15   13   10 o  153.877   4.1355 10570.62  537.199 10832.02  919.114 10434.98  662.055  155.051   6.6759  152.704   4.8827 2.347412 8.270932 
1 1 1   15   13   11 o   66.879   1.7230  1994.18  100.505  1967.95  157.135  2012.34  130.747   66.492   2.6614   67.266   2.1890 -0.7736053 3.446025 
1 1 1   15   13   12 o  134.876   2.8299  8174.48  331.042  7896.31  523.075  8360.34  427.563  132.855   4.4340  136.896   3.5174 -4.040863 5.659768 
1 1 1   15   13   13 o   72.564   1.9324  2343.81  124.437  2458.02  178.694  2236.29  173.386   74.280   2.7093   70.847   2.7562 3.433708 3.864809 
1 1 1   15   13   14 o   35.020   2.0744  582.228   52.687  485.611  108.983  611.696   60.188   32.954   3.7245   37.086   1.8277 -4.132668 4.148832 
1 1 1   15   13   15 o   66.296   2.6454  1967.90  155.235  1940.04  227.909  1992.02  212.021   65.837   3.8986   66.756   3.5769 -0.9187317 5.290842 
1 1 1   15   13   16 o   49.152   2.2265  1098.05   88.581  1030.96  160.440  1127.47  106.242   47.993   3.7649   50.312   2.3782 -2.318718 4.453083 
1 1 1   15   13   17 o   31.917   1.9993  465.438   47.392  435.208   97.869  474.698   54.166   31.175   3.5356   32.659   1.8678 -1.484745 3.998637 
1 1 1   15   13   18 o   8.9627   2.2213   13.002   16.898   68.379   45.887   4.3145   18.175   12.350   3.8070   5.5753   2.2898 6.774858 4.442547 
1 1 1   15   13   19 o   57.160   2.3804  1457.66  120.815   0.0000   0.0000  1457.66  120.815  ?   ?    57.160   2.3804      ?      ? 
1 1 1   15   13   20 o   89.424   3.1054  3581.90  246.576   0.0000   0.0000  3581.90  246.576  ?   ?    89.424   3.1054      ?      ? 
1 1 1   15   13   21 o  101.780   3.4157  4651.57  308.692   0.0000   0.0000  4651.57  308.692  ?   ?   101.780   3.4157      ?      ? 
1 1 1   15   13   22 o   31.849   2.0601  405.890   49.171  549.036  108.878  369.215   55.111   34.933   3.5102   28.765   2.1577 6.167543 4.120282 
1 1 1   15   13   23 o   20.899   2.6808  200.177   36.198  201.730   89.084  199.870   39.616   20.633   4.9298   21.164   2.1081 -0.5310497 5.361609 
1 1 1   15   13   24 o   50.379   2.4987  1120.35  110.576  1313.67  172.346  985.095  144.158   53.986   3.5953   46.773   3.4710 7.212517 4.997433 
1 1 1   15   13   25 o   14.409   2.9507  100.812   36.392   64.550   80.773  110.048   40.764   13.442   5.0260   15.376   3.0928 -1.934336 5.901421 
1 1 1   15   13   26 o   46.164   2.0716  986.309   81.796  1090.15  106.183  834.756  128.276   49.333   2.4240   42.995   3.3600 6.338394 4.143124 
1 1 1   15   13   27 o   90.808   3.0268  3813.72  221.237  3654.78  405.190  3881.23  264.075   88.876   5.1344   92.739   3.2068 -3.863113 6.053559 
1 1 1   15   13   28 o  101.861   3.4864  4702.10  315.335   0.0000   0.0000  4702.10  315.335  ?   ?   101.861   3.4864      ?      ? 
1 1 1   15   13   29 o   73.576   2.8031  2440.10  183.130   0.0000   0.0000  2440.10  183.130  ?   ?    73.576   2.8031      ?      ? 
1 1 1   15   13   30 o   45.530   2.3115  936.006   80.394  957.979  162.568  928.893   92.497   45.599   4.0151   45.462   2.2913 0.1363068 4.622921 
1 1 1   15   13   31 o   13.015   2.5702   89.726   22.392   15.738   83.474   95.463   23.244   11.433   4.8174   14.597   1.7933 -3.164732 5.140389 
1 1 1   15   13   32 o   78.529   4.2681  2889.26  297.612   0.0000   0.0000  2889.26  297.612  ?   ?    78.529   4.2681      ?      ? 
1 1 1   15   13   33 o   50.002   2.2530  1152.78   98.164  1184.53  128.284  1107.94  152.480   51.003   2.8327   49.002   3.5044 2.000591 4.506073 
1 1 1   15   14    0 o  145.408   4.6325  9491.41  595.143  9759.97  855.499  9239.56  828.470  147.408   6.5657  143.408   6.5370 -0.000000 0.000000 
1 1 1   15   14    1 o  112.900   2.6199  5680.43  262.626  5748.93  370.994  5611.62  371.826  113.586   3.6784  112.215   3.7317 1.370705 5.239852 
1 1 1   15   14    2 o  192.025   5.1277 16470.58  823.817 16204.69  1005.16 17014.61  1437.83  190.128   5.9540  193.922   8.3502 -3.794449 10.25548 
1 1 1   15   14    3 o   11.832   2.5674   53.377   25.322   45.766   28.463   82.271   55.457   10.071   2.9761   13.594   4.1843 -3.522835 5.134754 
1 1 1   15   14    4 o   32.369   2.1545  465.778   61.923  465.778   61.923   0.0000   0.0000   32.369   2.1545  ?   ?       ?      ? 
1 1 1   15   14    5 o  146.040   4.7798  9531.65  619.826  9531.65  619.826   0.0000   0.0000  146.040   4.7798  ?   ?       ?      ? 
1 1 1   15   14    6 o   80.631   2.1460  2901.26  153.043  2600.86  216.115  3203.44  216.757   76.423   3.1848   84.838   2.8774 -8.415718 4.292085 
1 1 1   15   14    7 o   40.226   1.7559  717.630   62.614  666.115   86.055  775.584   91.274   38.696   2.5045   41.756   2.4617 -3.060158 3.511772 
1 1 1   15   14    8 o   97.094   2.9102  4247.46  238.541  4083.69  401.719  4336.65  296.467   95.545   4.7351   98.642   3.3848 -3.096176 5.820457 
1 1 1   15   14    9 o   48.367   2.2256  1057.35   87.450  1004.62  157.954  1080.66  105.012   47.449   3.7490   49.285   2.3996 -1.836357 4.451228 
1 1 1   15   14   10 o   53.981   1.7072  1297.06   81.790  1313.78  114.336  1279.55  117.050   54.340   2.3696   53.623   2.4583 0.7169685 3.414454 
1 1 1   15   14   11 o   48.874   1.9275  1080.38   79.644  1008.15  132.641  1121.10   99.597   47.551   3.1414   50.197   2.2345 -2.645615 3.855076 
1 1 1   15   14   12 o   70.876   1.7589  2235.64  108.505  2244.98  171.472  2229.41  140.129   70.978   2.7207   70.774   2.2298 0.2035751 3.517733 
1 1 1   15   14   13 o   51.353   2.1570  1183.38   88.022  1160.99  166.333  1192.09  103.738   50.957   3.6761   51.748   2.2577 -0.7916832 4.314042 
1 1 1   15   14   14 o   40.166   1.5338  719.009   54.631  753.834   76.737  683.216   77.795   41.157   2.0998   39.175   2.2364 1.981422 3.067686 
1 1 1   15   14   15 o   56.070   2.4899  1400.94  123.963  1400.94  123.963   0.0000   0.0000   56.070   2.4899  ?   ?       ?      ? 
1 1 1   15   14   16 o   32.505   2.0357  489.445   43.969  445.421  104.415  498.935   48.477   31.519   3.7309   33.491   1.6301 -1.972889 4.071453 
1 1 1   15   14   17 f   21.109   2.6349  244.908   39.099  133.799   77.152  283.306   45.355   16.997   4.8650   25.221   2.0253 -8.223471 5.269704 
1 1 1   15   14   18 o   73.856   2.7874  2438.01  182.799   0.0000   0.0000  2438.01  182.799  ?   ?    73.856   2.7874      ?      ? 
1 1 1   15   14   19 o   38.247   2.1028  652.124   71.415   0.0000   0.0000  652.124   71.415  ?   ?    38.247   2.1028      ?      ? 
1 1 1   15   14   20 o   31.912   1.8502  479.336   49.033  376.163   80.006  541.401   62.053   28.972   3.1100   34.853   2.0051 -5.880594 3.700337 
1 1 1   15   14   21 o   60.583   2.6576  1639.65  142.044  1782.80  216.273  1531.06  188.367   62.859   3.8748   58.308   3.6383 4.551666 5.315156 
1 1 1   15   14   22 o   64.075   2.7427  1846.04  154.929  1913.82  235.266  1794.13  205.871   65.055   4.0728   63.095   3.6746 1.960159 5.485491 
1 1 1   15   14   23 f   30.279   2.5199  400.399   65.425  461.893  110.609  367.306   81.141   31.968   3.8967   28.590   3.1962 3.377424 5.039846 
1 1 1   15   14   24 o   42.060   2.1191  794.583   79.135  809.054  112.469  780.394  111.368   42.441   2.9844   41.679   3.0093 0.7625237 4.238202 
1 1 1   15   14   25 o   35.048   2.4758  553.756   72.987  560.466  125.347  550.314   89.775   35.107   4.0210   34.988   2.8897 0.1185303 4.951630 
1 1 1   15   14   26 o   21.329   2.6023  182.065   37.927  258.738   92.149  166.428   41.616   23.385   4.6017   19.273   2.4318 4.112179 5.204686 
1 1 1   15   14   27 o   50.678   2.4166  1195.65   93.293  1096.43  184.191  1229.88  108.198   48.961   4.2368   52.394   2.3257 -3.433903 4.833128 
1 1 1   15   14   28 o   20.321   2.3249  185.187   41.950   0.0000   0.0000  185.187   41.950  ?   ?    20.321   2.3249      ?      ? 
1 1 1   15   14   29 f   22.795   1.8717  239.167   36.428  213.875   58.471  255.211   46.571   21.736   3.0295   23.853   2.1988 -2.116505 3.743324 
1 1 1   15   14   30 o   19.250   1.7342  155.395   26.190  193.241   53.194  143.286   30.090   20.624   2.9047   17.877   1.8956 2.747828 3.468485 
1 1 1   15   14   31 o   61.156   1.9514  1697.23  105.084  1688.86  158.876  1703.75  140.108   60.936   2.9363   61.375   2.5709 -0.4390640 3.902722 
1 1 1   15   14   32 o   18.185   2.1693  141.684   32.831  192.920   58.284  117.871   39.735   20.521   3.1986   15.849   2.9314 4.671980 4.338635 
1 1 1   15   14   33 o   46.497   2.5496  990.408  104.178  1082.33  161.696  925.173  136.219   48.225   3.7761   44.769   3.4267 3.456161 5.099153 
1 1 1   15   15    0 o   49.086   2.4753  1091.06  104.872  1069.84  162.539  1106.20  137.266   48.591   3.8216   49.582   3.1469 -0.000000 0.000000 
1 1 1   15   15    1 o  112.728   2.6465  5666.69  264.855  5782.70  374.424  5550.51  374.699  113.887   3.7026  111.567   3.7823 2.320053 5.292921 
1 1 1   15   15    2 f   70.768   2.5460  2293.74  145.527  2388.39  174.977  2081.36  262.098   73.264   2.6897   68.272   4.3235 4.991959 5.091904 
1 1 1   15   15    3 o  125.470   3.4579  6858.04  364.033  6505.85  441.950  7601.22  642.000  120.728   4.1227  130.213   5.5526 -9.484627 6.915766 
1 1 1   15   15    4 o  104.763   2.4903  4892.50  231.656  4851.64  327.115  4933.61  328.109  104.323   3.5313  105.203   3.5124 -0.8799133 4.980654 
1 1 1   15   15    5 o  142.129   4.0001  9202.54  473.939  9481.71  583.162  8659.43  813.384  145.633   4.5097  138.626   6.6080 7.006912 8.000145 
1 1 1   15   15    6 o   42.815   2.1031  815.498   79.626  718.161  110.404  921.016  114.951   40.150   3.0968   45.481   2.8464 -5.330364 4.206214 
1 1 1   15   15    7 f  183.042   4.9248 15083.02  758.955 15336.93  1302.44 14952.48  933.897  183.693   7.9851  182.391   5.7665 1.301208 9.849589 
1 1 1   15   15    8 o  135.464   3.1276  8214.19  375.929  8537.60  530.166  7887.15  533.134  138.170   4.3213  132.757   4.5227 5.413406 6.255221 
1 1 1   15   15    9 o  103.501   3.2083  4849.62  274.135  4658.46  482.100  4940.96  333.256  101.801   5.3333  105.201   3.5676 -3.399872 6.416544 
1 1 1   15   15   10 f   82.776   4.5534  3073.43  334.677   0.0000   0.0000  3073.43  334.677  ?   ?    82.776   4.5534      ?      ? 
1 1 1   15   15   11 o   55.888   1.7850  1391.99   88.538  1421.69  124.203  1361.30  126.246   56.498   2.4758   55.278   2.5721 1.219936 3.570039 
1 1 1   15   15   12 o   22.659   1.6851  228.298   33.905   0.0000   0.0000  228.298   33.905  ?   ?    22.659   1.6851      ?      ? 
1 1 1   15   15   13 o   97.001   2.3381  4203.91  201.341  4289.94  284.172  4117.19  285.309   98.005   3.2655   95.997   3.3471 2.008087 4.676204 
1 1 1   15   15   14 o   54.445   1.7140  1321.37   82.839  1352.60  116.959  1289.94  117.346   55.094   2.3908   53.797   2.4565 1.296864 3.427901 
1 1 1   15   15   15 o   49.493   1.6137  1090.68   70.860  1115.96  102.711  1067.73   97.885   50.037   2.3118   48.948   2.2521 1.088337 3.227430 
1 1 1   15   15   16 o   36.802   2.0473  602.629   66.694  540.446   91.254  673.927   97.715   34.769   2.9559   38.836   2.8336 -4.067863 4.094661 
1 1 1   15   15   17 o   59.523   2.4374  1581.19  128.825   0.0000   0.0000  1581.19  128.825  ?   ?    59.523   2.4374      ?      ? 
1 1 1   15   15   18 o   45.989   2.0802  942.760   84.944   0.0000   0.0000  942.760   84.944  ?   ?    45.989   2.0802      ?      ? 
1 1 1   15   15   19 o   29.593   2.0910  399.892   43.756  379.184   96.900  405.196   49.041   29.025   3.7599   30.161   1.8312 -1.136223 4.182078 
1 1 1   15   15   20 o   14.141   3.1606   75.618   40.977  130.145   79.019   55.561   47.925   16.759   4.9604   11.522   3.9182 5.237071 6.321236 
1 1 1   15   15   21 o   56.963   2.7764  1497.59  136.831  1281.58  208.712  1660.41  181.207   53.151   4.4223   60.774   3.3579 -7.622898 5.552722 
1 1 1   15   15   22 o   60.588   2.5739  1654.55  138.398  1685.05  199.636  1626.33  192.034   61.116   3.6788   60.061   3.6008 1.054161 5.147720 
1 1 1   15   15   23 o   11.171   2.2709   66.599   14.292 -24.1283   75.490   69.972   14.555   9.8018   4.3496   12.540   1.3071 -2.738569 4.541731 
1 1 1   15   15   24 o   26.090   2.7434  313.886   55.843  311.677  103.456  314.794   66.336   25.709   4.7054   26.471   2.8222 -0.7627068 5.486832 
1 1 1   15   15   25 o   42.244   2.3879  839.564   75.032  743.488  151.898  870.573   86.296   40.370   4.2375   44.118   2.2029 -3.748085 4.775897 
1 1 1   15   15   26 o   46.052   1.7128  958.778   68.592  908.760  106.939  993.740   89.407   44.973   2.6779   47.131   2.1364 -2.157551 3.425680 
1 1 1   15   15   27 o   54.372   2.4584  1349.50  117.495  1273.20  176.053  1410.78  157.773   52.883   3.7493   55.861   3.1808 -2.978527 4.916745 
1 1 1   15   15   28 o   17.279   2.9362  135.340   35.280  141.398   89.421  134.223   38.394   17.280   5.3124   17.278   2.5026 0.2243042E-02 5.872323 
1 1 1   15   15   29 o   49.426   1.7768  1105.08   76.450  1087.62  120.029  1117.00   99.167   49.015   2.7578   49.837   2.2410 -0.8211555 3.553524 
1 1 1   15   15   30 o   29.600   1.7402  404.604   41.654  372.758   75.022  418.797   50.083   28.631   2.9510   30.569   1.8451 -1.937527 3.480332 
1 1 1   15   15   31 o   6.6111   2.0859 -10.3052   22.461  -7.7364   42.347 -11.3108   26.495   7.5456   3.3064   5.6766   2.5439 1.868998 4.171780 
1 1 1   15   15   32 o   46.857   2.0975  1003.69   84.045  1005.60  105.697  1000.40  138.594   47.099   2.5274   46.616   3.3483 0.4833984 4.195100 
1 1 1   15   16    0 f  254.200   8.2204 29699.57  1835.58 26378.97  2610.84 32945.23  2581.21  239.517   12.351  268.883   10.851 -0.000000 0.000000 
1 1 1   15   16    1 o   98.431   3.1382  4399.62  253.592  4515.28  307.449  4153.44  448.532  100.628   3.4409   96.234   5.2490 4.393677 6.276304 
1 1 1   15   16    2 o   45.653   2.1323  923.108   79.417  914.984   94.911  942.076  145.036   45.350   2.3569   45.956   3.5542 -0.6061287 4.264687 
1 1 1   15   16    3 o  204.207   4.4561 18795.67  807.719 19346.33  1141.70 18243.89  1142.87  207.248   6.2041  201.165   6.3982 6.083099 8.912235 
1 1 1   15   16    4 o   60.945   1.8374  1653.95   99.380  1715.36  140.513  1592.50  140.577   62.081   2.5490   59.810   2.6470 2.270382 3.674795 
1 1 1   15   16    5 o  128.726   3.6351  7469.31  393.747  7324.94  670.765  7545.22  486.360  127.552   5.9224  129.901   4.2166 -2.349403 7.270110 
1 1 1   15   16    6 o   37.191   1.9092  621.682   62.277  573.390   93.506  660.182   83.489   35.870   2.9358   38.511   2.4415 -2.641426 3.818333 
1 1 1   15   16    7 o   17.431   1.9180  125.858   27.858   96.427   34.074  185.183   48.378   14.473   2.7520   20.388   2.6723 -5.914847 3.835997 
1 1 1   15   16    8 o   77.907   2.4476  2649.44  162.671  2500.72  201.133  2930.69  276.596   74.875   3.0253   80.939   3.8486 -6.064476 4.895286 
1 1 1   15   16    9 o   81.043   2.1380  2929.89  153.723  2769.44  215.864  3094.98  218.963   78.784   3.0857   83.302   2.9603 -4.518250 4.276078 
1 1 1   15   16   10 o   78.721   2.7330  2823.14  175.971  2642.04  312.545  2907.19  212.928   76.712   4.5885   80.730   2.9704 -4.018776 5.465981 
1 1 1   15   16   11 o   42.202   2.3863  801.353   88.038  761.399  135.105  830.837  116.062   41.256   3.6881   43.149   3.0292 -1.893116 4.772660 
1 1 1   15   16   12 o   51.923   2.4041  1201.19  110.837   0.0000   0.0000  1201.19  110.837  ?   ?    51.923   2.4041      ?      ? 
1 1 1   15   16   13 o   98.608   2.9132  4350.20  243.901  4433.35  411.627  4305.21  302.776   99.162   4.6749   98.054   3.4775 1.108650 5.826478 
1 1 1   15   16   14 o   12.806   1.2969   73.459   14.471   70.475   22.517   75.559   18.889   12.580   2.0158   13.032   1.6323 -0.4528275 2.593854 
1 1 1   15   16   15 f   21.598   1.3683  206.323   25.806  215.434   40.725  200.209   33.359   21.988   2.0858   21.208   1.7715 0.7805767 2.736561 
1 1 1   15   16   16 o   97.044   4.6814  4263.38  403.394  4263.38  403.394   0.0000   0.0000   97.044   4.6814  ?   ?       ?      ? 
1 1 1   15   16   17 o   86.649   3.0945  3397.06  237.115  3019.92  332.378  3787.90  338.364   81.672   4.5832   91.626   4.1589 -9.954025 6.188908 
1 1 1   15   16   18 o   12.795   2.3215   88.987   27.864   8.3227   58.700  112.448   31.658   9.7153   4.0636   15.875   2.2459 -6.159505 4.642909 
1 1 1   15   16   19 o   69.736   4.2987  2202.58  266.185  2202.58  266.185   0.0000   0.0000   69.736   4.2987  ?   ?       ?      ? 
1 1 1   15   16   20 o   69.704   2.8988  2200.30  178.310  2174.69  266.423  2221.07  239.980   69.260   4.3321   70.147   3.8528 -0.8865280 5.797572 
1 1 1   15   16   21 o   41.249   2.3160  733.417   80.215  862.193  142.758  674.000   96.970   43.718   3.6776   38.780   2.8161 4.937218 4.631919 
1 1 1   15   16   22 o   92.723   2.9979  3921.66  225.175  3862.22  411.416  3947.08  269.051   91.784   5.0481   93.663   3.2350 -1.879486 5.995768 
1 1 1   15   16   23 o   46.487   2.4675  955.255   99.685  1079.88  161.821  879.039  126.547   48.817   3.7332   44.157   3.2275 4.660004 4.934909 
1 1 1   15   16   24 o   48.657   2.1350  986.939   82.261  1244.22  165.023  901.869   94.892   52.438   3.5442   44.877   2.3813 7.560936 4.269907 
1 1 1   15   16   25 o   42.919   2.4073  879.833   73.652  754.498  156.546  915.463   83.467   40.592   4.3433   45.247   2.0775 -4.654942 4.814569 
1 1 1   15   16   26 o   30.260   1.6881  413.475   44.857  388.610   67.449  433.194   60.065   29.413   2.5826   31.107   2.1746 -1.694170 3.376180 
1 1 1   15   16   27 o   64.324   1.9744  1876.24  111.840  1764.25  166.120  1969.08  151.255   62.485   2.9941   66.163   2.5746 -3.678337 3.948777 
1 1 1   15   16   28 o   49.313   2.3273  1093.52   88.674  1138.30  177.020  1078.52  102.455   49.668   4.0138   48.957   2.3569 0.7113228 4.654647 
1 1 1   15   16   29 o   45.016   1.7503  918.955   68.038  898.592  109.086  931.920   87.044   44.514   2.7599   45.519   2.1536 -1.005318 3.500690 
1 1 1   15   16   30 o   18.390   2.1740  153.480   33.046  167.899   56.686  146.058   40.672   18.820   3.5216   17.961   2.5502 0.8589840 4.348043 
1 1 1   15   16   31 o   38.747   2.1074  682.754   72.075  662.340   96.222  708.849  108.792   38.138   2.8414   39.356   3.1132 -1.217678 4.214888 
1 1 1   15   17    0 o   53.956   3.8836  1317.05  183.846  1317.05  183.846   0.0000   0.0000   53.956   3.8836   53.956   3.8836 -0.000000 0.000000 
1 1 1   15   17    1 o  110.864   3.2836  5481.00  302.633  5421.70  367.402  5606.13  533.732  110.134   3.7570  111.594   5.3864 -1.460747 6.567168 
1 1 1   15   17    2 o   22.886   1.5883  233.262   32.256  238.995   45.193  227.309   46.052   23.174   2.1962   22.598   2.2951 0.5761089 3.176581 
1 1 1   15   17    3 o   56.339   1.7778  1413.53   88.931  1399.43  125.166  1427.91  126.376   56.055   2.5147   56.622   2.5136 -0.5676956 3.555546 
1 1 1   15   17    4 o  119.363   4.0145  6433.33  424.809  6488.85  586.002  6371.84  616.715  119.966   5.5012  118.761   5.8483 1.204857 8.029033 
1 1 1   15   17    5 o   69.964   2.3010  2156.51  138.180  2295.60  229.748  2077.68  172.960   71.664   3.6105   68.264   2.8535 3.399628 4.601947 
1 1 1   15   17    6 o  161.662   3.6289 11764.18  520.826 11480.43  735.155 12050.12  737.971  159.682   5.1849  163.642   5.0788 -3.960129 7.257872 
1 1 1   15   17    7 o   68.013   2.6985  2061.64  162.968  2061.64  162.968   0.0000   0.0000   68.013   2.6985  ?   ?       ?      ? 
1 1 1   15   17    8 o   26.363   1.8343  312.788   40.655  319.647   50.308  299.879   69.021   26.800   2.1141   25.926   2.9982 0.8737259 3.668592 
1 1 1   15   17    9 o   43.867   1.6389  857.808   63.775  887.021   89.313  827.416   91.096   44.633   2.2536   43.100   2.3803 1.532909 3.277875 
1 1 1   15   17   10 o   43.403   1.8639  809.795   69.381  732.168   85.911  955.364  117.647   40.537   2.3868   46.268   2.8636 -5.731812 3.727859 
1 1 1   15   17   11 o   41.727   2.4991  781.920   92.337  738.042  133.004  822.744  128.291   40.577   3.6915   42.876   3.3697 -2.299362 4.998199 
1 1 1   15   17   12 o   58.986   2.2859  1542.30  110.605  1519.10  132.588  1595.40  200.567   58.350   2.5591   59.622   3.7885 -1.272068 4.571830 
1 1 1   15   17   13 o   60.037   2.1301  1631.27  108.648  1543.36  179.623  1682.00  136.437   58.678   3.4475   61.395   2.5027 -2.717567 4.260131 
1 1 1   15   17   14 o   52.650   1.5276  1250.69   69.697  1161.87  109.148  1311.83   90.566   51.027   2.4090   54.274   1.8793 -3.246807 3.055292 
1 1 1   15   17   15 o   19.783   1.7208  176.790   29.785  159.856   44.808  190.195   39.868   18.913   2.6681   20.653   2.1740 -1.739515 3.441687 
1 1 1   15   17   16 o   35.399   1.8820  594.753   54.656  456.839   90.656  673.511   68.507   31.922   3.1983   38.876   1.9846 -6.953526 3.763982 
1 1 1   15   17   17 f   78.575   2.5374  2676.70  167.983  2476.97  204.031  3096.98  295.966   74.325   3.0916   82.825   4.0244 -8.500328 5.074760 
1 1 1   15   17   18 o   46.050   1.9537  912.798   77.396  812.967   96.165  1096.38  130.404   42.642   2.5398   49.457   2.9695 -6.814789 3.907448 
1 1 1   15   17   19 o   41.185   2.5535  768.116   91.162  746.444  144.421  782.471  117.538   40.630   4.0031   41.740   3.1713 -1.110134 5.107072 
1 1 1   15   17   20 o   61.782   2.1921  1673.23  112.239  1827.19  202.123  1604.58  134.960   63.674   3.5750   59.890   2.5378 3.783207 4.384169 
1 1 1   15   17   21 o   17.646   2.8625  143.709   33.941  139.339   87.445  144.484   36.829   17.315   5.2396   17.978   2.3071 -0.6627026 5.725024 
1 1 1   15   17   22 o   50.439   2.3762  1149.12  106.359  1118.97  151.602  1178.34  149.255   49.770   3.4305   51.108   3.2889 -1.338924 4.752383 
1 1 1   15   17   23 o   66.557   2.3552  1902.58  127.198  2243.20  241.682  1772.08  149.592   70.280   3.8728   62.833   2.6812 7.446838 4.710389 
1 1 1   15   17   24 o   22.745   1.7468  230.810   35.068  242.646   53.063  221.632   46.728   23.251   2.5702   22.240   2.3662 1.011219 3.493569 
1 1 1   15   17   25 o   14.395   3.0064   96.821   37.186   0.0000   0.0000   96.821   37.186  ?   ?    14.395   3.0064      ?      ? 
1 1 1   15   17   26 o   21.289   2.1151  217.386   36.431  173.543   59.129  244.213   46.253   19.238   3.5936   23.339   2.2318 -4.101416 4.230240 
1 1 1   15   17   27 o   9.0897   1.6400   43.010   14.201   10.957   26.601   55.787   16.795   7.0076   2.8094   11.172   1.6930 -4.164205 3.280072 
1 1 1   15   17   28 o   23.815   1.9028  254.288   39.082  268.127   64.016  246.066   49.345   24.274   2.9700   23.356   2.3793 0.9180069 3.805547 
1 1 1   15   17   29 o   26.484   1.4980  318.056   34.481  302.233   53.871  329.037   44.878   25.883   2.3440   27.085   1.8660 -1.202456 2.996075 
1 1 1   15   17   30 o   19.261   2.5205  176.699   41.616  135.520   59.253  216.784   58.461   16.734   4.0348   21.788   3.0218 -5.054434 5.040948 
1 1 1   15   17   31 o   37.984   1.7315  652.968   58.133  647.338   78.426  659.833   86.608   37.837   2.3343   38.131   2.5580 -0.2940216 3.462985 
1 1 1   15   18    0 o  111.081   3.8511  5569.93  376.822  5398.69  547.019  5724.57  519.832  109.374   5.6672  112.788   5.2160 -0.000000 0.000000 
1 1 1   15   18    1 o   50.301   2.2667  1143.98   92.311  1093.72  167.941  1165.74  110.501   49.441   3.8255   51.161   2.4324 -1.719917 4.533306 
1 1 1   15   18    2 o  104.239   3.1239  4842.66  270.683  4965.90  477.780  4784.41  328.486  105.023   5.1234  103.455   3.5759 1.568222 6.247852 
1 1 1   15   18    3 o   28.646   1.8547  371.253   45.322  344.552   73.859  387.378   57.398   27.791   2.9931   29.500   2.1912 -1.709541 3.709431 
1 1 1   15   18    4 o   73.079   2.4179  2399.67  149.848  2340.00  250.835  2432.78  186.857   72.298   3.9073   73.860   2.8491 -1.562592 4.835757 
1 1 1   15   18    5 o   46.891   1.6795  979.316   69.925  985.144   98.513  973.398   99.268   47.032   2.3589   46.749   2.3914 0.2832413 3.359064 
1 1 1   15   18    6 o   81.877   2.1304  2991.92  154.872  2942.84  218.137  3041.81  219.917   81.199   3.0255   82.556   3.0000 -1.357658 4.260725 
1 1 1   15   18    7 o   40.955   1.6149  746.488   58.703  723.618   81.599  771.023   84.516   40.306   2.2800   41.605   2.2878 -1.298824 3.229894 
1 1 1   15   18    8 o   10.390   2.2483   45.559   21.754   38.847   26.663   58.926   37.624   9.3559   2.9049   11.424   3.4323 -2.068339 4.496558 
1 1 1   15   18    9 o   44.614   1.9665  886.826   74.303  882.426   92.058  895.051  125.856   44.493   2.3301   44.735   3.1684 -0.2416000 3.932996 
1 1 1   15   18   10 o   24.826   3.7068  276.542   81.715  276.542   81.715   0.0000   0.0000   24.826   3.7068  ?   ?       ?      ? 
1 1 1   15   18   11 o   80.311   3.0895  2927.48  218.496  3102.59  296.614  2719.72  323.079   83.048   4.0223   77.573   4.6904 5.474968 6.178925 
1 1 1   15   18   12 o   6.1203   1.9655  -7.1651   16.226 -15.1052   43.982  -5.9143   17.457   7.4976   3.3239   4.7430   2.0988 2.754604 3.931046 
1 1 1   15   18   13 o  121.381   4.0044  6724.51  431.177  6326.67  599.333  7151.34  620.786  117.618   5.7386  125.144   5.5866 -7.526459 8.008867 
1 1 1   15   18   14 o   88.414   3.1426  3530.30  246.515  3416.83  340.265  3655.66  357.633   86.934   4.4080   89.894   4.4804 -2.960220 6.285290 
1 1 1   15   18   15 o   82.947   4.1691  3107.45  307.068  3107.45  307.068   0.0000   0.0000   82.947   4.1691  ?   ?       ?      ? 
1 1 1   15   18   16 o   31.352   1.9026  436.532   49.949  430.050   60.995  449.728   87.032   31.041   2.2130   31.663   3.0955 -0.6224747 3.805212 
1 1 1   15   18   17 o   59.383   2.1490  1540.39  109.130  1438.20  135.153  1731.83  184.986   56.692   2.6849   62.074   3.3562 -5.381683 4.297966 
1 1 1   15   18   18 o   38.177   1.5276  646.889   51.309  677.685   78.789  624.211   67.611   38.950   2.2781   37.405   2.0357 1.545238 3.055122 
1 1 1   15   18   19 o   50.036   2.1797  1069.87   85.813  1242.45  171.208  1011.97   99.170   52.484   3.6738   47.588   2.3469 4.895958 4.359445 
1 1 1   15   18   20 o   62.247   2.4194  1734.10  119.395  1778.56  228.607  1717.43  140.008   62.573   4.1145   61.922   2.5464 0.6508369 4.838735 
1 1 1   15   18   21 f   93.667   3.4458  4031.03  285.737  4071.48  421.363  3996.61  388.786   93.983   5.0492   93.351   4.6904 0.6321259 6.891612 
1 1 1   15   18   22 o   54.457   2.2621  1291.56   96.201  1435.10  192.226  1243.60  111.118   56.217   3.8509   52.697   2.3747 3.519966 4.524188 
1 1 1   15   18   23 o   23.128   2.7474  250.081   37.050  244.484  101.062  250.950   39.822   22.552   5.1587   23.704   1.8920 -1.151888 5.494718 
1 1 1   15   18   24 o   40.231   2.2615  725.022   80.787   0.0000   0.0000  725.022   80.787  ?   ?    40.231   2.2615      ?      ? 
1 1 1   15   18   25 o   46.512   2.0406  982.240   80.398  997.209  100.217  955.209  134.673   47.129   2.3948   45.895   3.3047 1.233608 4.081174 
1 1 1   15   18   26 o   59.498   1.8711  1604.61   98.209  1520.44  145.041  1675.87  133.459   57.987   2.8169   61.009   2.4636 -3.022263 3.742250 
1 1 1   15   18   27 o   20.628   1.6528  191.783   29.994  191.512   39.808  192.139   45.619   20.632   2.1729   20.624   2.4912 0.8775711E-02 3.305660 
1 1 1   15   18   28 o   38.440   1.8219  682.264   60.404  600.429   93.934  739.963   78.873   36.334   2.9116   40.546   2.1908 -4.211830 3.643731 
1 1 1   15   18   29 o   43.683   2.6785  889.455  100.384  866.129  162.996  903.710  127.415   42.965   4.2724   44.401   3.2318 -1.435654 5.357070 
1 1 1   15   18   30 o   36.085   1.8943  592.884   60.360  583.963   89.796  600.237   81.526   35.789   2.8257   36.381   2.5237 -0.5918999 3.788644 
1 1 1   15   19    0 o   18.087   3.1079  176.691   41.445  146.502   67.886  194.628   52.328   15.956   5.3640   20.218   3.1406 -0.000000 0.000000 
1 1 1   15   19    1 o   59.727   1.8340  1590.81   97.244  1550.33  137.187  1631.68  137.864   58.961   2.6204   60.494   2.5666 -1.532753 3.667937 
1 1 1   15   19    2 o   60.230   2.6287  1617.94  140.587   0.0000   0.0000  1617.94  140.587  ?   ?    60.230   2.6287      ?      ? 
1 1 1   15   19    3 o   83.002   4.5680  3101.98  336.666   0.0000   0.0000  3101.98  336.666  ?   ?    83.002   4.5680      ?      ? 
1 1 1   15   19    4 o   41.043   1.6367  750.764   59.644  759.119   84.181  742.342   84.519   41.274   2.2970   40.813   2.3322 0.4609756 3.273430 
1 1 1   15   19    5 o   47.052   1.6989  987.023   70.975  987.258   99.830  986.782  100.928   47.058   2.3891   47.045   2.4161 0.1357651E-01 3.397866 
1 1 1   15   19    6 o   59.396   1.8352  1574.39   96.779  1586.69  136.130  1561.81  137.615   59.634   2.5708   59.159   2.6198 0.4748917 3.670473 
1 1 1   15   19    7 o   14.190   1.6509   98.419   18.230   74.040   31.729  110.434   22.274   12.624   2.8926   15.756   1.5921 -3.132210 3.301794 
1 1 1   15   19    8 o   18.684   1.6946  156.209   27.763  125.803   38.604  188.781   39.956   16.788   2.5897   20.581   2.1864 -3.793041 3.389205 
1 1 1   15   19    9 o   82.606   4.5847  3083.80  336.287  3083.80  336.287   0.0000   0.0000   82.606   4.5847  ?   ?       ?      ? 
1 1 1   15   19   10 o   55.643   2.5715  1382.69  127.054  1382.69  127.054   0.0000   0.0000   55.643   2.5715  ?   ?       ?      ? 
1 1 1   15   19   11 o   15.916   1.5006  114.984   20.258  105.684   33.346  120.425   25.504   15.386   2.4408   16.446   1.7464 -1.059977 3.001218 
1 1 1   15   19   12 o   63.648   2.2750  1862.46  121.642  1663.53  202.450  1974.85  152.173   60.810   3.7494   66.486   2.5776 -5.676495 4.549954 
1 1 1   15   19   13 o  118.451   3.9819  6326.52  418.811   0.0000   0.0000  6326.52  418.811  ?   ?   118.451   3.9819      ?      ? 
1 1 1   15   19   14 o   33.076   2.7364  489.611   80.367  489.611   80.367   0.0000   0.0000   33.076   2.7364  ?   ?       ?      ? 
1 1 1   15   19   15 o   41.515   2.0013  778.627   73.102  697.469  106.919  849.869  100.175   39.436   3.0534   43.593   2.5879 -4.157520 4.002553 
1 1 1   15   19   16 o   73.207   1.9577  2399.09  127.214  2491.77  182.005  2310.55  177.882   74.594   2.7479   71.821   2.7893 2.773033 3.915474 
1 1 1   15   19   17 o   65.076   1.8690  1892.58  107.618  2122.44  155.616  1681.87  148.991   68.876   2.5445   61.275   2.7383 7.600990 3.738026 
1 1 1   15   19   18 o   25.399   1.5685  287.821   35.320  293.687   51.594  282.647   48.454   25.639   2.2663   25.159   2.1690 0.4798737 3.136949 
1 1 1   15   19   19 o   56.398   2.6355  1422.99  130.802  1568.20  201.950  1318.05  171.678   58.804   3.8677   53.992   3.5810 4.812737 5.270908 
1 1 1   15   19   20 o   79.792   3.0889  2897.71  218.025  3027.49  325.307  2791.88  293.766   81.337   4.5042   78.247   4.2282 3.090233 6.177813 
1 1 1   15   19   21 o   53.630   2.3758  1303.71   97.634  1290.48  195.140  1308.12  112.762   53.211   4.1301   54.049   2.3496 -0.8377914 4.751656 
1 1 1   15   19   22 o   40.663   2.2719  723.978   70.650  792.596  145.172  702.682   80.874   41.718   3.9190   39.608   2.2995 2.109844 4.543833 
1 1 1   15   19   23 o   37.200   2.0908  619.169   69.060   0.0000   0.0000  619.169   69.060  ?   ?    37.200   2.0908      ?      ? 
1 1 1   15   19   24 o   36.903   2.2445  576.314   63.205  698.012  133.183  540.938   71.807   39.086   3.8374   34.720   2.3292 4.366158 4.488978 
1 1 1   15   19   25 o   72.702   2.0692  2394.40  133.428  2385.12  193.052  2402.88  184.623   72.532   2.9975   72.873   2.8532 -0.3403931 4.138341 
1 1 1   15   19   26 o   17.928   2.1444  157.294   27.189  133.987   56.479  164.325   31.020   16.706   3.8814   19.149   1.8243 -2.442608 4.288750 
1 1 1   15   19   27 o   6.7266   2.0665  -9.3694   24.497 -60.1055   43.870   13.620   29.530   5.9981   2.8745   7.4551   2.9697 -1.457069 4.133032 
1 1 1   15   19   28 o   17.762   3.3525  156.104   50.819  143.623   95.357  161.054   60.059   17.195   5.5142   18.328   3.8144 -1.133381 6.704924 
1 1 1   15   19   29 o   43.880   2.7703  953.109   97.178  754.039  168.904  1051.61  118.812   39.712   4.7899   48.048   2.7848 -8.335732 5.540659 
1 1 1   15   20    0 o  122.477   5.7331  6789.19  620.376   0.0000   0.0000  6789.19  620.376  122.477   5.7331  122.477   5.7331 -0.000000 0.000000 
1 1 1   15   20    1 o   36.233   1.9588  606.620   59.806  515.279   97.345  661.998   75.797   33.927   3.2313   38.540   2.2149 -4.612110 3.917555 
1 1 1   15   20    2 o  102.550   2.9960  4563.85  258.562  4228.33  313.717  5274.47  456.567   97.078   3.6394  108.022   4.7600 -10.94460 5.991905 
1 1 1   15   20    3 f   81.415   2.7844  3016.85  185.792  2880.78  330.384  3079.79  224.685   79.854   4.6595   82.976   3.0495 -3.122696 5.568715 
1 1 1   15   20    4 o   38.186   2.2291  683.496   67.228  583.060  123.317  725.970   80.193   36.018   3.8558   40.354   2.2380 -4.335541 4.458281 
1 1 1   15   20    5 o   52.872   1.7417  1249.59   81.633  1192.49  116.985  1303.79  113.966   51.683   2.5491   54.061   2.3741 -2.377663 3.483481 
1 1 1   15   20    6 o   21.504   1.6284  206.152   31.083  202.590   43.281  209.946   44.669   21.313   2.2870   21.695   2.3188 -0.3820610 3.256870 
1 1 1   15   20    7 o   58.755   1.8517  1542.10   96.603  1527.10  136.452  1557.17  136.782   58.467   2.6283   59.043   2.6090 -0.5754700 3.703390 
1 1 1   15   20    8 o   47.726   3.7294  1024.22  158.046  1024.22  158.046   0.0000   0.0000   47.726   3.7294  ?   ?       ?      ? 
1 1 1   15   20    9 o   72.335   2.4843  2306.70  150.295  2225.25  182.497  2478.38  264.956   70.516   2.9146   74.153   4.0240 -3.637413 4.968674 
1 1 1   15   20   10 f   91.399   2.9515  3876.02  223.581  4093.82  275.852  3458.95  381.717   95.542   3.2516   87.256   4.9268 8.286232 5.903038 
1 1 1   15   20   11 o   69.587   2.3577  2133.10  138.070  2050.23  168.593  2301.87  240.597   67.687   2.8051   71.487   3.7903 -3.800919 4.715428 
1 1 1   15   20   12 o   94.156   3.3260  4028.50  277.902  3994.05  385.673  4065.71  400.790   93.771   4.6320   94.541   4.7743 -0.7708893 6.652010 
1 1 1   15   20   13 o   77.634   4.1528  2726.09  286.268   0.0000   0.0000  2726.09  286.268  ?   ?    77.634   4.1528      ?      ? 
1 1 1   15   20   14 f   33.416   2.4425  504.859   71.556  486.281  109.115  518.877   94.783   32.836   3.7424   33.997   3.1398 -1.161404 4.885090 
1 1 1   15   20   15 o   43.310   2.2109  854.819   83.628  1000.23  116.090  697.953  120.574   47.249   2.7670   39.370   3.4490 7.878902 4.421814 
1 1 1   15   20   16 o   16.203   2.0798  120.297   28.889   89.779   39.905  153.907   41.878   13.858   3.2918   18.548   2.5428 -4.689623 4.159519 
1 1 1   15   20   17 o   53.447   1.7033  1284.99   80.143  1219.69  119.672  1338.09  107.916   52.178   2.5830   54.716   2.2212 -2.538105 3.406684 
1 1 1   15   20   18 o   54.000   2.0584  1318.13   92.038  1331.37  111.940  1290.49  161.700   54.545   2.3113   53.455   3.4067 1.090218 4.116766 
1 1 1   15   20   19 o   51.238   2.0197  1146.87   88.678  1061.67  110.008  1304.97  149.850   48.661   2.5460   53.814   3.1360 -5.152733 4.039369 
1 1 1   15   20   20 o   27.707   1.6630  346.140   40.584  299.378   57.874  391.387   56.928   25.835   2.5228   29.579   2.1675 -3.743828 3.326025 
1 1 1   15   20   21 f   60.454   2.5272  1682.35  119.278  1603.65  229.318  1711.54  139.656   59.156   4.3657   61.752   2.5470 -2.595528 5.054327 
1 1 1   15   20   22 f   35.745   2.2620  572.626   71.796   0.0000   0.0000  572.626   71.796  ?   ?    35.745   2.2620      ?      ? 
1 1 1   15   20   23 o   25.889   3.1407  377.792   52.617  219.653  114.811  419.837   59.201   21.172   5.8915   30.605   2.1784 -9.433504 6.281315 
1 1 1   15   20   24 o   37.636   2.2500  626.100   56.245  672.498  138.705  616.969   61.531   38.150   4.0946   37.121   1.8668 1.028782 4.500071 
1 1 1   15   20   25 o   35.007   2.5231  580.753   64.298  532.081  134.764  595.098   73.162   33.665   4.5083   36.348   2.2668 -2.683460 5.046101 
1 1 1   15   20   26 o   35.961   2.3326  563.049   63.415  649.757  133.820  537.938   72.014   37.388   4.0310   34.535   2.3484 2.853203 4.665165 
1 1 1   15   20   27 o   25.035   3.0340  292.969   61.524  314.142  109.024  283.076   74.524   25.257   5.0379   24.813   3.3824 0.4441242 6.068072 
1 1 1   15   20   28 o   50.410   2.1810  1137.79   96.239  1014.41  124.011  1324.60  152.599   47.112   2.9644   53.709   3.1998 -6.596653 4.361959 
1 1 1   15   21    0 o   48.936   3.3228  1083.05  142.855   0.0000   0.0000  1083.05  142.855   48.936   3.3228   48.936   3.3228 -0.000000 0.000000 
1 1 1   15   21    1 o   44.914   2.0477  927.312   77.289  988.651   96.885  819.960  128.172   47.074   2.3179   42.753   3.3763 4.320763 4.095353 
1 1 1   15   21    2 o   49.754   1.7395  1105.72   76.784  1158.25  108.618  1053.25  108.560   50.942   2.4013   48.566   2.5174 2.376598 3.479004 
1 1 1   15   21    3 o   64.617   1.9152  1867.14  109.835  1907.47  154.135  1825.54  156.552   65.334   2.6569   63.899   2.7592 1.434875 3.830430 
1 1 1   15   21    4 o   64.426   2.6760  1855.09  153.084   0.0000   0.0000  1855.09  153.084  ?   ?    64.426   2.6760      ?      ? 
1 1 1   15   21    5 o   87.962   2.9475  3543.97  212.447  3350.05  376.672  3634.43  257.272   85.885   4.9392   90.040   3.2179 -4.154694 5.895010 
1 1 1   15   21    6 o   37.901   1.6354  643.848   54.629  552.716   77.092  735.765   77.424   35.182   2.4678   40.620   2.1466 -5.438354 3.270756 
1 1 1   15   21    7 f   33.304   3.5939  498.629  106.279  498.629  106.279   0.0000   0.0000   33.304   3.5939  ?   ?       ?      ? 
1 1 1   15   21    8 o   24.010   1.6307  259.612   34.392  218.725   49.085  299.043   48.202   22.126   2.4984   25.895   2.0963 -3.769585 3.261418 
1 1 1   15   21    9 o   61.215   1.8736  1680.83  101.493  1533.95  144.324  1824.53  142.756   58.539   2.7766   63.890   2.5164 -5.351025 3.747189 
1 1 1   15   21   10 o   59.695   1.8691  1601.96   98.436  1403.13  139.856  1797.16  138.574   55.976   2.8138   63.414   2.4610 -7.437881 3.738152 
1 1 1   15   21   11 o   93.943   3.4428  4006.56  286.236  3861.65  386.760  4182.05  425.623   92.139   4.7273   95.746   5.0063 -3.607071 6.885521 
1 1 1   15   21   12 o   45.107   1.9937  889.829   76.296  841.480   93.726  984.801  131.360   43.387   2.4328   46.827   3.1592 -3.440380 3.987391 
1 1 1   15   21   13 o   52.654   2.0640  1198.65   92.768  1092.42  114.225  1404.50  159.002   49.404   2.6038   55.903   3.2032 -6.498947 4.127978 
1 1 1   15   21   14 o   79.266   3.2063  2858.47  225.458  2836.08  325.190  2879.20  312.858   78.922   4.6404   79.610   4.4258 -0.6874466 6.412561 
1 1 1   15   21   15 o   12.198   3.0516   61.388   41.222   10.769   79.913   79.741   48.119   11.241   4.7238   13.155   3.8645 -1.914056 6.103220 
1 1 1   15   21   16 f   50.290   2.3370  1135.28  104.009  1015.06  142.129  1273.88  152.611   47.421   3.3754   53.160   3.2331 -5.738853 4.674008 
1 1 1   15   21   17 o   75.147   2.4698  2504.04  158.290  2383.11  196.020  2730.69  268.359   72.758   3.0341   77.537   3.8979 -4.778603 4.939558 
1 1 1   15   21   18 o   53.901   2.0879  1276.22   96.453  1195.15  119.894  1424.94  162.385   51.610   2.6162   56.192   3.2545 -4.582043 4.175699 
1 1 1   15   21   19 o   12.288   2.1654   67.254   23.755   46.750   30.902   96.871   37.140   10.171   3.1223   14.404   3.0012 -4.232955 4.330810 
1 1 1   15   21   20 o   42.785   2.3169  820.232   88.020   0.0000   0.0000  820.232   88.020  ?   ?    42.785   2.3169      ?      ? 
1 1 1   15   21   21 o   11.598   2.3495   62.478   23.366   0.0000   0.0000   62.478   23.366  ?   ?    11.598   2.3495      ?      ? 
1 1 1   15   21   22 o   44.818   2.5515  869.500   98.772  1212.17  160.630  661.152  125.251   51.591   3.5064   38.045   3.7076 13.54596 5.103055 
1 1 1   15   21   23 o   41.616   2.2661  751.093   73.147  869.533  148.835  713.375   83.990   43.434   3.8591   39.798   2.3768 3.636311 4.532298 
1 1 1   15   21   24 o   49.797   2.3792  1138.23   89.324  1130.86  182.438  1140.56  102.443   49.279   4.1694   50.314   2.2930 -1.035603 4.758310 
1 1 1   15   21   25 o   46.230   1.7284  957.320   69.990  1015.63  109.580  917.141   90.962   47.354   2.6061   45.107   2.2711 2.247204 3.456804 
1 1 1   15   21   26 o   52.218   2.1302  1209.01   95.854  1105.95  119.773  1392.60  159.862   49.339   2.7339   55.097   3.2676 -5.757851 4.260478 
1 1 1   15   21   27 o   11.192   2.7510   59.229   27.145   59.229   27.145   0.0000   0.0000   11.192   2.7510  ?   ?       ?      ? 
1 1 1   15   22    0 o   29.476   2.8775  433.406   64.198  326.493  101.514  504.663   82.875   25.663   4.9985   33.288   2.8520 -0.000000 0.000000 
1 1 1   15   22    1 f   13.476   2.2335   81.259   26.095   63.345   33.675  108.185   41.285   11.693   3.1657   15.259   3.1515 -3.566119 4.466946 
1 1 1   15   22    2 o   40.120   1.9849  730.929   67.503  758.171   84.693  683.484  111.771   41.211   2.3144   39.029   3.2252 2.182613 3.969704 
1 1 1   15   22    3 o   31.237   1.6376  437.957   45.120  383.525   64.218  491.025   63.409   29.299   2.4685   33.176   2.1525 -3.877850 3.275126 
1 1 1   15   22    4 o   73.265   2.0349  2404.04  132.377  2397.00  186.421  2411.19  188.009   73.159   2.8697   73.372   2.8858 -0.2126312 4.069792 
1 1 1   15   22    5 f   83.594   3.2589  3174.36  241.408  3438.52  344.365  2919.10  338.514   87.076   4.4538   80.111   4.7588 6.964958 6.517895 
1 1 1   15   22    6 o   73.032   4.3308  2416.41  280.843  2416.41  280.843   0.0000   0.0000   73.032   4.3308  ?   ?       ?      ? 
1 1 1   15   22    7 o   64.095   2.3773  1806.04  125.391  1954.18  228.322  1742.06  150.042   65.799   3.9079   62.391   2.7083 3.407738 4.754644 
1 1 1   15   22    8 o   7.0009   1.7652   19.811   13.484   26.271   15.066  -6.1970   30.231   7.5763   2.1434   6.4255   2.8052 1.150750 3.530324 
1 1 1   15   22    9 o   33.769   1.7632  514.417   48.910  497.841   86.997  522.077   59.142   33.320   2.9404   34.217   1.9466 -0.8965149 3.526341 
1 1 1   15   22   10 o   56.122   2.4214  1428.00  119.528  1215.26  170.070  1635.66  168.025   51.899   3.6905   60.344   3.1358 -8.445671 4.842852 
1 1 1   15   22   11 o   28.717   2.0009  376.060   47.500  388.261   58.033  351.293   82.682   29.487   2.2165   27.947   3.3319 1.540199 4.001803 
1 1 1   15   22   12 o   54.306   2.1749  1328.04   99.843  1336.46  123.830  1312.39  168.789   54.650   2.5518   53.963   3.5226 0.6862030 4.349760 
1 1 1   15   22   13 o   22.659   1.8804  201.279   34.306  167.056   39.635  303.504   68.500   19.328   2.3095   25.990   2.9682 -6.662640 3.760841 
1 1 1   15   22   14 o   35.060   2.0699  569.061   60.364  604.889   74.855  502.438  102.077   36.769   2.2927   33.350   3.4470 3.419147 4.139847 
1 1 1   15   22   15 o   63.641   2.9551  1878.37  163.709  1612.79  244.926  2092.84  220.099   59.306   4.6511   67.976   3.6465 -8.669670 5.910105 
1 1 1   15   22   16 o   85.890   3.1835  3326.40  242.796  3326.40  242.796   0.0000   0.0000   85.890   3.1835  ?   ?       ?      ? 
1 1 1   15   22   17 o   29.390   2.1590  391.598   55.278  401.668   72.104  377.241   86.094   29.898   2.7161   28.883   3.3569 1.014563 4.318097 
1 1 1   15   22   18 o   57.706   1.7679  1493.54   90.298  1500.39  133.214  1487.72  122.821   57.805   2.5954   57.607   2.4011 0.1978493 3.535724 
1 1 1   15   22   19 o   59.411   2.2837  1662.01  112.437  1396.41  188.248  1809.31  140.190   55.343   3.8308   63.479   2.4872 -8.136219 4.567347 
1 1 1   15   22   20 o   19.343   1.9304  169.522   32.955  152.781   47.483  185.081   45.776   18.397   2.9067   20.288   2.5410 -1.890936 3.860745 
1 1 1   15   22   21 o   17.209   1.3596  133.296   20.657  120.086   29.697  145.681   28.754   16.369   2.0432   18.048   1.7942 -1.679678 2.719175 
1 1 1   15   22   22 o   9.1216   2.6181   22.278   30.146 -71.1480   80.352   37.583   32.522   8.8152   4.1231   9.4280   3.2276 -0.6127167 5.236157 
1 1 1   15   22   23 o   12.799   2.8232   83.937   35.100  -7.0388   86.792  101.726   38.379   10.905   4.7570   14.693   3.0419 -3.788177 5.646447 
1 1 1   15   22   24 o   39.735   1.7691  714.214   61.897  716.297   93.803  712.609   82.377   39.738   2.6584   39.732   2.3349 0.5977631E-02 3.538215 
1 1 1   15   22   25 o   9.9221   2.3276   19.924   21.198   89.139   49.195   4.1426   23.491   13.657   3.8764   6.1869   2.5777 7.470522 4.655219 
1 1 1   15   22   26 o   20.469   2.4006  189.654   43.633  189.654   43.633   0.0000   0.0000   20.469   2.4006  ?   ?       ?      ? 
1 1 1   15   23    0 o   16.059   3.1862  136.199   38.663  156.129   61.903  123.451   49.507   17.012   4.7370   15.106   4.2624 -0.000000 0.000000 
1 1 1   15   23    1 o   26.769   1.4846  313.757   34.893  360.201   54.570  281.634   45.383   28.410   2.1632   25.129   2.0340 3.281223 2.969253 
1 1 1   15   23    2 o   89.933   2.7505  3586.91  210.325  3435.88  259.765  3874.37  358.380   87.427   3.3462   92.439   4.3662 -5.011719 5.500959 
1 1 1   15   23    3 o   29.895   1.8550  381.317   48.022  316.718   60.360  492.727   79.268   26.611   2.5545   33.179   2.6906 -6.567360 3.710085 
1 1 1   15   23    4 o   17.306   2.3697  141.929   33.102  150.267   40.253  124.512   58.178   18.333   2.4728   16.279   4.0432 2.054253 4.739434 
1 1 1   15   23    5 o   66.395   2.7637  1974.77  162.934  1974.77  162.934   0.0000   0.0000   66.395   2.7637  ?   ?       ?      ? 
1 1 1   15   23    6 o   69.274   2.4446  2110.55  140.080  2300.16  252.994  2026.72  168.219   71.302   3.9960   67.247   2.8172 4.055099 4.889218 
1 1 1   15   23    7 o   33.663   2.1679  516.927   53.486  494.038  113.020  523.532   60.715   33.068   3.8491   34.258   1.9959 -1.190434 4.335839 
1 1 1   15   23    8 o   47.141   2.0759  1016.62   82.371  930.661  137.553  1064.68  102.852   45.474   3.4066   48.808   2.3732 -3.334145 4.151757 
1 1 1   15   23    9 o   69.741   2.7749  2198.62  171.481  2012.26  239.088  2396.04  246.085   66.661   4.0393   72.821   3.8058 -6.159637 5.549746 
1 1 1   15   23   10 o   80.628   2.5681  2872.56  175.821  2726.39  216.415  3156.33  301.546   77.857   3.1304   83.399   4.0720 -5.542648 5.136209 
1 1 1   15   23   11 o   20.038   2.5108  196.155   38.840  212.215   46.450  158.824   70.816   21.773   2.4026   18.304   4.4094 3.468504 5.021507 
1 1 1   15   23   12 o   24.944   1.5739  281.931   34.220  301.393   45.297  256.055   52.229   25.980   1.9636   23.907   2.4604 2.072729 3.147848 
1 1 1   15   23   13 o   66.228   2.3638  1964.50  132.598  1928.04  163.858  2033.68  225.701   65.505   2.8171   66.951   3.7966 -1.445778 4.727599 
1 1 1   15   23   14 o   29.930   2.1021  415.765   52.253  442.958   64.760  365.031   88.455   31.456   2.3186   28.404   3.5071 3.051432 4.204224 
1 1 1   15   23   15 o   11.987   3.1429   67.188   33.863   67.188   33.863   0.0000   0.0000   11.987   3.1429  ?   ?       ?      ? 
1 1 1   15   23   16 o   15.745   2.3665  135.176   31.243  171.464   37.855   57.659   55.328   19.574   2.1781   11.916   4.2021 7.657812 4.733009 
1 1 1   15   23   17 o   45.837   1.9383  897.690   74.072  816.101   88.775  1084.66  134.388   42.664   2.3434   49.010   3.0881 -6.345524 3.876574 
1 1 1   15   23   18 o   31.799   2.2006  463.970   60.862  497.614   80.352  418.690   93.217   33.240   2.7224   30.358   3.4581 2.881840 4.401129 
1 1 1   15   23   19 o   56.158   2.2774  1468.61  104.296  1330.84  184.099  1533.73  126.566   53.909   3.8459   58.407   2.4404 -4.497780 4.554893 
1 1 1   15   23   20 o   43.500   1.6027  844.666   61.579  734.174   83.501  976.400   91.174   40.389   2.3283   46.611   2.2029 -6.221699 3.205319 
1 1 1   15   23   21 o   49.555   2.2602  1065.16   89.465  1254.60  174.365  997.469  104.231   52.123   3.7674   46.987   2.4983 5.136559 4.520484 
1 1 1   15   23   22 o   25.677   2.6229  308.659   35.998  307.569  107.069  308.797   38.223   25.081   4.9834   26.273   1.6385 -1.192137 5.245804 
1 1 1   15   23   23 o   9.7281   4.3471 -23.7258   76.774 -23.7258   76.774   0.0000   0.0000   9.7281   4.3471  ?   ?       ?      ? 
1 1 1   15   23   24 o   22.446   2.2229  227.242   44.303  227.242   44.303   0.0000   0.0000   22.446   2.2229  ?   ?       ?      ? 
1 1 1   15   24    0 o   85.899   3.2559  3348.80  246.241  3261.17  356.136  3429.07  340.842   84.748   4.7671   87.049   4.4359 -0.000000 0.000000 
1 1 1   15   24    1 o   40.696   1.6030  740.375   57.740  747.625   78.786  731.963   84.866   40.922   2.1682   40.470   2.3616 0.4518089 3.206021 
1 1 1   15   24    2 f   55.930   2.2849  1407.22  106.148  1409.31  129.170  1402.89  186.284   56.117   2.5923   55.744   3.7635 0.3726730 4.569887 
1 1 1   15   24    3 o   81.523   2.6407  2939.81  181.268  2816.35  221.374  3191.04  315.781   79.174   3.1489   83.873   4.2401 -4.699707 5.281496 
1 1 1   15   24    4 o   49.376   2.0615  1073.08   86.880  1022.15  107.684  1168.05  147.049   47.792   2.5375   50.960   3.2497 -3.168240 4.123057 
1 1 1   15   24    5 f   56.710   2.6148  1441.88  131.036  1654.65  194.241  1264.18  177.513   60.542   3.6133   52.877   3.7807 7.664822 5.229687 
1 1 1   15   24    6 o   79.423   2.6785  2910.91  177.158  2685.81  302.572  3028.32  218.533   76.758   4.4394   82.089   2.9981 -5.331856 5.356922 
1 1 1   15   24    7 o   62.367   2.3752  1805.54  122.976  1601.55  208.923  1913.68  152.121   59.401   3.9611   65.334   2.6222 -5.933422 4.750361 
1 1 1   15   24    8 o   13.222   3.1385   73.304   43.496   93.611   65.814   57.557   57.957   14.395   4.5774   12.050   4.2952 2.344669 6.277023 
1 1 1   15   24    9 o   9.5620   2.5148   26.739   23.155   22.047   25.576   48.062   54.521   7.7801   2.8425   11.344   4.1494 -3.563709 5.029666 
1 1 1   15   24   10 o   13.700   2.0445   87.192   23.628   88.374   37.801   86.435   30.270   13.737   3.1643   13.664   2.5897 0.7275200E-01 4.088923 
1 1 1   15   24   11 o   58.713   2.2330  1539.68  108.886  1514.05  131.919  1594.48  192.870   58.106   2.5568   59.321   3.6616 -1.214417 4.465967 
1 1 1   15   24   12 o   72.191   2.5177  2369.38  152.639  2388.32  188.150  2332.93  261.066   72.853   2.9085   71.528   4.1104 1.324615 5.035372 
1 1 1   15   24   13 o   29.097   2.0178  378.440   52.134  378.440   52.134   0.0000   0.0000   29.097   2.0178  ?   ?       ?      ? 
1 1 1   15   24   14 o   40.751   2.4235  744.629   87.693  744.629   87.693   0.0000   0.0000   40.751   2.4235  ?   ?       ?      ? 
1 1 1   15   24   15 o   69.972   2.5852  2298.91  149.316  2447.93  184.175  2013.13  255.057   73.727   2.8133   66.217   4.3380 7.510094 5.170363 
1 1 1   15   24   16 o   25.680   2.1415  301.080   45.732  307.147   56.007  288.942   79.217   26.155   2.4116   25.206   3.5394 0.9490738 4.282908 
1 1 1   15   24   17 o   48.670   3.5024  1078.61  151.358   0.0000   0.0000  1078.61  151.358  ?   ?    48.670   3.5024      ?      ? 
1 1 1   15   24   18 o   19.298   2.3887  172.455   36.234  171.924   43.078  173.738   66.996   19.532   2.4839   19.064   4.0810 0.4682045 4.777450 
1 1 1   15   24   19 o   36.537   2.0050  634.037   61.414  501.833   98.219  718.907   78.695   33.107   3.3411   39.966   2.2176 -6.858829 4.010041 
1 1 1   15   24   20 o   16.106   1.7514  121.021   23.312  110.669   38.067  127.233   29.488   15.374   2.8948   16.838   1.9723 -1.463898 3.502842 
1 1 1   15   24   21 o   23.452   1.6825  253.324   34.192  195.197   49.177  307.721   47.573   20.744   2.6699   26.160   2.0480 -5.416349 3.364925 
1 1 1   15   24   22 o   24.457   2.5467  270.938   55.306  270.938   55.306   0.0000   0.0000   24.457   2.5467  ?   ?       ?      ? 
1 1 1   15   24   23 f   26.450   2.1280  315.302   49.977  315.302   49.977   0.0000   0.0000   26.450   2.1280  ?   ?       ?      ? 
1 1 1   15   25    0 o   16.878   3.1434  162.028   41.103  108.907   62.173  203.273   54.784   13.142   5.3939   20.613   3.2297 -0.000000 0.000000 
1 1 1   15   25    1 o   14.915   1.8423  108.242   22.605   73.391   34.788  133.712   29.739   12.524   3.1354   17.306   1.9353 -4.782359 3.684566 
1 1 1   15   25    2 o   48.530   1.8900  1008.91   79.576  808.042  100.934  1338.83  129.358   42.435   2.6787   54.625   2.6670 -12.18994 3.779967 
1 1 1   15   25    3 o   52.840   2.0297  1244.74   92.831  1210.60  118.009  1300.18  150.355   51.964   2.5576   53.716   3.1523 -1.752686 4.059335 
1 1 1   15   25    4 o   30.560   1.8389  440.123   46.607  350.933   76.640  492.463   58.710   27.914   3.0921   33.206   1.9912 -5.291880 3.677751 
1 1 1   15   25    5 o   63.410   2.6992  1824.66  151.371  1618.36  211.129  2042.87  217.139   59.660   3.9855   67.161   3.6412 -7.500336 5.398320 
1 1 1   15   25    6 o   23.284   2.3750  238.708   48.420  208.772   62.459  283.797   76.653   21.511   3.2700   25.058   3.4451 -3.546959 4.749949 
1 1 1   15   25    7 o   26.246   1.4759  304.664   33.905  289.947   43.930  326.346   53.321   25.482   1.9416   27.010   2.2233 -1.528027 2.951705 
1 1 1   15   25    8 o   11.402   2.6849   46.959   28.904   34.761   33.535   82.206   57.005   9.3212   3.2728   13.482   4.2571 -4.161166 5.369754 
1 1 1   15   25    9 o   36.461   2.6941  615.253   85.243  537.712  129.822  674.022  113.021   34.298   4.2628   38.624   3.2955 -4.325928 5.388159 
1 1 1   15   25   10 o   26.208   2.2462  307.594   49.872  301.852   61.643  318.474   84.851   25.920   2.6784   26.496   3.6065 -0.5766373 4.492303 
1 1 1   15   25   11 o   32.240   2.1615  473.169   58.029  481.929   71.115  455.713  100.386   32.782   2.4431   31.699   3.5665 1.082895 4.323079 
1 1 1   15   25   12 o   17.730   2.0015  140.543   31.509  140.543   31.509   0.0000   0.0000   17.730   2.0015  ?   ?       ?      ? 
1 1 1   15   25   13 o   23.953   2.4625  290.185   44.984  336.930   55.415  199.857   77.032   27.415   2.2764   20.491   4.3673 6.924128 4.925015 
1 1 1   15   25   14 o   49.941   2.0919  1144.21   89.715  1204.96  115.119  1050.24  143.172   51.777   2.5039   48.106   3.3518 3.670841 4.183784 
1 1 1   15   25   15 o   48.986   2.4255  1094.99  105.134  1133.80  144.526  1051.38  153.218   49.969   3.2573   48.002   3.5947 1.966949 4.850985 
1 1 1   15   25   16 o   11.334   1.8762   69.535   18.866   24.510   35.030   87.931   22.391   8.6507   3.2931   14.017   1.7990 -5.366634 3.752420 
1 1 1   15   25   17 o   49.191   2.1704  1100.10   89.897  1094.82  110.783  1110.28  153.828   49.219   2.5349   49.163   3.5238 0.5594635E-01 4.340823 
1 1 1   15   25   18 o   11.721   2.7245   59.632   23.061   31.225   82.172   62.060   24.027   11.922   4.8794   11.520   2.4256 0.4020500 5.448999 
1 1 1   15   25   19 o   19.774   2.6408  177.195   46.368  177.195   46.368   0.0000   0.0000   19.774   2.6408  ?   ?       ?      ? 
1 1 1   15   25   20 o   11.387   2.5395   58.670   26.378   59.934   30.425   54.847   52.930   11.264   2.9916   11.511   4.1045 -0.2468910 5.079032 
1 1 1   15   25   21 o   24.092   2.1561  255.563   43.375  237.761   52.269  294.932   77.732   22.897   2.5709   25.287   3.4620 -2.389498 4.312169 
1 1 1   15   26    0 o   29.343   3.7016  404.001   92.274  404.001   92.274   0.0000   0.0000   29.343   3.7016   29.343   3.7016 -0.000000 0.000000 
1 1 1   15   26    1 o   8.1923   1.7836   35.634   15.032 -74.7763   50.728   46.263   15.739   6.3587   3.0587   10.026   1.8356 -3.667223 3.567219 
1 1 1   15   26    2 o   37.633   1.9915  635.801   63.361  633.426   78.394  640.276  107.600   37.605   2.3478   37.662   3.2176 -0.5698776E-01 3.983055 
1 1 1   15   26    3 f   66.825   2.7796  2007.59  164.929   0.0000   0.0000  2007.59  164.929  ?   ?    66.825   2.7796      ?      ? 
1 1 1   15   26    4 o   43.923   2.1872  914.745   78.912  738.708  132.668  1011.12   98.164   40.336   3.7042   47.511   2.3269 -7.174797 4.374403 
1 1 1   15   26    5 o   57.557   2.2030  1441.00  107.625  1323.81  131.712  1676.46  186.699   54.268   2.7334   60.846   3.4556 -6.577984 4.405986 
1 1 1   15   26    6 o   12.639   2.6664   68.353   28.442   64.072   32.378   82.821   59.521   11.709   3.0748   13.570   4.3570 -1.861186 5.332762 
1 1 1   15   26    7 o   21.633   2.3491  188.718   41.419  129.643   49.843  320.539   74.455   16.619   3.4887   26.647   3.1467 -10.02757 4.698209 
1 1 1   15   26    8 o   32.413   2.1460  468.325   59.236  454.719   73.502  493.538  100.055   31.817   2.6017   33.010   3.4136 -1.192528 4.292009 
1 1 1   15   26    9 o   37.344   1.7057  620.432   55.234  602.085   70.404  649.801   89.075   36.671   2.1622   38.018   2.6387 -1.347298 3.411393 
1 1 1   15   26   10 f   15.061   5.1166   99.791   81.723   99.791   81.723   0.0000   0.0000   15.061   5.1166  ?   ?       ?      ? 
1 1 1   15   26   11 o   52.408   4.0083  1258.01  186.525  1258.01  186.525   0.0000   0.0000   52.408   4.0083  ?   ?       ?      ? 
1 1 1   15   26   12 o   12.620   1.9476   70.252   20.950   99.779   34.116   52.376   26.545   14.654   2.7222   10.586   2.7861 4.067726 3.895205 
1 1 1   15   26   13 o   25.849   2.1910  284.324   47.755  247.312   57.661  365.155   85.212   23.394   2.7759   28.304   3.3906 -4.910110 4.381955 
1 1 1   15   26   14 o   59.668   2.6474  1638.51  140.171  1631.72  194.629  1645.83  202.041   59.576   3.6792   59.760   3.8075 -0.1843643 5.294702 
1 1 1   15   26   15 o   24.608   2.0885  280.190   38.572  284.620   44.290  266.276   78.483   25.180   1.9809   24.035   3.6774 1.145081 4.176979 
1 1 1   15   26   16 o   14.717   2.3507   85.269   24.922   73.519   27.598  137.209   58.024   12.535   2.5659   16.900   3.9394 -4.365400 4.701329 
1 1 1   15   26   17 o   11.567   2.6139   53.679   27.885   42.680   32.702   82.983   53.378   9.8320   3.2348   13.302   4.1069 -3.469543 5.227895 
1 1 1   15   26   18 o   34.488   2.0251  522.583   59.069  482.831   72.060  604.003  103.129   32.665   2.4844   36.311   3.1986 -3.645283 4.050121 
1 1 1   15   26   19 f   22.563   3.0400  231.707   58.750  325.003   94.275  172.471   75.120   26.380   4.0247   18.746   4.5573 7.634430 6.080054 
1 1 1   15   26   20 o   14.315   4.3702   98.079   60.639   0.0000   0.0000   98.079   60.639  ?   ?    14.315   4.3702      ?      ? 
1 1 1   15   27    0 o   43.286   2.2855  864.932   85.020  930.542  113.031  779.442  129.023   45.360   2.8316   41.212   3.5884 -0.000000 0.000000 
1 1 1   15   27    1 f   23.788   2.6803  262.374   54.963  292.164   77.240  231.816   78.229   25.387   3.4265   22.188   4.1224 3.198933 5.360518 
1 1 1   15   27    2 o   19.597   2.7224  172.794   47.373   0.0000   0.0000  172.794   47.373  ?   ?    19.597   2.7224      ?      ? 
1 1 1   15   27    3 o   31.846   3.1680  458.559   89.583  458.559   89.583   0.0000   0.0000   31.846   3.1680  ?   ?       ?      ? 
1 1 1   15   27    4 o   66.910   2.4222  2015.28  135.864  1983.17  166.171  2080.04  235.971   66.344   2.8208   67.477   3.9384 -1.133675 4.844337 
1 1 1   15   27    5 o   56.809   2.1471  1390.85  102.032  1270.65  122.782  1659.12  183.423   53.156   2.6013   60.462   3.4165 -7.306160 4.294139 
1 1 1   15   27    6 o   28.285   1.9416  337.554   42.088  317.072   47.912  406.778   88.083   26.618   2.0271   29.951   3.3120 -3.333586 3.883111 
1 1 1   15   27    7 o   48.149   2.1149  1045.11   82.621  1041.57   98.550  1053.51  151.567   48.183   2.3034   48.116   3.5476 0.6724548E-01 4.229813 
1 1 1   15   27    8 o   13.486   2.7940   88.142   35.194  100.587   42.290   60.104   63.477   14.606   3.3342   12.367   4.4843 2.238274 5.588026 
1 1 1   15   27    9 o   27.283   2.6004  335.389   62.997  335.389   62.997   0.0000   0.0000   27.283   2.6004  ?   ?       ?      ? 
1 1 1   15   27   10 o   38.637   2.1126  654.851   69.473  604.103   85.372  754.343  119.536   36.585   2.6280   40.689   3.3086 -4.103409 4.225253 
1 1 1   15   27   11 o   11.036   2.5337   50.573   22.140   50.453   23.791   51.350   60.493   10.369   2.5913   11.704   4.3548 -1.335620 5.067483 
1 1 1   15   27   12 o   25.119   3.8480  291.783   85.827   0.0000   0.0000  291.783   85.827  ?   ?    25.119   3.8480      ?      ? 
1 1 1   15   27   13 o   23.505   2.5747  245.238   51.253  188.828   65.181  336.615   82.958   19.921   3.8239   27.090   3.4488 -7.168755 5.149452 
1 1 1   15   27   14 o   35.223   2.1364  551.752   62.998  526.355   76.444  605.514  111.219   34.124   2.5229   36.321   3.4486 -2.196716 4.272856 
1 1 1   15   27   15 o   27.622   2.1384  345.298   49.825  338.793   61.314  357.944   85.492   27.357   2.5241   27.888   3.4525 -0.5301456 4.276747 
1 1 1   15   27   16 o   24.283   2.0781  268.962   37.703  269.114   43.039  268.461   78.176   24.471   1.9807   24.095   3.6539 0.3761501 4.156234 
1 1 1   15   27   17 o   12.596   2.4780   82.932   29.765  103.106   34.954   29.712   56.773   14.836   2.7547   10.355   4.1199 4.481507 4.956039 
1 1 1   15   27   18 o   26.379   2.3995  314.954   56.202  314.954   56.202   0.0000   0.0000   26.379   2.3995  ?   ?       ?      ? 
1 1 1   15   28    1 o   35.988   3.4927  590.374  111.609   0.0000   0.0000  590.374  111.609  ?   ?    35.988   3.4927      ?      ? 
1 1 1   15   28    2 o   28.400   2.1496  362.345   49.866  357.562   59.645  373.453   90.886   28.202   2.3818   28.598   3.5791 -0.3966770 4.299165 
1 1 1   15   28    3 o   40.885   2.2520  741.597   80.515  663.162  103.470  861.987  128.190   38.248   3.0467   43.523   3.3171 -5.275101 4.503900 
1 1 1   15   28    4 o   65.561   2.8656  1984.70  166.485  1854.40  236.279  2113.18  234.621   63.329   4.2018   67.792   3.8976 -4.463001 5.731197 
1 1 1   15   28    5 o   26.152   2.2538  310.049   48.751  308.075   59.027  314.285   86.469   26.136   2.5434   26.167   3.7215 -0.3090096E-01 4.507615 
1 1 1   15   28    6 o   37.046   2.1256  610.841   66.316  584.980   81.020  663.338  115.433   36.003   2.5343   38.088   3.4131 -2.084999 4.251172 
1 1 1   15   28    7 o   57.597   3.7566  1529.16  192.125  1529.16  192.125   0.0000   0.0000   57.597   3.7566  ?   ?       ?      ? 
1 1 1   15   28    8 o   59.404   2.7164  1599.17  143.284  1599.17  143.284   0.0000   0.0000   59.404   2.7164  ?   ?       ?      ? 
1 1 1   15   28    9 o   39.249   2.3126  737.515   73.430  796.763   89.647  616.715  128.007   42.023   2.4025   36.476   3.9522 5.546329 4.625123 
1 1 1   15   28   10 o   53.903   2.2948  1342.84  100.478  1366.97  120.720  1288.43  181.274   55.023   2.4709   52.784   3.8677 2.239399 4.589579 
1 1 1   15   28   11 f   29.110   2.5516  401.799   63.805  464.552   85.208  321.699   96.267   31.936   3.0048   26.284   4.1249 5.652294 5.103268 
1 1 1   15   28   12 o   20.842   2.3918  181.924   41.166  154.972   48.607  250.298   77.420   18.436   2.9693   23.248   3.7504 -4.812428 4.783560 
1 1 1   15   28   13 o   17.713   3.4259  149.721   55.519  193.843   85.452  117.492   73.033   19.803   4.8890   15.624   4.8006 4.178991 6.851876 
1 1 1   15   28   14 o   52.457   2.3446  1283.56  101.538  1321.06  124.010  1207.29  176.870   53.982   2.5872   50.933   3.9108 3.048656 4.689126 
1 1 1   15   28   15 o   21.584   2.6464  220.805   44.711  222.255   53.194  217.316   82.529   22.106   2.7099   21.061   4.5463 1.045378 5.292714 
1 1 1   15   29    0 o   54.860   3.8392  1382.84  184.915   0.0000   0.0000  1382.84  184.915   54.860   3.8392   54.860   3.8392 -0.000000 0.000000 
1 1 1   15   29    1 o   20.799   4.3352  208.772   77.468  208.772   77.468   0.0000   0.0000   20.799   4.3352  ?   ?       ?      ? 
1 1 1   15   29    2 o   34.685   2.1272  524.608   62.184  479.027   75.431  621.289  109.857   32.539   2.6108   36.831   3.3591 -4.292725 4.254393 
1 1 1   15   29    3 o   9.6168   2.5906   30.853   25.906   31.237   28.816   29.234   59.157   8.7160   3.0353   10.518   4.1990 -1.801612 5.181150 
1 1 1   15   29    4 o   24.729   3.9987  283.570   87.803   0.0000   0.0000  283.570   87.803  ?   ?    24.729   3.9987      ?      ? 
1 1 1   15   29    5 o   15.959   2.4519  114.976   34.745  114.976   34.745   0.0000   0.0000   15.959   2.4519  ?   ?       ?      ? 
1 1 1   15   29    6 o   34.607   2.4972  541.188   76.737  541.188   76.737   0.0000   0.0000   34.607   2.4972  ?   ?       ?      ? 
1 1 1   15   29    7 o   49.797   2.2634  1128.04   93.755  1116.32  114.015  1152.52  164.757   49.654   2.5859   49.940   3.7155 -0.2851448 4.526781 
1 1 1   15   29    8 o   21.565   2.7900  233.711   46.541  253.410   55.635  187.791   84.942   23.637   2.6508   19.493   4.9101 4.144272 5.579938 
1 1 1   15   29    9 o   50.735   2.6275  1193.12  118.163  1214.54  163.392  1169.63  171.088   51.284   3.5881   50.187   3.8392 1.097176 5.254934 
1 1 1   15   29   10 o   11.920   2.9661   60.455   38.221   64.160   47.810   53.893   63.621   11.914   3.9109   11.927   4.4604 -0.1323128E-01 5.932149 
1 1 1   15   29   11 o   25.990   2.5264  326.355   51.732  345.655   62.986  286.350   90.683   27.614   2.5688   24.366   4.3510 3.247543 5.052742 
1 1 1   15   29   12 o   47.190   1.9908  1026.19   79.311  1054.23   98.875  975.583  132.816   48.304   2.3052   46.076   3.2463 2.228500 3.981552 
1 1 1   15   29   13 o   7.8793   2.4346  -4.0247   27.708  -6.6586   31.699   4.5040   57.040   6.5072   2.8558   9.2515   3.9438 -2.744217 4.869201 
1 1 1   15   30    0 o   55.509   3.9154  1420.23  190.781   0.0000   0.0000  1420.23  190.781   55.509   3.9154   55.509   3.9154 -0.000000 0.000000 
1 1 1   15   30    1 o   12.950   3.2785   70.179   47.900   60.474   66.666   80.536   68.868   12.390   4.5792   13.511   4.6931 -1.120123 6.556998 
1 1 1   15   30    2 o   42.187   3.6356  822.630  136.189  822.630  136.189   0.0000   0.0000   42.187   3.6356  ?   ?       ?      ? 
1 1 1   15   30    3 o   65.755   2.9928  2038.78  172.060  1636.38  241.546  2453.29  245.154   58.785   4.6275   72.724   3.7964 -13.93892 5.985548 
1 1 1   15   30    4 o   16.086   4.5758  125.885   68.470  125.885   68.470   0.0000   0.0000   16.086   4.5758  ?   ?       ?      ? 
1 1 1   15   30    5 o   26.700   2.1443  295.068   41.938  273.821   46.748  382.663   94.920   24.659   2.1351   28.740   3.7195 -4.081871 4.288694 
1 1 1   15   30    6 o   34.089   2.3709  547.575   66.006  571.152   80.242  498.235  116.078   35.503   2.5454   32.676   4.0007 2.826138 4.741782 
1 1 1   15   30    7 o   13.442   4.8305   76.894   73.445   0.0000   0.0000   76.894   73.445  ?   ?    13.442   4.8305      ?      ? 
1 1 1   15   30    8 o   30.701   2.7040  440.078   73.336  452.680   99.829  425.305  108.088   31.262   3.5963   30.139   4.0389 1.122873 5.407921 
1 1 1   15   30    9 o   33.046   2.4714  567.553   57.303  622.908   65.908  396.104  115.991   37.207   1.9949   28.885   4.5223 8.321856 4.942790 
1 1 1   16    0    0 o   27.564   2.7259  347.236   65.221  347.236   65.221   0.0000   0.0000   27.564   2.7259   27.564   2.7259 -0.000000 0.000000 
1 1 1   16    0    1 o   60.309   2.3641  1623.08  126.159  1623.08  126.159   0.0000   0.0000   60.309   2.3641   60.309   2.3641 -0.000000 0.000000 
1 1 1   16    0    2 o   72.633   3.7604  2364.02  241.036  2364.02  241.036   0.0000   0.0000   72.633   3.7604   72.633   3.7604 -0.000000 0.000000 
1 1 1   16    0    3 o  214.210   6.4744 20507.54  1228.93 20507.54  1228.93   0.0000   0.0000  214.210   6.4744  214.210   6.4744 -0.000000 0.000000 
1 1 1   16    0    4 o   58.831   3.3333  1552.98  172.847  1552.98  172.847   0.0000   0.0000   58.831   3.3333   58.831   3.3333 -0.000000 0.000000 
1 1 1   16    0    5 o   22.056   2.8993  227.085   54.060  227.085   54.060   0.0000   0.0000   22.056   2.8993   22.056   2.8993 -0.000000 0.000000 
1 1 1   16    0    6 o   6.8490   3.6877   29.583   31.061   29.583   31.061   0.0000   0.0000   6.8490   3.6877   6.8490   3.6877 -0.000000 0.000000 
1 1 1   16    0    7 o   37.888   2.8737  648.791   95.400  648.791   95.400   0.0000   0.0000   37.888   2.8737   37.888   2.8737 -0.000000 0.000000 
1 1 1   16    0    8 o  104.860   3.0920  5011.64  267.110  5191.64  327.009  4650.75  463.025  107.906   3.4207  101.814   5.1517 -0.000000 0.000000 
1 1 1   16    0    9 o   54.287   2.2731  1316.04  109.134  1316.04  109.134   0.0000   0.0000   54.287   2.2731   54.287   2.2731 -0.000000 0.000000 
1 1 1   16    0   10 f   76.376   2.3880  2603.94  151.863  2595.22  185.832  2621.46  263.492   76.274   2.7520   76.478   3.9033 -0.000000 0.000000 
1 1 1   16    0   11 o   22.806   1.7859  239.420   34.379  239.543   53.729  239.335   44.735   22.726   2.7728   22.885   2.2515 -0.000000 0.000000 
1 1 1   16    0   12 o   42.049   2.0987  797.128   77.369  748.816  108.272  847.538  110.598   40.713   3.0337   43.384   2.9008 -0.000000 0.000000 
1 1 1   16    0   13 o  119.211   3.8696  6375.67  407.063  6753.74  575.821  5997.98  575.526  122.803   5.3032  115.618   5.6365 -0.000000 0.000000 
1 1 1   16    0   14 o  176.855   4.7145 14000.29  695.882 13954.65  852.506 14091.42  1204.66  176.709   5.4449  177.002   7.6979 -0.000000 0.000000 
1 1 1   16    0   15 o   5.1630   2.1521   13.719   15.355   16.207   17.372   4.8324   32.829   5.0837   2.7513   5.2422   3.3100 -0.000000 0.000000 
1 1 1   16    0   16 f   15.712   2.4230  129.573   26.591  137.645   32.049  111.741   47.634   17.195   2.1972   14.230   4.3192 -0.000000 0.000000 
1 1 1   16    0   17 o  217.920   6.6239 21306.84  1279.04 21306.84  1279.04   0.0000   0.0000  217.920   6.6239  217.920   6.6239 -0.000000 0.000000 
1 1 1   16    0   18 o   16.706   2.1013  127.885   26.453  115.762   31.676  155.824   48.088   15.582   2.4769   17.830   3.3951 -0.000000 0.000000 
1 1 1   16    0   19 o   27.778   1.6645  336.581   36.377  319.760   42.564  382.149   70.057   26.641   1.8188   28.915   2.7882 -0.000000 0.000000 
1 1 1   16    0   21 o   7.4796   2.0344   29.763   11.680   29.763   11.680   0.0000   0.0000   7.4796   2.0344   7.4796   2.0344 -0.000000 0.000000 
1 1 1   16    0   22 o  159.473   5.0630 11576.76  713.225 12049.84  1010.98 11108.01  1006.34  162.810   7.0229  156.137   7.2949 -0.000000 0.000000 
1 1 1   16    0   23 o   58.341   2.5596  1550.10  129.682  1286.37  184.083  1809.95  182.721   53.223   3.9450   63.458   3.2625 -0.000000 0.000000 
1 1 1   16    0   24 o   75.565   4.2142  2579.25  280.747   0.0000   0.0000  2579.25  280.747   75.565   4.2142   75.565   4.2142 -0.000000 0.000000 
1 1 1   16    0   25 o   35.924   3.1738  589.075   99.422   0.0000   0.0000  589.075   99.422   35.924   3.1738   35.924   3.1738 -0.000000 0.000000 
1 1 1   16    0   26 o  107.689   5.3088  5264.40  504.827  5264.40  504.827   0.0000   0.0000  107.689   5.3088  107.689   5.3088 -0.000000 0.000000 
1 1 1   16    0   27 o   35.331   2.0156  569.918   59.533  575.943   74.466  559.246   99.104   35.725   2.3715   34.937   3.2598 -0.000000 0.000000 
1 1 1   16    0   28 o   8.5891   3.0888   43.621   29.209   29.495   36.640   68.249   48.380   6.9919   3.9195   10.186   4.7749 -0.000000 0.000000 
1 1 1   16    0   29 o   31.603   1.9483  455.765   48.864  455.612   58.321  456.124   89.510   31.780   2.0874   31.426   3.2903 -0.000000 0.000000 
1 1 1   16    0   30 o   40.187   2.2418  726.521   79.429  726.521   79.429   0.0000   0.0000   40.187   2.2418   40.187   2.2418 -0.000000 0.000000 
1 1 1   16    0   31 o   6.7322   3.8767   25.667   37.198   25.667   37.198   0.0000   0.0000   6.7322   3.8767   6.7322   3.8767 -0.000000 0.000000 
1 1 1   16    0   32 o   88.303   3.4066  3516.62  266.198  3516.62  266.198   0.0000   0.0000   88.303   3.4066   88.303   3.4066 -0.000000 0.000000 
1 1 1   16    0   33 o   6.2452   2.6209   19.406   25.446   25.225   33.133   11.039   39.732   6.5146   3.6969   5.9757   3.7160 -0.000000 0.000000 
1 1 1   16    0   34 o   10.150   2.8865   53.966   20.492   80.649   50.416   48.685   22.428   11.106   4.8834   9.1941   3.0791 -0.000000 0.000000 
1 1 1   16    0   35 o   20.941   2.6909  224.587   42.066  250.464   54.209  185.417   66.695   23.157   2.7369   18.726   4.6338 -0.000000 0.000000 
1 1 1   16    0   36 o   63.842   2.8024  1872.65  157.251  1986.91  229.286  1771.18  216.076   65.696   3.9636   61.989   3.9627 -0.000000 0.000000 
1 1 1   16    1    0 o  143.808   4.4873  9225.69  571.733  9225.69  571.733   0.0000   0.0000  143.808   4.4873  143.808   4.4873 -0.000000 0.000000 
1 1 1   16    1    1 o  111.369   3.1109  5517.57  290.262  5499.51  355.548  5553.66  502.600  111.162   3.6021  111.575   5.0731 -0.4130020 6.221818 
1 1 1   16    1    2 o   41.117   1.7010  740.949   59.077  718.684   72.538  784.811  101.812   40.218   2.0312   42.015   2.7290 -1.796516 3.401992 
1 1 1   16    1    3 o   79.533   2.7953  2817.07  197.373  2761.59  279.582  2872.19  278.676   78.750   3.9983   80.317   3.9076 -1.566917 5.590658 
1 1 1   16    1    4 o  215.917   4.6171 20882.38  884.083 22086.11  1250.40 19679.12  1250.16  222.194   6.3377  209.640   6.7159 12.55423 9.234194 
1 1 1   16    1    5 o  165.944   5.1159 12352.10  753.606 12699.70  1066.45 12005.40  1065.07  168.299   7.1363  163.589   7.3323 4.709702 10.23176 
1 1 1   16    1    6 o  162.704   5.0267 11876.19  725.986 12230.87  1027.30 11522.35  1026.09  165.156   7.0052  160.253   7.2110 4.902237 10.05342 
1 1 1   16    1    7 o  131.430   4.1373  7697.04  482.836   0.0000   0.0000  7697.04  482.836  ?   ?   131.430   4.1373      ?      ? 
1 1 1   16    1    8 o  121.608   2.4881  6554.86  263.670  6730.60  417.372  6438.14  340.139  122.929   3.8237  120.287   3.1846 2.641579 4.976158 
1 1 1   16    1    9 o  117.082   2.6606  6105.59  276.581  6031.04  391.522  6179.85  390.767  116.366   3.7892  117.799   3.7359 -1.432106 5.321143 
1 1 1   16    1   10 o   40.803   1.1597  740.345   41.976  762.179   58.657  717.427   60.096   41.421   1.5948   40.186   1.6842 1.235790 2.319463 
1 1 1   16    1   11 o  182.222   3.9339 14846.90  636.508 14901.43  900.524 14792.47  899.792  182.559   5.5553  181.886   5.5713 0.6723328 7.867712 
1 1 1   16    1   12 o  111.536   3.0377  5414.38  286.744  5135.06  351.349  5971.50  496.203  107.389   3.6846  115.684   4.8306 -8.294838 6.075478 
1 1 1   16    1   13 o  101.587   3.3751  4605.68  304.422  4549.51  431.229  4661.48  429.810  100.966   4.8100  102.209   4.7359 -1.242989 6.750221 
1 1 1   16    1   14 o  111.169   3.6453  5530.29  359.280  5192.53  509.089  5865.43  507.114  107.760   5.3205  114.579   4.9844 -6.819717 7.290557 
1 1 1   16    1   15 o  132.707   2.9744  7859.81  350.407  7676.11  496.485  8042.13  494.621  131.152   4.2633  134.261   4.1489 -3.108704 5.948887 
1 1 1   16    1   16 o   86.449   2.1257  3328.04  163.134  3270.97  231.738  3384.11  229.689   85.711   3.0449   87.187   2.9669 -1.476151 4.251344 
1 1 1   16    1   17 o   94.767   2.2855  4010.38  191.805  3685.12  271.967  4332.24  270.544   90.921   3.3687   98.613   3.0897 -7.692200 4.571069 
1 1 1   16    1   18 o   55.321   1.9625  1340.75   92.212  1289.83  113.771  1438.25  157.431   53.838   2.3799   56.804   3.1212 -2.966045 3.925070 
1 1 1   16    1   19 o  101.491   2.9721  4626.76  251.203  4579.41  437.978  4649.98  306.657  100.942   4.8865  102.040   3.3845 -1.097816 5.944110 
1 1 1   16    1   21 o   52.472   2.3251  1235.90  107.854  1135.60  155.329  1329.28  149.875   50.388   3.4717   54.557   3.0938 -4.169170 4.650226 
1 1 1   16    1   22 o   44.489   1.3809  873.030   53.122  916.841   86.426  846.428   67.346   45.365   2.1455   43.614   1.7390 1.750984 2.761797 
1 1 1   16    1   23 o   24.632   1.3445  277.029   26.957  252.706   47.979  288.249   32.587   23.806   2.2698   25.458   1.4416 -1.652300 2.688912 
1 1 1   16    1   24 o  114.909   3.8052  5941.10  388.250   0.0000   0.0000  5941.10  388.250  ?   ?   114.909   3.8052      ?      ? 
1 1 1   16    1   25 o   68.683   3.7690  2124.51  229.857   0.0000   0.0000  2124.51  229.857  ?   ?    68.683   3.7690      ?      ? 
1 1 1   16    1   26 o   82.197   1.9961  3027.36  142.734  3017.39  225.433  3034.02  184.406   82.013   3.0956   82.382   2.5209 -0.3693390 3.992244 
1 1 1   16    1   27 o   42.022   1.7547  787.966   51.741  792.702  117.557  786.828   57.623   42.006   3.1517   42.038   1.5437 -0.3196716E-01 3.509476 
1 1 1   16    1   28 o   45.115   1.4159  894.716   53.767  950.914   93.391  866.856   65.757   46.124   2.2803   44.106   1.6790 2.017956 2.831763 
1 1 1   16    1   29 o   17.125   1.5968  120.452   22.381  159.613   42.705  105.622   26.280   18.868   2.5489   15.381   1.9242 3.487329 3.193655 
1 1 1   16    1   30 o   64.949   1.7407  1868.21   99.247  2037.88  154.770  1749.72  129.341   67.391   2.5864   62.507   2.3303 4.883831 3.481386 
1 1 1   16    1   31 o   92.809   3.5036  3904.99  288.731   0.0000   0.0000  3904.99  288.731  ?   ?    92.809   3.5036      ?      ? 
1 1 1   16    1   32 o   53.784   2.1481  1309.30   86.851  1304.49  178.752  1310.79   99.369   53.461   3.7655   54.108   2.0683 -0.6467285 4.296166 
1 1 1   16    1   33 o   19.081   1.7817  165.511   29.242  158.874   47.117  169.669   37.293   18.728   2.8334   19.435   2.1611 -0.7068367 3.563465 
1 1 1   16    1   34 o   41.323   1.5484  759.169   55.132  805.313   90.671  732.102   69.443   42.248   2.4170   40.398   1.9359 1.850166 3.096750 
1 1 1   16    1   35 o   12.064   1.7583   81.412   15.454   41.111   32.756   92.952   17.528   9.7012   3.2396   14.427   1.3682 -4.726246 3.516677 
1 1 1   16    1   36 o   23.152   1.5898  248.816   29.996  260.501   36.400  224.088   52.951   24.106   1.7006   22.197   2.6865 1.908072 3.179511 
1 1 1   16    2    0 o  183.666   7.9862 15150.04  1296.83 15150.04  1296.83   0.0000   0.0000  183.666   7.9862  183.666   7.9862 -0.000000 0.000000 
1 1 1   16    2    1 f  104.489   2.4227  4860.67  224.579  4623.41  317.526  5098.17  317.680  101.930   3.5083  107.047   3.3422 -5.116928 4.845406 
1 1 1   16    2    2 o  145.090   2.9176  9391.21  367.939  9300.94  581.853  9451.35  474.959  144.460   4.5361  145.721   3.6707 -1.260178 5.835238 
1 1 1   16    2    3 o   11.350   2.0182   61.943   19.750   68.837   24.038   47.623   34.645   12.247   2.2947   10.452   3.3207 1.794808 4.036468 
1 1 1   16    2    4 o  130.946   4.1388  7663.14  481.171  7532.04  680.313  7794.38  680.645  129.818   5.9019  132.074   5.8039 -2.255814 8.277500 
1 1 1   16    2    5 o   25.827   1.2534  296.716   28.402  293.690   43.546  298.957   37.468   25.711   1.9074   25.943   1.6265 -0.2320347 2.506780 
1 1 1   16    2    6 o   83.010   2.0379  3064.94  150.151  3174.32  212.879  2956.65  211.817   84.486   2.8377   81.534   2.9258 2.952377 4.075831 
1 1 1   16    2    7 o   39.575   1.7171  688.030   56.691  720.018   99.944  672.856   68.836   40.237   2.7973   38.913   1.9922 1.323978 3.434238 
1 1 1   16    2    8 o   57.118   1.8709  1449.56   94.890   0.0000   0.0000  1449.56   94.890  ?   ?    57.118   1.8709      ?      ? 
1 1 1   16    2    9 o   45.749   1.7437  938.343   60.499  915.343  122.696  945.732   69.540   45.359   3.0463   46.139   1.6974 -0.7796898 3.487313 
1 1 1   16    2   10 o   70.212   2.6143  2200.26  162.176  2474.56  230.912  1933.25  227.822   74.552   3.4882   65.873   3.8950 8.679535 5.228599 
1 1 1   16    2   11 o   58.377   1.9868  1483.36   97.595  1615.76  170.571  1418.92  118.998   60.257   3.1879   56.497   2.3721 3.760521 3.973638 
1 1 1   16    2   12 o   40.538   1.7777  731.570   59.815  727.763  105.188  733.390   72.716   40.450   2.9286   40.626   2.0158 -0.1757965 3.555331 
1 1 1   16    2   13 o  104.716   2.9755  4874.65  260.833  4928.68  452.839  4847.82  319.080  105.079   4.8534  104.353   3.4436 0.7259064 5.950920 
1 1 1   16    2   14 o   97.193   2.1073  4203.35  177.921  4204.85  282.566  4202.37  229.023   97.184   3.2745   97.202   2.6535 -0.1744080E-01 4.214637 
1 1 1   16    2   15 o   92.578   2.2311  3816.56  183.380  3767.16  260.426  3865.15  258.266   91.981   3.1886   93.175   3.1216 -1.194206 4.462271 
1 1 1   16    2   16 o  111.625   3.1864  5829.07  266.185  5076.39  533.143  6079.00  307.216  106.397   5.6433  116.853   2.9609 -10.45583 6.372842 
1 1 1   16    2   17 o  107.959   2.5106  5198.11  240.646  5296.73  341.465  5100.80  339.197  108.980   3.5287  106.939   3.5722 2.040543 5.021161 
1 1 1   16    2   18 o   57.104   2.5016  1476.81  121.809  2013.52  176.324  986.831  168.473   67.222   2.9540   46.986   4.0381 20.23582 5.003278 
1 1 1   16    2   19 o   16.297   1.2998  116.786   18.669  107.749   24.643  128.960   28.602   15.566   1.7829   17.027   1.8917 -1.461588 2.599521 
1 1 1   16    2   20 o   86.181   3.0080  3313.63  230.186   0.0000   0.0000  3313.63  230.186  ?   ?    86.181   3.0080      ?      ? 
1 1 1   16    2   21 o   54.706   2.0361  1387.33   82.171  1242.55  169.325  1431.93   93.978   52.683   3.6196   56.729   1.8657 -4.045158 4.072148 
1 1 1   16    2   22 o  135.555   2.8205  8303.25  331.251  8034.09  524.972  8481.31  426.985  133.532   4.4276  137.578   3.4952 -4.046661 5.640942 
1 1 1   16    2   23 o   40.964   1.3814  732.602   49.137  816.749   79.837  681.290   62.344   42.810   2.1003   39.119   1.7948 3.690887 2.762700 
1 1 1   16    2   24 o  115.491   3.2338  5921.93  314.878  6406.11  546.524  5681.35  385.244  118.639   5.1880  112.342   3.8620 6.296509 6.467587 
1 1 1   16    2   25 o   34.937   1.9207  559.550   54.153  512.744   97.889  580.193   65.007   33.800   3.2616   36.074   2.0295 -2.274078 3.841493 
1 1 1   16    2   26 o   28.203   1.4156  349.639   34.790  380.227   55.700  330.073   44.549   29.191   2.1489   27.216   1.8435 1.975231 2.831288 
1 1 1   16    2   27 o   34.954   1.6161  546.085   50.114  573.555   70.971  518.769   70.772   35.836   2.2303   34.072   2.3393 1.764557 3.232133 
1 1 1   16    2   28 o   65.176   1.5673  1898.59   90.654  1979.31  128.595  1818.85  127.816   66.561   2.1758   63.791   2.2565 2.770073 3.134658 
1 1 1   16    2   29 o   29.758   1.2852  398.719   32.984  379.417   52.707  411.143   42.288   29.142   2.0369   30.375   1.5679 -1.232601 2.570427 
1 1 1   16    2   30 o   78.410   1.7545  2758.23  121.944  2962.77  173.398  2558.07  171.527   81.313   2.4016   75.508   2.5583 5.804291 3.508947 
1 1 1   16    2   31 o   28.508   1.3509  366.985   32.823  348.762   53.956  377.690   41.355   27.913   2.1769   29.102   1.6004 -1.189150 2.701873 
1 1 1   16    2   32 o   49.763   1.3330  1092.01   58.100  1196.91   91.480  1021.09   75.218   51.718   1.9920   47.808   1.7719 3.910324 2.666064 
1 1 1   16    2   33 o   21.610   1.4666  200.795   23.787  226.511   50.627  193.510   26.947   22.400   2.5453   20.820   1.4576 1.580250 2.933155 
1 1 1   16    2   34 o   23.753   1.4707  256.412   30.618  278.268   41.341  229.859   45.567   24.914   1.8687   22.592   2.2715 2.322592 2.941430 
1 1 1   16    2   35 o   48.597   2.0012  1072.57   77.413  1070.02   91.215  1079.13  146.363   48.758   2.1069   48.437   3.4030 0.3204956 4.002462 
1 1 1   16    2   36 o   29.297   1.6135  385.590   41.633  371.344   55.051  404.624   63.633   28.695   2.1606   29.900   2.3968 -1.204649 3.226913 
1 1 1   16    3    0 o  125.824   4.0397  7099.96  448.550  7532.28  634.518  6668.12  634.174  129.715   5.5318  121.932   5.8887 -0.000000 0.000000 
1 1 1   16    3    1 o  160.400   3.9642 11337.74  491.762 11182.85  567.798 11802.69  983.726  158.465   4.0353  162.336   6.8246 -3.871033 7.928316 
1 1 1   16    3    2 f  125.031   3.4131  6930.43  358.015  7095.31  620.732  6848.25  438.253  126.051   5.5459  124.011   3.9800 2.039536 6.826225 
1 1 1   16    3    3 o  139.025   3.0733  8612.38  379.374  8711.41  536.774  8513.53  536.259  139.827   4.3233  138.224   4.3692 1.602463 6.146640 
1 1 1   16    3    4 f  139.119   4.3653  8659.64  538.944  8995.38  762.555  8324.56  761.809  141.834   6.0549  136.404   6.2897 5.429459 8.730543 
1 1 1   16    3    5 o   71.910   2.2623  2291.60  136.619  2273.17  167.545  2328.17  236.010   71.504   2.6389   72.316   3.6755 -0.8117828 4.524665 
1 1 1   16    3    6 o  146.297   3.9834  9612.72  485.958  9428.81  843.380  9704.14  594.584  145.072   6.5472  147.521   4.5392 -2.448517 7.966759 
1 1 1   16    3    7 o  156.748   3.4233 10966.41  476.258 11355.76  674.538 10579.38  672.528  159.536   4.7617  153.960   4.9194 5.575745 6.846519 
1 1 1   16    3    8 o   93.743   2.7862  3967.99  217.615  4074.61  267.233  3758.10  374.935   95.696   3.1449   91.790   4.6002 3.905594 5.572465 
1 1 1   16    3    9 o  179.182   4.4652 14318.37  710.429   0.0000   0.0000 14318.37  710.429  ?   ?   179.182   4.4652      ?      ? 
1 1 1   16    3   10 o  132.779   3.2538  7584.13  336.516  8456.83  676.706  7297.41  387.876  137.525   5.5416  128.033   3.4118 9.492691 6.507651 
1 1 1   16    3   11 o   95.955   3.2092  4097.17  273.429   0.0000   0.0000  4097.17  273.429  ?   ?    95.955   3.2092      ?      ? 
1 1 1   16    3   12 o   72.224   3.7182  2322.84  238.451   0.0000   0.0000  2322.84  238.451  ?   ?    72.224   3.7182      ?      ? 
1 1 1   16    3   13 o   72.038   2.6335  2307.79  168.455   0.0000   0.0000  2307.79  168.455  ?   ?    72.038   2.6335      ?      ? 
1 1 1   16    3   14 o  315.688   7.9122 45762.63  1910.03 45616.16  3824.52 45811.30  2204.65  312.723   13.773  318.654   7.7918 -5.931183 15.82435 
1 1 1   16    3   15 o   51.546   1.7695  1127.70   70.144  1290.79  144.719  1077.63   80.193   53.848   3.0267   49.243   1.8340 4.605373 3.539008 
1 1 1   16    3   16 o  184.458   4.9503 15366.00  761.910 15292.15  1324.28 15402.55  931.529  183.623   8.1220  185.292   5.6618 -1.668839 9.900681 
1 1 1   16    3   17 o   15.256   1.1208  103.178   14.806  102.302   18.907  104.568   23.809   15.174   1.4032   15.338   1.7482 -0.1639748 2.241694 
1 1 1   16    3   18 o   23.290   1.1761  211.998   22.038  314.006   44.012  177.862   25.460   26.574   1.8652   20.006   1.4332 6.567589 2.352260 
1 1 1   16    3   19 o   25.591   4.4597  308.231  100.713  321.064  143.262  295.691  141.612   26.115   6.2596   25.067   6.3540 1.048748 8.919360 
1 1 1   16    3   20 o   33.948   1.6682  528.360   48.161  454.311   77.142  575.658   61.652   31.924   2.7214   35.972   1.9302 -4.047625 3.336376 
1 1 1   16    3   21 o   49.530   2.0302  1114.80   81.879  1044.99  146.716  1146.37   98.674   48.328   3.4190   50.733   2.1904 -2.405666 4.060477 
1 1 1   16    3   22 o  121.666   3.4173  6640.40  349.816  6534.81  429.386  6848.80  603.240  120.575   4.0106  122.758   5.5342 -2.183380 6.834618 
1 1 1   16    3   23 o   65.984   2.2151  1919.45  122.698  2041.89  214.263  1859.71  149.669   67.440   3.5781   64.528   2.6121 2.911339 4.430102 
1 1 1   16    3   24 o   57.664   3.4222  1492.56  175.226   0.0000   0.0000  1492.56  175.226  ?   ?    57.664   3.4222      ?      ? 
1 1 1   16    3   25 o   63.110   1.6616  1780.18   90.959  1770.57  144.814  1786.44  116.896   62.930   2.5916   63.290   2.0801 -0.3600235 3.323120 
1 1 1   16    3   26 o   78.796   1.7866  2734.64  118.309  2903.32  206.076  2651.72  144.493   80.498   2.8831   77.094   2.1108 3.404404 3.573152 
1 1 1   16    3   27 f   19.278   1.2205  156.271   19.250  189.619   36.271  143.195   22.713   20.618   1.9812   17.938   1.4260 2.680874 2.441017 
1 1 1   16    3   28 o   17.572   1.4551  141.977   21.968  160.199   28.939  117.195   33.748   18.957   1.7192   16.186   2.3482 2.771187 2.910257 
1 1 1   16    3   29 o   31.491   1.2122  447.301   33.420  525.398   46.821  366.185   47.717   34.339   1.5355   28.643   1.8762 5.696459 2.424447 
1 1 1   16    3   30 o   32.768   1.4494  498.906   40.348  568.567   52.537  398.736   63.000   35.706   1.6571   29.831   2.3784 5.875179 2.898768 
1 1 1   16    3   31 o   73.235   2.1399  2418.65  138.563  2725.94  199.336  2131.35  192.746   77.787   2.8860   68.684   3.1604 9.103943 4.279856 
1 1 1   16    3   32 o   8.4197   1.9889   14.672   17.730  -2.6376   20.799   60.700   33.916   5.4244   2.3477   11.415   3.2112 -5.990774 3.977841 
1 1 1   16    3   33 o   61.479   1.9217  1711.17  104.737  1709.96  152.404  1712.25  144.178   61.424   2.7943   61.533   2.6388 -0.1091309 3.843337 
1 1 1   16    3   34 f   25.928   2.0018  313.730   42.053  327.734   50.794  283.221   74.976   27.000   2.1187   24.857   3.3970 2.142794 4.003547 
1 1 1   16    3   35 o   56.418   2.1207  1453.48   93.882  1454.56  109.789  1450.53  181.083   56.821   2.1760   56.015   3.6407 0.8060341 4.241434 
1 1 1   16    3   36 o   28.018   1.5201  359.831   35.923  374.150   44.871  334.268   59.951   28.880   1.7498   27.156   2.4863 1.724360 3.040248 
1 1 1   16    4    0 o  186.023   5.7211 15546.53  940.917 15485.65  1331.62 15607.23  1329.70  185.651   8.1131  186.395   8.0685 -0.000000 0.000000 
1 1 1   16    4    1 o   88.145   1.7353  3453.87  135.793  3385.45  192.142  3522.14  191.939   87.272   2.4795   89.018   2.4283 -1.746460 3.470510 
1 1 1   16    4    2 o  125.501   2.8148  7017.15  313.461  7319.84  443.615  6715.31  442.989  128.213   3.8966  122.789   4.0630 5.424263 5.629541 
1 1 1   16    4    3 o   93.239   2.7168  3867.82  212.419  3861.50  260.539  3880.34  366.851   93.170   3.1493   93.308   4.4278 -0.1378479 5.433547 
1 1 1   16    4    4 o   34.326   1.5460  528.555   46.227  551.657   60.577  496.344   71.530   35.236   1.9361   33.416   2.4107 1.820221 3.091959 
1 1 1   16    4    5 o   71.159   2.3302  2300.09  137.089  2121.73  237.997  2388.66  167.705   69.020   3.8834   73.298   2.5767 -4.278419 4.660490 
1 1 1   16    4    6 o  269.275   5.7265 32658.92  1368.61 33781.27  1936.55 31538.99  1934.46  273.962   7.9607  264.588   8.2339 9.373779 11.45294 
1 1 1   16    4    7 o  128.448   3.6004  7456.15  385.092  7633.71  472.309  7104.02  665.117  130.889   4.0639  126.007   5.9446 4.882187 7.200873 
1 1 1   16    4    8 o  158.741   4.0035 11234.63  487.706 11333.26  979.225 11202.09  562.426  158.919   6.9394  158.562   3.9947 0.3572845 8.007012 
1 1 1   16    4    9 o  115.126   3.2454  5922.20  311.396  5886.31  542.986  5939.79  380.116  114.769   5.3282  115.483   3.7069 -0.7143784 6.490807 
1 1 1   16    4   10 o  108.423   3.2099  5371.53  286.421  4893.21  499.505  5605.85  349.605  104.637   5.3762  112.210   3.5088 -7.573090 6.419883 
1 1 1   16    4   11 o  114.599   3.6943  5847.88  375.922   0.0000   0.0000  5847.88  375.922  ?   ?   114.599   3.6943      ?      ? 
1 1 1   16    4   12 o   96.498   3.2276  4143.83  276.553   0.0000   0.0000  4143.83  276.553  ?   ?    96.498   3.2276      ?      ? 
1 1 1   16    4   13 o   64.922   2.2432  1908.14  119.370  1790.80  211.550  1962.95  144.587   63.400   3.7579   66.444   2.4507 -3.044006 4.486365 
1 1 1   16    4   14 o   31.247   1.7575  454.887   37.961  401.592   85.133  468.114   42.410   30.033   3.1923   32.461   1.4714 -2.428131 3.515092 
1 1 1   16    4   15 o   84.972   2.4413  3207.06  157.806  3236.38  321.218  3197.73  181.177   85.149   4.2485   84.794   2.4063 0.3548889 4.882616 
1 1 1   16    4   16 o   30.243   1.8617  443.260   37.691  352.828   85.550  465.041   41.985   28.134   3.4245   32.353   1.4615 -4.218561 3.723365 
1 1 1   16    4   17 o  103.090   3.0345  4787.26  259.173  4651.01  454.264  4853.01  315.575  101.860   5.0225  104.319   3.4069 -2.458649 6.068929 
1 1 1   16    4   19 o  104.275   2.4600  4860.29  227.670  4749.39  324.155  4968.25  319.836  103.089   3.5412  105.462   3.4154 -2.372688 4.919919 
1 1 1   16    4   20 o   64.578   2.5942  1873.22  148.133  1731.59  213.604  2004.44  205.608   62.190   3.8682   66.967   3.4578 -4.776955 5.188359 
1 1 1   16    4   21 o   54.105   2.0445  1294.67   91.272  1341.27  163.843  1273.70  109.904   54.748   3.3704   53.462   2.3152 1.285793 4.088938 
1 1 1   16    4   22 o   73.114   1.9392  2387.91  125.849  2372.87  180.126  2402.26  175.905   72.883   2.7833   73.346   2.7010 -0.4630280 3.878423 
1 1 1   16    4   23 o   31.817   1.6841  424.975   40.160  502.493   86.622  403.750   45.326   33.516   2.9107   30.118   1.6949 3.398077 3.368176 
1 1 1   16    4   24 o   65.785   2.5649  1933.35  149.824   0.0000   0.0000  1933.35  149.824  ?   ?    65.785   2.5649      ?      ? 
1 1 1   16    4   25 o   28.044   1.4145  349.073   34.019  356.784   56.177  344.608   42.748   28.272   2.2378   27.815   1.7308 0.4566765 2.828990 
1 1 1   16    4   26 o   33.658   1.4104  492.294   40.547  551.669   68.909  460.848   50.148   35.154   2.2076   32.162   1.7560 2.991436 2.820800 
1 1 1   16    4   27 o   46.340   1.2784  962.212   52.277  1069.72   73.250  850.610   74.631   49.004   1.6834   43.676   1.9244 5.328320 2.556777 
1 1 1   16    4   28 o   33.219   1.2384  479.386   36.017  573.480   57.019  416.916   46.460   35.858   1.7908   30.580   1.7110 5.278099 2.476775 
1 1 1   16    4   29 o   33.297   1.8997  507.353   49.954  519.679   58.942  475.930   94.111   34.115   1.9458   32.479   3.2633 1.635662 3.799353 
1 1 1   16    4   30 o   75.046   2.4082  2562.92  140.645  2579.03  163.876  2517.86  274.031   75.844   2.4334   74.248   4.1565 1.596191 4.816427 
1 1 1   16    4   31 o   81.643   2.2198  3021.65  160.288  2880.21  233.731  3147.23  220.233   79.758   3.3003   83.528   2.9694 -3.769882 4.439528 
1 1 1   16    4   32 o   23.070   1.8297  241.285   37.079  226.222   55.620  253.335   49.747   22.391   2.7975   23.750   2.3590 -1.359068 3.659331 
1 1 1   16    4   33 o   30.561   1.5717  418.132   42.512  394.190   57.368  447.293   63.312   29.603   2.1824   31.519   2.2622 -1.915865 3.143331 
1 1 1   16    4   34 o   80.210   2.5996  2911.92  185.146  2911.92  185.146   0.0000   0.0000   80.210   2.5996  ?   ?       ?      ? 
1 1 1   16    4   35 o   16.190   2.4125  119.681   32.420  106.603   40.073  144.454   55.154   15.011   3.1088   17.370   3.6899 -2.359133 4.824941 
1 1 1   16    5    0 o   57.940   2.0852  1533.92   99.620  1594.97  122.468  1414.51  171.269   59.787   2.3148   56.092   3.4691 -0.000000 0.000000 
1 1 1   16    5    1 o   63.748   1.7277  1806.41   97.798  1814.68  138.457  1798.18  138.159   63.894   2.4405   63.603   2.4464 0.2913170 3.455496 
1 1 1   16    5    2 o  178.378   4.4234 14151.69  608.565 14061.95  703.009 14420.00  1215.59  177.607   4.4577  179.150   7.6416 -1.542282 8.846793 
1 1 1   16    5    3 o  133.711   2.7060  7945.90  315.305  7879.31  407.640  8045.09  497.474  133.053   3.4504  134.369   4.1695 -1.315552 5.412023 
1 1 1   16    5    4 o   89.079   2.3384  3373.02  164.056  3203.21  189.761  3875.53  326.439   84.883   2.5177   93.275   3.9414 -8.392418 4.676879 
1 1 1   16    5    5 o   96.136   2.2815  4112.45  194.757  4145.13  276.301  4080.18  274.565   96.516   3.2240   95.757   3.2292 0.7595901 4.563086 
1 1 1   16    5    6 o   91.923   4.4186  3767.61  360.654   0.0000   0.0000  3767.61  360.654  ?   ?    91.923   4.4186      ?      ? 
1 1 1   16    5    7 o   21.472   1.7753  206.051   30.812  202.354   56.646  207.604   36.719   21.328   2.9911   21.615   1.9131 -0.2875938 3.550618 
1 1 1   16    5    8 o  149.186   3.9567 10183.97  446.549  9504.90  897.378 10407.46  514.815  145.516   6.9451  152.855   3.7930 -7.339127 7.913371 
1 1 1   16    5    9 o   39.955   1.7593  694.067   58.321  753.526  104.772  667.372   70.202   41.158   2.8668   38.752   2.0402 2.406120 3.518674 
1 1 1   16    5   10 o   20.544   2.0121  201.403   31.064  167.503   58.080  214.986   36.764   19.092   3.5569   21.997   1.8823 -2.904745 4.024268 
1 1 1   16    5   11 o  104.761   3.4361  4884.99  319.628   0.0000   0.0000  4884.99  319.628  ?   ?   104.761   3.4361      ?      ? 
1 1 1   16    5   12 f  101.741   2.7460  4603.81  248.075   0.0000   0.0000  4603.81  248.075  ?   ?   101.741   2.7460      ?      ? 
1 1 1   16    5   13 o   60.464   1.9278  1591.15   89.339  1696.08  182.298  1557.98  102.491   61.719   3.3264   59.209   1.9494 2.509865 3.855581 
1 1 1   16    5   14 o  116.183   3.7986  6044.42  391.756  5940.33  557.644  6145.86  550.478  115.180   5.4525  117.185   5.2903 -2.004692 7.597185 
1 1 1   16    5   15 o   85.690   2.4401  3242.16  159.269  3330.91  325.007  3214.11  182.712   86.374   4.2377   85.007   2.4206 1.367035 4.880291 
1 1 1   16    5   16 o  108.161   3.0922  5208.38  278.672  5292.01  488.733  5168.09  339.218  108.676   5.0647  107.647   3.5489 1.028488 6.184313 
1 1 1   16    5   17 o   51.012   2.0246  1224.11   74.224  1048.73  156.695  1274.84   84.279   48.471   3.6407   53.552   1.7724 -5.080200 4.049202 
1 1 1   16    5   18 o   86.306   3.0900  3349.61  236.050  3121.99  339.041  3563.74  328.843   83.412   4.5776   89.201   4.1518 -5.789856 6.179955 
1 1 1   16    5   19 o   42.720   2.1664  809.225   81.753  934.868  120.485  702.020  111.294   45.781   2.9639   39.659   3.1604 6.121552 4.332801 
1 1 1   16    5   20 f  110.639   3.6262  5477.25  356.248   0.0000   0.0000  5477.25  356.248  ?   ?   110.639   3.6262      ?      ? 
1 1 1   16    5   21 o   80.716   2.3290  2832.64  143.545  3079.93  295.609  2756.33  164.204   82.798   4.0208   78.633   2.3518 4.165222 4.658059 
1 1 1   16    5   22 o   56.926   2.0327  1482.43   87.183  1383.90  176.252  1514.35  100.315   55.539   3.5740   58.313   1.9374 -2.773998 4.065331 
1 1 1   16    5   23 o   75.000   2.7724  2514.91  184.632   0.0000   0.0000  2514.91  184.632  ?   ?    75.000   2.7724      ?      ? 
1 1 1   16    5   24 o  104.794   3.5336  4934.77  328.804   0.0000   0.0000  4934.77  328.804  ?   ?   104.794   3.5336      ?      ? 
1 1 1   16    5   25 o   83.294   2.5928  3124.10  166.669  3127.71  330.760  3122.87  192.957   83.028   4.4865   83.561   2.6006 -0.5336304 5.185699 
1 1 1   16    5   26 f   33.525   1.3426  474.626   34.843  555.785   71.493  449.344   39.903   35.274   2.2826   31.776   1.4142 3.497856 2.685154 
1 1 1   16    5   27 f   86.545   2.2301  3367.62  171.184  3301.60  246.549  3429.08  237.867   85.697   3.2400   87.393   3.0653 -1.695892 4.460264 
1 1 1   16    5   28 o   67.152   1.7381  2019.86  102.122  2020.26  133.540  2019.30  158.488   67.211   2.2376   67.094   2.6603 0.1170578 3.476236 
1 1 1   16    5   29 o   34.795   1.7405  542.839   53.718  550.849   74.596  534.212   77.419   35.070   2.3955   34.520   2.5258 0.5504723 3.481096 
1 1 1   16    5   30 f   43.549   1.4950  856.830   56.462  891.774   73.301  805.849   88.538   44.690   1.8472   42.407   2.3513 2.282425 2.990090 
1 1 1   16    5   31 o   62.081   1.9349  1737.76  106.137  1707.01  157.280  1763.47  143.821   61.530   2.8787   62.632   2.5861 -1.101940 3.869758 
1 1 1   16    5   32 o   13.704   2.3056  101.112   22.500   53.968   57.381  109.678   24.458   11.745   4.2628   15.664   1.7585 -3.919234 4.611257 
1 1 1   16    5   33 o   74.359   1.9026  2501.11  124.299  2478.71  164.039  2531.32  190.478   74.073   2.4940   74.644   2.8738 -0.5713654 3.805161 
1 1 1   16    5   34 o   46.742   1.9178  1021.86   73.976  1083.45   91.082  902.501  126.805   49.080   2.0900   44.404   3.2161 4.675678 3.835503 
1 1 1   16    5   35 o   40.601   1.8766  720.344   60.066  689.220   69.685  810.321  118.482   39.150   2.0046   42.052   3.1731 -2.901367 3.753248 
1 1 1   16    6    0 o   99.547   3.3472  4439.08  294.320  4507.26  419.385  4372.92  413.148  100.306   4.7327   98.789   4.7347 -0.000000 0.000000 
1 1 1   16    6    1 o  145.713   2.9848  9571.64  375.843  8958.34  594.471  9980.02  485.096  141.710   4.7244  149.716   3.6490 -8.006577 5.969507 
1 1 1   16    6    2 o   57.737   1.4849  1468.41   74.999  1409.95   97.157  1554.63  117.980   56.331   1.9424   59.142   2.2466 -2.811405 2.969866 
1 1 1   16    6    3 o  104.867   2.2433  4930.23  204.048  5077.20  264.042  4712.33  321.506  106.849   2.7830  102.886   3.5192 3.962791 4.486684 
1 1 1   16    6    4 o   53.363   1.5852  1269.31   74.891  1178.48  107.193  1355.91  104.676   51.490   2.3445   55.236   2.1342 -3.745941 3.170457 
1 1 1   16    6    5 o  163.462   4.2481 11733.02  586.535 12678.10  1014.73 11258.84  718.773  168.131   6.7970  158.792   5.0977 9.339325 8.496260 
1 1 1   16    6    6 o  120.306   3.8482  6447.11  411.079   0.0000   0.0000  6447.11  411.079  ?   ?   120.306   3.8482      ?      ? 
1 1 1   16    6    7 o   74.399   2.7909  2483.61  182.724  2120.77  260.030  2837.55  256.821   68.972   4.2459   79.825   3.6233 -10.85345 5.581717 
1 1 1   16    6    8 o  156.553   3.8621 10733.73  467.476 11413.00  940.151 10510.62  538.805  159.520   6.6374  153.586   3.9509 5.933548 7.724291 
1 1 1   16    6    9 o  143.219   4.5181  9189.50  574.511  9367.51  814.626  9013.36  810.354  144.608   6.3443  141.830   6.4346 2.778030 9.036234 
1 1 1   16    6   10 o   90.772   4.4017  3673.39  354.778   0.0000   0.0000  3673.39  354.778  ?   ?    90.772   4.4017      ?      ? 
1 1 1   16    6   11 o  201.170   6.1228 18120.82  1093.71   0.0000   0.0000 18120.82  1093.71  ?   ?   201.170   6.1228      ?      ? 
1 1 1   16    6   12 o   81.373   2.3379  2943.80  168.919   0.0000   0.0000  2943.80  168.919  ?   ?    81.373   2.3379      ?      ? 
1 1 1   16    6   13 o   83.164   2.4083  3064.53  152.012  3111.51  310.955  3049.78  174.254   83.512   4.1934   82.817   2.3696 0.6953049 4.816580 
1 1 1   16    6   14 o   80.839   4.0741  2915.75  292.443   0.0000   0.0000  2915.75  292.443  ?   ?    80.839   4.0741      ?      ? 
1 1 1   16    6   15 o   80.186   2.3530  2846.77  142.889  2901.13  293.460  2829.88  163.592   80.606   4.1001   79.765   2.3097 0.8412704 4.705925 
1 1 1   16    6   16 o   47.906   1.7920  984.748   64.615  1091.04  136.610  954.117   73.336   49.482   3.1092   46.330   1.7827 3.152271 3.583999 
1 1 1   16    6   17 o   58.992   2.3690  1549.06  124.093   0.0000   0.0000  1549.06  124.093  ?   ?    58.992   2.3690      ?      ? 
1 1 1   16    6   18 o   71.050   2.6747  2252.43  168.120  2537.64  243.969  1994.54  231.997   75.341   3.6468   66.759   3.9137 8.581978 5.349436 
1 1 1   16    6   19 o   69.864   2.7023  2183.12  167.572  2228.12  241.059  2141.05  233.105   70.556   3.8477   69.172   3.7952 1.384903 5.404500 
1 1 1   16    6   20 o   48.689   1.7061  1024.06   65.490  1127.45  128.868  988.059   76.041   50.255   2.8879   47.124   1.8173 3.131126 3.412105 
1 1 1   16    6   21 o   16.957   2.2493  150.629   25.393  100.973   57.280  162.775   28.329   14.787   4.1779   19.127   1.6680 -4.340593 4.498548 
1 1 1   16    6   22 f   50.831   2.3365  1152.54  105.457   0.0000   0.0000  1152.54  105.457  ?   ?    50.831   2.3365      ?      ? 
1 1 1   16    6   23 o   70.095   2.6926  2196.11  167.590   0.0000   0.0000  2196.11  167.590  ?   ?    70.095   2.6926      ?      ? 
1 1 1   16    6   24 o   37.044   2.0039  626.352   60.740  582.176  107.595  647.015   73.587   36.005   3.3655   38.083   2.1761 -2.078438 4.007710 
1 1 1   16    6   25 o   50.932   2.3084  1164.05  104.298  1095.17  145.392  1237.08  149.701   49.371   3.3165   52.492   3.2118 -3.120575 4.616808 
1 1 1   16    6   26 o   90.169   3.2650  3702.93  261.111  3671.65  377.426  3731.66  361.615   89.745   4.7362   90.593   4.4954 -0.8476410 6.529959 
1 1 1   16    6   27 o   43.739   1.5142  857.058   58.613  807.546   84.760  902.430   81.140   42.512   2.2454   44.966   2.0322 -2.454189 3.028442 
1 1 1   16    6   28 o   48.941   2.0724  1057.40   87.303  1001.08  109.411  1156.09  144.842   47.245   2.6081   50.637   3.2214 -3.392063 4.144782 
1 1 1   16    6   29 o   30.795   2.1517  444.310   55.707  493.529   70.953  365.215   89.947   33.191   2.4075   28.400   3.5668 4.790956 4.303309 
1 1 1   16    6   30 f   16.162   2.3237  119.369   31.355  134.023   51.761  110.874   39.409   16.889   3.5635   15.435   2.9834 1.454670 4.647478 
1 1 1   16    6   31 o   48.115   1.8023  1046.35   76.125  1000.15  115.240  1082.12  101.399   47.118   2.7544   49.113   2.3252 -1.995213 3.604622 
1 1 1   16    6   32 o   18.756   2.6735  191.721   29.841  124.717   81.089  202.216   32.093   16.242   5.0697   21.269   1.6993 -5.026703 5.346923 
1 1 1   16    6   33 o   15.469   2.8141  118.418   35.612   89.504   75.941  126.568   40.320   14.225   4.9289   16.712   2.7171 -2.486828 5.628203 
1 1 1   16    6   34 o   30.123   2.5779  417.318   67.855  431.418  106.461  407.671   88.060   30.450   3.9374   29.796   3.3284 0.6545467 5.155746 
1 1 1   16    6   35 o   42.431   2.6748  852.704   98.209  745.803  150.487  932.007  129.615   39.816   4.2565   45.046   3.2405 -5.229847 5.349687 
1 1 1   16    7    0 o  237.243   6.2170 25329.75  1229.91 25386.08  1507.59 25217.66  2126.69  238.139   7.1442  236.347   10.177 -0.000000 0.000000 
1 1 1   16    7    1 o  144.921   2.9614  9447.36  371.396  9777.16  479.380  8952.20  587.394  148.182   3.6433  141.661   4.6698 6.521683 5.922888 
1 1 1   16    7    2 f  191.990   4.1321 16488.28  704.364 16754.53  997.319 16223.31  994.927  193.546   5.8032  190.433   5.8839 3.112656 8.264180 
1 1 1   16    7    3 o  165.135   5.1028 12248.31  748.036 12563.45  1057.80 11933.07  1057.97  167.284   7.1213  162.985   7.3104 4.299454 10.20566 
1 1 1   16    7    4 f   36.660   1.4034  596.992   45.666  620.244   65.187  574.585   63.992   37.361   1.9650   35.959   2.0042 1.402069 2.806758 
1 1 1   16    7    5 o   21.957   1.2531  218.288   23.704  195.495   37.290  233.742   30.706   20.975   2.0022   22.939   1.5075 -1.964634 2.506292 
1 1 1   16    7    6 o  194.811   4.1900 16986.69  724.765 17171.06  1025.44 16802.65  1024.51  195.875   5.8958  193.747   5.9552 2.128342 8.380040 
1 1 1   16    7    7 o  188.106   5.7962 15954.48  968.037 16135.24  1365.95 15772.08  1372.10  189.199   8.1307  187.012   8.2628 2.187378 11.59237 
1 1 1   16    7    8 o  128.633   3.4292  7204.77  371.971  7951.86  648.749  6838.88  454.011  133.388   5.4774  123.879   4.1275 9.509567 6.858423 
1 1 1   16    7    9 o  103.660   3.4285  4782.71  315.571   0.0000   0.0000  4782.71  315.571  ?   ?   103.660   3.4285      ?      ? 
1 1 1   16    7   10 o   92.232   3.1344  3785.16  256.698   0.0000   0.0000  3785.16  256.698  ?   ?    92.232   3.1344      ?      ? 
1 1 1   16    7   11 o   22.794   1.4134  230.793   28.607   0.0000   0.0000  230.793   28.607  ?   ?    22.794   1.4134      ?      ? 
1 1 1   16    7   12 o  105.900   3.0107  5121.95  239.566  4780.42  486.421  5231.33  275.266  103.372   5.2994  108.429   2.8590 -5.057396 6.021428 
1 1 1   16    7   13 o   90.378   2.5686  3617.06  176.502  3685.86  360.411  3595.36  202.439   90.851   4.4677   89.905   2.5358 0.9453049 5.137206 
1 1 1   16    7   14 o   37.779   1.8067  642.446   49.617  621.967  106.607  648.109   56.059   37.367   3.2131   38.191   1.6531 -0.8237686 3.613379 
1 1 1   16    7   15 o  169.494   4.2700 12822.36  555.123 13127.70  1118.30 12722.51  639.472  170.266   7.3968  168.722   4.2684 1.544067 8.540059 
1 1 1   16    7   16 f  114.686   5.2828  5906.32  537.972   0.0000   0.0000  5906.32  537.972  ?   ?   114.686   5.2828      ?      ? 
1 1 1   16    7   17 o   32.586   1.9486  493.990   49.690  428.555   93.046  520.097   58.773   30.979   3.3826   34.194   1.9357 -3.215355 3.897290 
1 1 1   16    7   18 o  116.102   3.8713  6080.36  399.060  6047.73  567.119  6112.35  561.634  115.779   5.5164  116.424   5.4328 -0.6448441 7.742527 
1 1 1   16    7   19 o   62.745   2.3047  1794.48  117.685  1667.41  210.528  1852.23  141.931   61.016   3.8858   64.475   2.4791 -3.459637 4.609314 
1 1 1   16    7   20 o   16.851   1.2965  124.127   19.045  137.878   30.550  115.385   24.358   17.598   1.9550   16.104   1.7034 1.493986 2.593001 
1 1 1   16    7   21 o   93.425   2.9763  3988.62  229.098  3768.56  402.264  4094.26  278.716   91.232   4.9657   95.617   3.2828 -4.385117 5.952675 
1 1 1   16    7   23 o   58.646   3.3998  1543.79  177.045   0.0000   0.0000  1543.79  177.045  ?   ?    58.646   3.3998      ?      ? 
1 1 1   16    7   24 o   52.849   2.4863  1269.95  115.382  1115.31  168.766  1405.67  158.105   49.733   3.8217   55.966   3.1816 -6.232365 4.972679 
1 1 1   16    7   25 o   61.573   2.6187  1706.86  142.722  1735.60  211.105  1682.67  193.697   62.017   3.8336   61.130   3.5685 0.8871841 5.237392 
1 1 1   16    7   26 f   25.382   1.5532  283.982   34.769  321.337   53.036  255.829   46.043   26.825   2.2267   23.939   2.1661 2.886177 3.106461 
1 1 1   16    7   27 o   8.8439   2.0456   38.023   13.727 -44.2381   61.158   42.387   14.086   8.0790   3.7149   9.6087   1.7138 -1.529751 4.091191 
1 1 1   16    7   28 o   16.259   3.1321  122.065   45.442  138.234   73.790  112.187   57.676   17.089   4.7111   15.430   4.1286 1.658747 6.264174 
1 1 1   16    7   29 o   65.682   2.3382  1942.99  127.175  1967.88  225.217  1931.33  154.092   65.782   3.8558   65.581   2.6462 0.2008438 4.676430 
1 1 1   16    7   30 o   78.060   4.2022  2788.85  291.263   0.0000   0.0000  2788.85  291.263  ?   ?    78.060   4.2022      ?      ? 
1 1 1   16    7   31 o   51.339   2.3997  1183.65  109.394   0.0000   0.0000  1183.65  109.394  ?   ?    51.339   2.3997      ?      ? 
1 1 1   16    7   32 o   38.679   2.3422  718.261   69.309  609.913  132.734  758.876   81.267   36.277   4.1207   41.081   2.2279 -4.804176 4.684394 
1 1 1   16    7   33 o   58.038   1.8995  1526.13   96.841  1521.33  147.958  1529.73  128.089   57.873   2.8792   58.203   2.4784 -0.3299408 3.799012 
1 1 1   16    7   34 o   10.819   2.8018   42.089   36.255   66.874   52.020   18.679   50.556   12.215   4.0825   9.4225   3.8385 2.792162 5.603661 
1 1 1   16    7   35 o   54.119   2.2151  1330.87  105.822  1232.38  140.671  1459.26  160.613   51.877   3.0538   56.361   3.2094 -4.484093 4.430122 
1 1 1   16    8    0 o  143.660   4.5299  9258.28  574.961  9633.52  818.266  8892.34  808.065  146.573   6.3138  140.746   6.4974 -0.000000 0.000000 
1 1 1   16    8    1 o  110.336   2.5475  5420.82  249.578  5451.85  352.977  5389.80  352.936  110.653   3.5925  110.020   3.6128 0.6333389 5.094924 
1 1 1   16    8    2 o   51.196   1.4328  1155.64   64.014  1212.73  101.347  1117.75   82.570   52.236   2.1850   50.156   1.8540 2.079765 2.865608 
1 1 1   16    8    3 o  173.055   4.5273 13328.12  658.943 13134.01  808.412 13712.39  1137.46  171.443   5.3104  174.668   7.3340 -3.225143 9.054697 
1 1 1   16    8    4 o  103.036   2.3993  4729.40  219.071  5109.09  311.474  4357.71  308.178  107.141   3.2740   98.931   3.5082 8.209824 4.798612 
1 1 1   16    8    5 o  136.723   3.7427  8320.89  428.243  8257.31  523.510  8449.49  744.532  136.082   4.3325  137.363   6.1042 -1.281799 7.485433 
1 1 1   16    8    6 o   65.002   2.2168  1870.87  120.350  1853.19  146.737  1907.21  210.360   64.560   2.5597   65.445   3.6199 -0.8858566 4.433517 
1 1 1   16    8    7 o  213.311   5.6500 20554.90  1005.62 20699.42  1230.82 20264.74  1744.07  214.953   6.4486  211.669   9.2794 3.283844 11.30009 
1 1 1   16    8    8 o   99.298   3.3511  4388.22  295.473   0.0000   0.0000  4388.22  295.473  ?   ?    99.298   3.3511      ?      ? 
1 1 1   16    8    9 o  225.156   5.9146 22735.94  1115.52 23263.49  1937.55 22474.36  1364.32  226.522   9.6329  223.791   6.8657 2.730591 11.82926 
1 1 1   16    8   10 o  142.452   3.6278  9038.76  458.879   0.0000   0.0000  9038.76  458.879  ?   ?   142.452   3.6278      ?      ? 
1 1 1   16    8   11 o   47.565   3.1571  1007.15  133.337   0.0000   0.0000  1007.15  133.337  ?   ?    47.565   3.1571      ?      ? 
1 1 1   16    8   12 o  117.951   3.0076  6024.92  273.993  6585.16  555.600  5844.90  314.955  121.322   5.1575  114.580   3.0957 6.741646 6.015225 
1 1 1   16    8   13 o   83.844   3.0319  3139.32  225.528  3311.53  320.917  2971.27  317.009   86.127   4.1963   81.562   4.3772 4.564491 6.063755 
1 1 1   16    8   14 o   93.121   2.5816  3800.88  183.578  4000.86  375.356  3738.01  210.467   94.594   4.4689   91.649   2.5863 2.944885 5.163278 
1 1 1   16    8   15 o  101.923   3.0447  4674.43  257.132  4563.46  451.159  4727.81  312.931  100.887   5.0363  102.959   3.4229 -2.071938 6.089385 
1 1 1   16    8   16 o   71.069   2.3443  2228.66  138.295  2326.72  245.955  2183.32  167.235   72.135   3.8400   70.003   2.6904 2.131516 4.688681 
1 1 1   16    8   17 o   21.837   1.9800  216.289   33.141  205.189   65.654  220.084   38.392   21.431   3.4501   22.243   1.9439 -0.8114376 3.960002 
1 1 1   16    8   18 o   76.049   2.5510  2636.03  158.926  2453.75  281.098  2721.68  192.678   73.968   4.2798   78.129   2.7774 -4.161308 5.102036 
1 1 1   16    8   19 f   96.173   2.8470  4236.53  205.317  3987.78  418.493  4315.38  235.623   93.993   5.0142   98.353   2.6980 -4.359230 5.694033 
1 1 1   16    8   20 o   68.550   2.1705  2093.78  132.113   0.0000   0.0000  2093.78  132.113  ?   ?    68.550   2.1705      ?      ? 
1 1 1   16    8   21 o   83.819   3.0473  3144.05  226.800   0.0000   0.0000  3144.05  226.800  ?   ?    83.819   3.0473      ?      ? 
1 1 1   16    8   22 o   64.813   2.5288  1876.07  145.534   0.0000   0.0000  1876.07  145.534  ?   ?    64.813   2.5288      ?      ? 
1 1 1   16    8   23 o   30.768   2.2588  431.472   60.643  373.197   90.428  479.099   81.750   28.814   3.5343   32.721   2.8137 -3.906979 4.517561 
1 1 1   16    8   24 o   80.613   4.4017  2945.99  315.070   0.0000   0.0000  2945.99  315.070  ?   ?    80.613   4.4017      ?      ? 
1 1 1   16    8   25 o   32.803   1.9549  440.569   50.113  571.869  103.303  400.161   57.308   35.667   3.2618   29.940   2.1556 5.726681 3.909787 
1 1 1   16    8   26 f   63.070   2.2759  1749.18  116.929  1886.72  216.652  1692.65  138.895   64.634   3.7750   61.505   2.5432 3.128880 4.551765 
1 1 1   16    8   27 o   12.988   2.6001   77.899   30.560   77.650   38.266   78.336   50.781   12.881   3.3235   13.096   3.9995 -0.2152891 5.200155 
1 1 1   16    8   28 o   30.164   1.8384  393.851   45.208  373.617   53.514  444.287   84.489   28.913   2.0844   31.414   3.0289 -2.500940 3.676838 
1 1 1   16    8   29 o   54.459   1.8200  1337.72   87.330  1272.76  129.960  1391.20  117.921   53.205   2.7509   55.713   2.3837 -2.507572 3.639956 
1 1 1   16    8   30 o   64.567   2.8056  1909.20  160.020  1858.42  236.696  1951.96  217.169   63.671   4.1866   65.464   3.7360 -1.793182 5.611238 
1 1 1   16    8   31 o   60.338   2.3513  1626.44  114.538  1723.20  214.346  1587.76  135.507   61.292   3.9384   59.384   2.5698 1.908134 4.702693 
1 1 1   16    8   32 o   44.070   1.7548  868.371   68.126  944.353  104.545  812.293   89.813   45.700   2.5763   42.440   2.3833 3.260143 3.509654 
1 1 1   16    8   33 o   26.352   1.6978  309.817   36.139  322.256   67.331  304.783   42.831   26.631   2.8473   26.072   1.8501 0.5590229 3.395614 
1 1 1   16    8   34 o   92.492   3.0435  4065.80  238.562  4196.55  299.732  3839.82  394.051   95.367   3.5396   89.616   4.9520 5.750839 6.086930 
1 1 1   16    9    0 o  248.227   7.5693 27868.37  1661.27 27939.91  2356.25 27797.66  2342.60  248.538   10.722  247.916   10.687 -0.000000 0.000000 
1 1 1   16    9    1 o   76.691   2.4692  2624.49  157.081  2635.23  190.944  2602.00  276.289   76.973   2.7937   76.409   4.0722 0.5643387 4.938424 
1 1 1   16    9    2 o  114.962   2.6399  5887.78  269.389  5717.85  381.041  6057.60  380.907  113.298   3.7876  116.626   3.6782 -3.328362 5.279703 
1 1 1   16    9    3 o  193.260   4.2122 16753.46  720.589 15284.58  1021.04 18211.04  1017.10  184.730   6.2247  201.790   5.6765 -17.05954 8.424355 
1 1 1   16    9    4 o   11.864   2.5014   64.952   25.521   64.952   25.521   0.0000   0.0000   11.864   2.5014  ?   ?       ?      ? 
1 1 1   16    9    5 o  188.588   4.9608 15742.32  786.609 15301.42  961.819 16632.87  1366.94  184.958   5.8565  192.219   8.0088 -7.260635 9.921643 
1 1 1   16    9    6 o  130.102   3.5592  7539.13  389.199  7608.36  669.832  7503.84  478.206  130.439   5.7833  129.765   4.1502 0.6732483 7.118338 
1 1 1   16    9    7 o   22.014   1.4381  215.378   28.104  220.738   39.780  210.037   39.711   22.288   2.0101   21.740   2.0571 0.5473785 2.876131 
1 1 1   16    9    8 o   82.423   2.9768  3022.48  217.867   0.0000   0.0000  3022.48  217.867  ?   ?    82.423   2.9768      ?      ? 
1 1 1   16    9    9 o  193.471   4.8096 16716.06  826.251   0.0000   0.0000 16716.06  826.251  ?   ?   193.471   4.8096      ?      ? 
1 1 1   16    9   10 o   39.846   1.6413  705.409   58.070   0.0000   0.0000  705.409   58.070  ?   ?    39.846   1.6413      ?      ? 
1 1 1   16    9   11 o  175.436   4.3954 13741.20  684.696   0.0000   0.0000 13741.20  684.696  ?   ?   175.436   4.3954      ?      ? 
1 1 1   16    9   12 o  116.205   3.3984  6137.87  325.970  5762.91  569.997  6320.10  397.361  113.362   5.6626  119.048   3.7590 -5.686012 6.796751 
1 1 1   16    9   13 o   81.709   2.7131  3197.12  161.191  2598.47  329.701  3385.16  184.780   76.186   4.8737   87.232   2.3856 -11.04635 5.426229 
1 1 1   16    9   14 o   17.732   2.1826  166.574   19.502  114.647   59.863  172.739   20.627   15.744   4.2032   19.720   1.1780 -3.975382 4.365173 
1 1 1   16    9   15 o   32.964   2.2321  554.787   53.809  355.333  101.139  633.531   63.549   28.184   4.0414   37.744   1.8962 -9.559797 4.464127 
1 1 1   16    9   16 o   93.628   4.7008  3936.90  390.811  3936.90  390.811   0.0000   0.0000   93.628   4.7008  ?   ?       ?      ? 
1 1 1   16    9   17 o   32.446   1.8179  452.967   48.104  509.689   89.856  430.181   56.952   33.801   2.9939   31.092   2.0629 2.708599 3.635788 
1 1 1   16    9   18 o   85.615   2.6544  3232.13  190.207  3432.22  334.053  3136.14  231.377   87.432   4.3029   83.799   3.1095 3.632027 5.308878 
1 1 1   16    9   19 o   69.647   2.3137  2189.95  120.638  2134.21  248.873  2207.07  137.926   68.914   4.0671   70.380   2.2070 -1.466637 4.627369 
1 1 1   16    9   20 o   98.365   3.6171  4341.64  315.925   0.0000   0.0000  4341.64  315.925  ?   ?    98.365   3.6171      ?      ? 
1 1 1   16    9   21 o   70.936   3.7999  2263.17  239.342   0.0000   0.0000  2263.17  239.342  ?   ?    70.936   3.7999      ?      ? 
1 1 1   16    9   22 o   97.781   3.4353  4342.90  297.935  4279.63  429.639  4401.50  413.510   97.038   4.9863   98.525   4.7266 -1.487679 6.870545 
1 1 1   16    9   23 o   23.997   2.2874  258.771   48.417  256.236   72.555  260.807   65.010   23.875   3.4225   24.119   3.0356 -0.2438812 4.574721 
1 1 1   16    9   24 f   43.865   2.3568  886.934   87.579  783.889  142.631  949.296  110.959   41.677   3.8542   46.053   2.7134 -4.375679 4.713552 
1 1 1   16    9   25 o   90.791   2.8524  3723.52  212.451  3748.13  382.055  3712.50  255.617   90.678   4.7450   90.905   3.1668 -0.2267532 5.704735 
1 1 1   16    9   26 o  102.750   3.1063  4780.33  263.362  4887.66  470.128  4731.24  317.931  103.109   5.1349  102.391   3.4969 0.7175446 6.212569 
1 1 1   16    9   27 o   15.844   2.2117  117.209   30.298  138.799   41.846   93.420   43.926   17.586   2.6798   14.102   3.5193 3.484233 4.423403 
1 1 1   16    9   28 o   76.898   2.0975  2667.39  142.788  2583.04  208.139  2742.38  196.250   75.700   3.0965   78.097   2.8300 -2.396729 4.194932 
1 1 1   16    9   29 f   40.668   1.7467  780.339   59.663  587.550   93.337  913.537   77.582   36.118   2.9103   45.217   1.9323 -9.099178 3.493388 
1 1 1   16    9   30 o   31.107   2.0259  405.844   50.677  510.325   98.996  368.742   58.993   33.544   3.3237   28.670   2.3174 4.874479 4.051784 
1 1 1   16    9   31 o   32.003   2.4646  461.668   69.425  515.537  107.155  422.697   91.142   33.561   3.5957   30.445   3.3715 3.116602 4.929124 
1 1 1   16    9   32 o   42.502   1.7622  809.357   65.821  861.067  101.802  772.213   86.282   43.618   2.6285   41.386   2.3479 2.231949 3.524455 
1 1 1   16    9   33 o   29.140   1.8587  380.275   46.628  404.313   76.863  366.279   58.652   29.792   2.9056   28.488   2.3187 1.304235 3.717385 
1 1 1   16    9   34 o   27.017   1.5948  330.023   38.187  343.986   53.212  315.197   54.832   27.624   2.1694   26.410   2.3382 1.213507 3.189597 
1 1 1   16   10    0 f   11.498   3.1206   78.611   29.164   82.737   50.371   76.531   35.769   11.447   4.8732   11.550   3.8994 -0.000000 0.000000 
1 1 1   16   10    1 o  140.520   3.1027  8803.14  387.133  8788.09  547.493  8818.19  547.484  140.400   4.3917  140.641   4.3840 -0.2411804 6.205359 
1 1 1   16   10    2 o  162.023   3.5070 11717.63  504.481 11505.89  713.434 11929.38  713.455  160.551   5.0044  163.494   4.9145 -2.943619 7.014037 
1 1 1   16   10    3 o  118.591   3.3272  6286.75  331.377  6314.08  407.731  6233.57  568.757  119.064   3.8566  118.118   5.4228 0.9460831 6.654358 
1 1 1   16   10    4 o   21.532   2.0985  206.037   40.123  206.037   40.123   0.0000   0.0000   21.532   2.0985  ?   ?       ?      ? 
1 1 1   16   10    5 o  212.861   9.1955 20497.69  1738.03 20497.69  1738.03   0.0000   0.0000  212.861   9.1955  ?   ?       ?      ? 
1 1 1   16   10    6 o   61.249   1.7539  1668.67   95.310  1590.28  134.623  1747.45  134.955   59.804   2.5352   62.694   2.4243 -2.889645 3.507712 
1 1 1   16   10    7 o   50.811   1.6146  1147.68   72.841  1131.19  102.705  1164.36  103.324   50.444   2.2930   51.178   2.2737 -0.7349472 3.229153 
1 1 1   16   10    8 o   51.693   1.8329  1187.44   84.132   0.0000   0.0000  1187.44   84.132  ?   ?    51.693   1.8329      ?      ? 
1 1 1   16   10    9 o   93.868   3.2232  3923.38  268.650   0.0000   0.0000  3923.38  268.650  ?   ?    93.868   3.2232      ?      ? 
1 1 1   16   10   10 o  176.990   4.4912 14140.32  610.124 13938.28  1216.40 14208.23  705.255  175.610   7.8009  178.370   4.4529 -2.759918 8.982303 
1 1 1   16   10   11 o   83.040   2.1070  3070.34  155.343  3023.00  219.670  3117.70  219.706   82.398   3.0024   83.682   2.9568 -1.284340 4.213927 
1 1 1   16   10   12 o  173.934   4.4549 13703.30  590.258 13456.42  1188.38 13784.15  680.078  172.258   7.7695  175.610   4.3614 -3.352249 8.909885 
1 1 1   16   10   13 o   58.865   2.0017  1521.11   88.504  1584.59  184.957  1502.25  100.792   59.602   3.4948   58.127   1.9528 1.475655 4.003403 
1 1 1   16   10   14 o   75.377   2.4838  2549.34  153.206  2503.93  275.523  2569.66  184.332   74.805   4.1480   75.949   2.7334 -1.143387 4.967628 
1 1 1   16   10   15 o   71.830   2.7283  2304.50  173.849  2399.88  252.693  2218.79  239.552   73.234   3.8859   70.425   3.8308 2.809433 5.456669 
1 1 1   16   10   16 o   48.430   2.1809  1046.59   93.769  1021.17  132.098  1072.40  133.128   47.835   3.1100   49.025   3.0582 -1.189285 4.361753 
1 1 1   16   10   17 o   95.300   3.3810  4059.22  286.100   0.0000   0.0000  4059.22  286.100  ?   ?    95.300   3.3810      ?      ? 
1 1 1   16   10   18 o   35.308   1.8403  560.552   45.472  548.930  103.037  563.363   50.674   35.026   3.3130   35.589   1.6035 -0.5633125 3.680651 
1 1 1   16   10   19 o   21.091   1.8763  193.717   25.686  205.830   65.324  191.502   27.936   21.432   3.4326   20.750   1.5162 0.6822910 3.752576 
1 1 1   16   10   20 o   58.197   2.5924  1512.59  133.967   0.0000   0.0000  1512.59  133.967  ?   ?    58.197   2.5924      ?      ? 
1 1 1   16   10   21 f   76.514   2.7883  2618.12  189.435   0.0000   0.0000  2618.12  189.435  ?   ?    76.514   2.7883      ?      ? 
1 1 1   16   10   22 o   91.168   3.5366  3854.35  280.499  3273.95  418.604  4327.33  377.884   84.547   5.5759   97.789   4.3519 -13.24179 7.073225 
1 1 1   16   10   23 o   9.1752   2.1259   37.924   19.742   46.384   22.797   12.548   39.480   9.9966   2.5577   8.3539   3.3963 1.642706 4.251734 
1 1 1   16   10   24 o   59.450   2.3628  1624.86  111.367  1510.20  207.899  1671.01  131.885   57.764   4.0533   61.136   2.4295 -3.372395 4.725643 
1 1 1   16   10   25 o   47.936   2.1806  1031.50   81.937  1032.90  158.877  1030.99   95.637   47.829   3.7409   48.043   2.2419 -0.2136726 4.361266 
1 1 1   16   10   26 o   25.696   2.7133  310.846   56.628  280.617   95.227  327.384   70.435   24.408   4.5615   26.985   2.9396 -2.576586 5.426678 
1 1 1   16   10   27 o   86.470   2.2569  3381.42  172.694  3204.53  250.391  3541.90  238.495   84.240   3.3474   88.699   3.0281 -4.459091 4.513848 
1 1 1   16   10   28 o   51.682   1.7702  1204.95   80.543  1139.28  120.051  1258.71  108.615   50.354   2.6850   53.010   2.3075 -2.656029 3.540316 
1 1 1   16   10   29 o   52.220   2.2323  1268.29   92.395  1150.74  171.229  1316.58  109.743   50.240   3.8383   54.200   2.2803 -3.959393 4.464586 
1 1 1   16   10   30 o   75.963   2.6154  2618.85  162.072  2673.35  295.056  2595.31  193.952   76.115   4.3656   75.810   2.8813 0.3051224 5.230721 
1 1 1   16   10   31 o   30.820   1.7535  418.691   47.140  481.820   75.728  378.753   60.234   32.644   2.6126   28.995   2.3396 3.649427 3.506992 
1 1 1   16   10   32 o   45.499   2.1261  901.388   74.779  1028.09  152.449  861.244   85.811   47.253   3.6334   43.745   2.2092 3.507992 4.252288 
1 1 1   16   10   33 o   29.659   1.8300  391.409   47.112  432.567   76.498  366.259   59.798   30.842   2.7933   28.476   2.3650 2.366510 3.660038 
1 1 1   16   10   34 o   26.792   3.1998  329.726   76.124  329.726   76.124   0.0000   0.0000   26.792   3.1998  ?   ?       ?      ? 
1 1 1   16   11    0 o  151.684   4.7693 10324.55  639.343 10608.42  913.219 10051.65  895.380  153.747   6.7185  149.622   6.7711 -0.000000 0.000000 
1 1 1   16   11    1 o  280.283   5.9105 35439.84  1470.89 34998.00  2080.04 35881.77  2080.26  278.507   8.4110  282.058   8.3060 -3.550598 11.82098 
1 1 1   16   11    2 o  194.946   4.2083 17018.35  728.065 17660.21  1029.48 16376.09  1029.80  198.655   5.8362  191.236   6.0645 7.418839 8.416649 
1 1 1   16   11    3 o   96.947   2.8196  4106.23  231.695  3924.81  284.813  4461.21  398.398   93.892   3.4162  100.002   4.4867 -6.110146 5.639203 
1 1 1   16   11    4 o   88.511   3.1068  3486.41  244.175  3486.41  244.175   0.0000   0.0000   88.511   3.1068  ?   ?       ?      ? 
1 1 1   16   11    5 o   86.233   2.1389  3314.40  163.510  3138.05  233.240  3484.81  229.287   83.967   3.1283   88.499   2.9178 -4.532173 4.277817 
1 1 1   16   11    6 f   52.607   1.4617  1216.82   67.209  1302.87  106.256  1159.44   86.772   54.136   2.2105   51.078   1.9132 3.058384 2.923422 
1 1 1   16   11    7 o   26.953   1.8004  320.421   35.399  327.856   76.761  318.413   39.894   27.136   3.1857   26.770   1.6783 0.3662128 3.600776 
1 1 1   16   11    8 o   75.846   2.3808  2567.50  152.704  2545.64  258.382  2579.23  189.303   75.559   3.8512   76.133   2.8003 -0.5741577 4.761608 
1 1 1   16   11    9 f  108.714   3.6004  5268.11  347.558   0.0000   0.0000  5268.11  347.558  ?   ?   108.714   3.6004      ?      ? 
1 1 1   16   11   10 o  136.519   4.3222  8326.25  523.941   0.0000   0.0000  8326.25  523.941  ?   ?   136.519   4.3222      ?      ? 
1 1 1   16   11   11 o   77.542   1.9988  2678.93  137.494  2809.92  194.383  2547.78  194.509   79.446   2.7555   75.638   2.8961 3.807365 3.997521 
1 1 1   16   11   12 o   88.045   2.2146  3454.83  173.136  3434.39  244.520  3475.39  245.183   87.784   3.1370   88.307   3.1269 -0.5235825 4.429235 
1 1 1   16   11   13 o   48.458   1.8153  1049.48   68.328  1038.06  134.146  1053.48   79.399   48.243   3.1315   48.673   1.8371 -0.4302406 3.630648 
1 1 1   16   11   14 o  139.063   4.2868  9192.97  479.953  7620.16  843.203  9946.78  583.744  129.202   7.3499  148.925   4.4144 -19.72313 8.573644 
1 1 1   16   11   15 o   48.254   2.3384  1045.94   99.271  988.361  148.441  1092.54  133.522   47.024   3.5551   49.484   3.0388 -2.460926 4.676853 
1 1 1   16   11   16 o   17.938   2.5566  160.668   38.601   95.464   61.496  203.062   49.586   14.532   4.3931   21.344   2.6163 -6.812052 5.113177 
1 1 1   16   11   17 o   27.255   1.2785  307.856   27.457  380.400   55.384  284.216   31.616   29.225   2.1342   25.284   1.4082 3.941036 2.556970 
1 1 1   16   11   18 o   41.122   2.2170  859.706   62.195  596.020  131.938  935.042   70.523   36.406   4.0815   45.839   1.7326 -9.433254 4.434023 
1 1 1   16   11   19 o   72.418   4.2693  2364.95  274.532   0.0000   0.0000  2364.95  274.532  ?   ?    72.418   4.2693      ?      ? 
1 1 1   16   11   20 f   63.022   2.6851  1775.11  150.259   0.0000   0.0000  1775.11  150.259  ?   ?    63.022   2.6851      ?      ? 
1 1 1   16   11   21 f   25.410   2.3021  290.590   51.415  282.392   77.853  296.932   68.470   25.071   3.4972   25.749   2.9948 -0.6779461 4.604260 
1 1 1   16   11   22 o   52.323   2.5492  1244.82  116.725  1148.82  176.634  1319.24  155.523   50.443   3.9435   54.204   3.2313 -3.760632 5.098329 
1 1 1   16   11   23 o   27.434   2.6831  395.144   50.025  259.649   99.804  440.607   57.811   23.441   4.9501   31.426   2.0718 -7.984474 5.366199 
1 1 1   16   11   24 o   68.716   2.4696  2130.14  136.526  2117.64  253.294  2135.26  162.087   68.365   4.1726   69.066   2.6430 -0.7011490 4.939229 
1 1 1   16   11   25 o   64.139   2.6910  1852.18  152.545  1972.98  229.408  1756.43  204.241   65.965   3.9166   62.312   3.6913 3.652786 5.381963 
1 1 1   16   11   26 o   80.507   3.0412  2944.39  216.871  3172.08  320.465  2752.00  294.572   83.350   4.3300   77.664   4.2715 5.686226 6.082348 
1 1 1   16   11   27 o   14.499   2.1162   98.535   26.393   85.155   40.779  108.180   34.622   13.467   3.4075   15.531   2.5105 -2.064375 4.232408 
1 1 1   16   11   28 o   39.009   2.1215  722.298   65.684  600.444  118.396  776.477   78.947   36.360   3.6672   41.658   2.1343 -5.298546 4.243027 
1 1 1   16   11   29 o   56.604   2.4294  1537.93  108.591  1261.46  196.187  1660.05  130.386   52.405   4.2161   60.804   2.4150 -8.399143 4.858803 
1 1 1   16   11   30 o   96.970   2.4854  4298.44  213.557  4257.18  311.207  4335.17  293.594   96.435   3.6344   97.504   3.3911 -1.069756 4.970725 
1 1 1   16   11   31 o   31.727   1.6861  448.348   44.352  470.182   79.048  438.315   53.581   32.197   2.7650   31.257   1.9306 0.9404335 3.372247 
1 1 1   16   11   32 o   11.494   2.7185   25.589   37.748  120.478   62.257 -29.5729   47.468   15.768   4.3192   7.2194   3.3023 8.548419 5.437031 
1 1 1   16   11   33 o   22.221   5.1685  246.143  100.055  246.143  100.055   0.0000   0.0000   22.221   5.1685  ?   ?       ?      ? 
1 1 1   16   12    0 o  271.827   8.3102 33582.27  1997.24 33618.44  2834.79 33546.62  2814.37  271.953   11.790  271.701   11.715 -0.000000 0.000000 
1 1 1   16   12    1 o   91.296   2.2464  3710.63  182.090  3651.16  257.419  3770.19  257.610   90.562   3.2012   92.030   3.1524 -1.468063 4.492805 
1 1 1   16   12    2 o   90.139   2.6887  3510.78  203.545  3299.85  246.918  3958.06  359.560   86.092   3.2300   94.186   4.2993 -8.094452 5.377476 
1 1 1   16   12    3 o   84.577   2.5969  3121.10  183.558  2998.47  222.463  3382.69  324.901   82.076   3.0525   87.077   4.2020 -5.000999 5.193738 
1 1 1   16   12    4 o   74.008   2.3853  2461.91  148.316  2510.93  183.299  2368.97  252.406   75.124   2.7479   72.892   3.8997 2.232521 4.770614 
1 1 1   16   12    5 o   20.259   1.6071  172.386   26.035  160.544   30.291  205.867   50.934   19.007   1.7948   21.512   2.6665 -2.504393 3.214295 
1 1 1   16   12    6 o   21.451   1.7768  204.245   32.264  203.242   39.944  206.127   54.726   21.382   2.1039   21.521   2.8638 -0.1392841 3.553564 
1 1 1   16   12    7 o   72.542   2.2018  2348.48  124.514  2332.52  243.355  2354.14  144.920   72.323   3.7895   72.761   2.2431 -0.4388351 4.403590 
1 1 1   16   12    8 o   53.485   1.9077  1287.82   79.870  1241.83  153.950  1304.75   93.426   52.794   3.2841   54.177   1.9421 -1.383446 3.815338 
1 1 1   16   12    9 o  105.101   3.2407  5274.56  249.417  4345.35  506.827  5571.51  286.511   98.344   5.8040  111.858   2.8846 -13.51398 6.481313 
1 1 1   16   12   10 o  128.877   4.0937  7420.68  468.467   0.0000   0.0000  7420.68  468.467  ?   ?   128.877   4.0937      ?      ? 
1 1 1   16   12   11 f  204.507   5.0637 18805.60  800.023 19281.76  1592.82 18644.95  925.190  205.183   8.7426  203.831   5.1118 1.351898 10.12739 
1 1 1   16   12   12 o   68.656   1.8921  2099.79  115.336  2061.09  162.010  2139.55  164.231   68.015   2.6826   69.298   2.6690 -1.283607 3.784157 
1 1 1   16   12   13 o   36.693   2.0434  627.045   58.104  544.852  110.499  658.457   68.311   34.916   3.5641   38.471   1.9997 -3.555008 4.086770 
1 1 1   16   12   14 o   64.538   2.2788  1839.82  123.947  1922.01  213.877  1798.26  152.091   65.558   3.6741   63.518   2.6966 2.039715 4.557503 
1 1 1   16   12   15 o   53.358   2.2478  1316.35   97.169  1157.94  172.470  1390.02  117.611   50.854   3.8195   55.862   2.3711 -5.008839 4.495621 
1 1 1   16   12   16 o   93.752   3.2461  3949.55  269.729  4299.88  391.427  3632.78  372.207   97.724   4.5109   89.779   4.6690 7.944542 6.492141 
1 1 1   16   12   17 o   59.514   2.3690  1616.87  115.264  1505.18  204.568  1668.83  139.519   57.873   3.9808   61.154   2.5693 -3.280602 4.737989 
1 1 1   16   12   18 o   16.560   1.4907  121.977   21.919   0.0000   0.0000  121.977   21.919  ?   ?    16.560   1.4907      ?      ? 
1 1 1   16   12   19 o   33.838   2.2563  510.715   67.791   0.0000   0.0000  510.715   67.791  ?   ?    33.838   2.2563      ?      ? 
1 1 1   16   12   20 o   54.711   2.2398  1338.83  100.330  1349.43  181.359  1334.16  120.439   54.766   3.7294   54.657   2.4816 0.1092682 4.479646 
1 1 1   16   12   21 o   13.271   2.9310   82.859   38.804   35.802   72.377  101.842   45.969   11.788   4.6638   14.755   3.5515 -2.967607 5.862093 
1 1 1   16   12   22 o  118.088   5.8155  6423.10  609.792  6423.10  609.792   0.0000   0.0000  118.088   5.8155  ?   ?       ?      ? 
1 1 1   16   12   23 f   46.144   2.1108  926.350   76.410  1018.07  151.342  894.972   88.521   47.523   3.5865   44.766   2.2270 2.757004 4.221668 
1 1 1   16   12   24 o   31.026   2.0656  392.842   48.360  509.131  105.132  361.633   54.464   33.597   3.5241   28.455   2.1556 5.141409 4.131108 
1 1 1   16   12   25 o  107.013   3.8155  5316.97  361.386  5116.03  525.831  5496.84  497.498  104.881   5.6463  109.145   5.1334 -4.264008 7.630992 
1 1 1   16   12   26 o   28.911   1.4676  346.572   35.956  469.001   63.593  289.041   43.593   32.380   2.2118   25.442   1.9296 6.937534 2.935233 
1 1 1   16   12   27 o   35.421   1.5073  561.206   47.404  555.925   66.463  566.675   67.631   35.253   2.1233   35.590   2.1401 -0.3370628 3.014698 
1 1 1   16   12   28 o   25.911   2.2226  348.066   38.715  239.625   79.188  382.126   44.380   22.562   4.1038   29.259   1.7082 -6.696232 4.445167 
1 1 1   16   12   29 o   41.254   1.7231  769.094   62.254  738.404   95.210  792.014   82.280   40.485   2.6485   42.023   2.2051 -1.537460 3.446279 
1 1 1   16   12   30 o   13.790   2.0483   89.420   20.761   84.658   44.532   90.742   23.467   13.351   3.6513   14.230   1.8572 -0.8793440 4.096511 
1 1 1   16   12   31 o   66.730   2.4502  1965.95  131.682  2232.84  251.067  1864.67  154.662   69.315   4.0792   64.146   2.7154 5.168709 4.900348 
1 1 1   16   12   32 o   40.246   2.5057  800.156   69.804  658.550  151.513  838.311   78.648   37.320   4.5722   43.172   2.0516 -5.851810 5.011363 
1 1 1   16   13    0 o  194.755   6.1929 17174.07  1062.74 15855.47  1514.08 18454.56  1492.04  187.170   9.1602  202.341   8.3366 -0.000000 0.000000 
1 1 1   16   13    1 o  125.371   2.8972  7013.27  322.511  7087.15  455.937  6939.29  456.261  126.035   4.0741  124.707   4.1204 1.328659 5.794439 
1 1 1   16   13    2 o  114.233   3.2346  5773.50  308.327  5668.07  374.890  5993.89  542.023  112.754   3.7444  115.712   5.2754 -2.958008 6.469190 
1 1 1   16   13    3 o   73.636   2.4141  2374.83  147.539  2303.89  178.001  2530.54  263.723   71.952   2.7861   75.319   3.9433 -3.367401 4.828212 
1 1 1   16   13    4 o   93.484   2.2635  3895.28  187.605  3637.32  264.597  4156.05  266.037   90.360   3.2978   96.608   3.1013 -6.247490 4.526974 
1 1 1   16   13    5 o   41.318   1.7888  744.157   63.271  704.960   78.640  816.103  106.541   39.816   2.2244   42.819   2.8022 -3.003654 3.577687 
1 1 1   16   13    6 o  136.790   4.3373  8421.28  526.059  7893.94  742.914  8951.59  745.009  132.439   6.3174  141.141   5.9446 -8.702698 8.674549 
1 1 1   16   13    7 o   54.005   1.9373  1272.33   90.317  1406.90  149.076  1194.29  113.523   56.202   2.9872   51.808   2.4677 4.393978 3.874695 
1 1 1   16   13    8 o   13.373   1.5816   80.091   18.261   94.204   27.130   68.401   24.692   14.554   2.0992   12.192   2.3661 2.362157 3.163121 
1 1 1   16   13    9 o   36.816   1.9556  628.371   51.456  562.019  110.766  646.630   58.107   35.491   3.5149   38.141   1.7157 -2.650204 3.911254 
1 1 1   16   13   10 o  139.958   4.0366  8898.15  469.355  8630.73  817.135  9029.83  573.376  137.992   6.6689  141.925   4.5498 -3.933441 8.073137 
1 1 1   16   13   11 o   68.689   2.1996  2067.81  129.865  2251.37  216.154  1964.13  162.452   70.995   3.4289   66.383   2.7560 4.612511 4.399176 
1 1 1   16   13   12 o  103.998   3.4802  4869.47  320.830  5170.44  452.452  4565.10  455.003  107.279   4.7498  100.716   5.0878 6.562805 6.960304 
1 1 1   16   13   13 o   36.461   1.8224  565.424   49.272  642.024  106.985  544.803   55.509   37.923   3.1771   35.000   1.7862 2.923328 3.644796 
1 1 1   16   13   14 o  112.745   2.6917  5692.72  269.465  5633.40  379.694  5752.92  382.483  112.152   3.8128  113.338   3.8006 -1.186569 5.383475 
1 1 1   16   13   15 o   56.602   2.2755  1457.30  105.170  1369.49  187.585  1497.55  127.008   55.252   3.8235   57.952   2.4682 -2.700096 4.550941 
1 1 1   16   13   16 o   41.890   2.0404  800.602   65.136  751.691  129.731  817.088   75.317   40.945   3.5683   42.835   1.9802 -1.889420 4.080887 
1 1 1   16   13   17 o  136.123   4.1410  8645.56  464.136  7962.50  808.114  8981.79  566.977  131.245   6.9344  141.001   4.5285 -9.756363 8.282086 
1 1 1   16   13   18 o  117.391   4.0190  6208.85  418.930   0.0000   0.0000  6208.85  418.930  ?   ?   117.391   4.0190      ?      ? 
1 1 1   16   13   19 o   26.422   2.3940  351.770   45.612  251.171   85.977  391.172   53.808   23.221   4.3290   29.624   2.0456 -6.402309 4.788018 
1 1 1   16   13   20 o   49.188   2.4646  1096.06  106.490  1023.90  159.538  1154.04  143.014   47.664   3.7695   50.712   3.1760 -3.048138 4.929112 
1 1 1   16   13   21 o   34.297   2.3159  538.695   63.120  504.685  117.673  552.434   74.790   33.429   3.9643   35.164   2.3953 -1.735264 4.631764 
1 1 1   16   13   22 o   38.207   2.1263  642.149   58.785  677.734  129.624  632.935   65.957   38.744   3.7679   37.670   1.9719 1.073788 4.252670 
1 1 1   16   13   23 o   64.513   2.3921  1852.96  123.268  1921.52  233.882  1826.59  145.049   65.138   4.0437   63.887   2.5569 1.251675 4.784258 
1 1 1   16   13   24 o   36.589   2.2515  576.610   67.233  671.292  126.164  539.057   79.455   38.502   3.6903   34.676   2.5805 3.826260 4.503023 
1 1 1   16   13   25 o   59.466   2.4102  1605.91  112.607  1579.59  216.327  1615.69  131.883   58.885   4.1373   60.046   2.4735 -1.161144 4.820343 
1 1 1   16   13   26 o   44.853   2.3627  937.327   79.655  856.308  160.217  963.929   91.805   43.300   4.1671   46.405   2.2280 -3.105568 4.725336 
1 1 1   16   13   27 o   67.949   3.7829  2101.42  228.243   0.0000   0.0000  2101.42  228.243  ?   ?    67.949   3.7829      ?      ? 
1 1 1   16   13   28 o   12.712   2.8285   77.141   30.919   29.299   81.622   85.155   33.408   11.933   4.8710   13.491   2.8767 -1.558379 5.657022 
1 1 1   16   13   29 o   47.532   2.4704  1085.34   85.516  938.152  176.481  1130.51   97.759   44.899   4.4266   50.165   2.1947 -5.266026 4.940825 
1 1 1   16   13   30 o   35.609   2.3690  579.030   62.005  583.257  131.701  577.826   70.281   35.385   4.1916   35.832   2.2089 -0.4469109 4.738029 
1 1 1   16   13   31 o   66.808   2.0039  2030.55  118.399  2030.93  175.387  2030.24  160.485   66.740   2.9595   66.875   2.7026 -0.1347580 4.007871 
1 1 1   16   13   32 o   7.8349   3.4664 -12.3382   47.601 -12.3382   47.601   0.0000   0.0000   7.8349   3.4664  ?   ?       ?      ? 
1 1 1   16   14    0 o  110.229   3.7102  5450.88  360.955  5585.45  523.723  5329.12  498.169  111.515   5.3166  108.942   5.1765 -0.000000 0.000000 
1 1 1   16   14    1 o   36.707   2.0062  586.094   59.653  567.227   70.533  633.492  111.793   35.713   2.2242   37.701   3.3395 -1.987785 4.012407 
1 1 1   16   14    2 o  214.396   5.6476 20519.20  1017.78 19816.83  1243.06 21947.65  1772.73  209.631   6.6781  219.161   9.1095 -9.529373 11.29514 
1 1 1   16   14    3 o  138.680   3.1486  8599.57  387.692  8474.38  547.606  8725.38  548.955  137.662   4.4799  139.698   4.4255 -2.035950 6.297186 
1 1 1   16   14    4 o  105.110   2.5209  4928.13  235.240  4808.73  331.839  5048.75  333.528  103.826   3.5995  106.395   3.5304 -2.569168 5.041820 
1 1 1   16   14    5 o  137.348   3.8043  8530.41  438.438  8267.19  748.812  8667.72  540.839  135.473   6.2249  139.224   4.3749 -3.751083 7.608537 
1 1 1   16   14    6 f   57.369   2.3454  1468.37  119.399  1509.07  167.578  1426.42  170.163   58.182   3.2437   56.555   3.3885 1.626328 4.690806 
1 1 1   16   14    7 o  140.450   3.8191  8769.51  452.888  8560.68  556.839  9177.57  778.400  138.259   4.5358  142.640   6.1458 -4.381088 7.638293 
1 1 1   16   14    8 f  121.096   3.4298  6564.83  349.666  6524.00  430.350  6644.17  599.833  120.756   4.0135  121.435   5.5629 -0.6792984 6.859610 
1 1 1   16   14    9 o  108.764   2.3584  5254.69  223.714  5425.72  353.613  5140.56  288.874  110.177   3.6145  107.350   3.0305 2.827667 4.716880 
1 1 1   16   14   10 o   52.540   2.1764  1290.98   82.232  1130.54  174.441  1336.82   93.242   50.261   3.9087   54.820   1.9155 -4.559261 4.352856 
1 1 1   16   14   11 o   64.739   2.2333  1878.67  107.674  1856.07  224.695  1885.41  122.677   64.390   3.9300   65.088   2.1227 -0.6974564 4.466572 
1 1 1   16   14   12 o   73.973   3.8599  2450.08  253.533   0.0000   0.0000  2450.08  253.533  ?   ?    73.973   3.8599      ?      ? 
1 1 1   16   14   13 o   53.315   1.6951  1266.33   80.180  1196.98  112.280  1338.49  114.536   51.823   2.4400   54.808   2.3535 -2.985245 3.390099 
1 1 1   16   14   14 o   61.666   1.6329  1687.30   87.739  1733.93  138.952  1656.37  113.149   62.349   2.5099   60.982   2.0896 1.367043 3.265865 
1 1 1   16   14   15 o   77.302   2.4861  2668.24  163.703  2717.74  274.298  2640.86  204.020   77.753   3.9730   76.852   2.9897 0.9006729 4.972269 
1 1 1   16   14   16 o   49.680   2.3582  1188.30   89.678  938.713  168.643  1286.70  105.891   45.640   4.1614   53.720   2.2199 -8.079655 4.716478 
1 1 1   16   14   17 o   21.061   1.8292  197.536   34.207   0.0000   0.0000  197.536   34.207  ?   ?    21.061   1.8292      ?      ? 
1 1 1   16   14   18 o  119.338   3.7616  6731.26  364.316  5867.23  640.325  7144.84  443.007  112.764   6.3951  125.912   3.9624 -13.14819 7.523127 
1 1 1   16   14   19 o   27.816   2.2255  367.422   48.249  303.115   89.420  393.835   57.307   25.922   3.8849   29.709   2.1724 -3.787310 4.451053 
1 1 1   16   14   20 o   35.632   2.1051  566.133   66.397  510.529   90.505  630.940   97.708   33.742   3.0207   37.522   2.9327 -3.779350 4.210146 
1 1 1   16   14   21 o   24.295   2.4831  259.334   40.444  286.973   95.216  253.249   44.675   24.770   4.4946   23.820   2.1122 0.9499588 4.966127 
1 1 1   16   14   22 o   44.734   2.1158  856.981   70.839  975.744  151.702  823.863   80.110   46.504   3.6738   42.964   2.0999 3.540653 4.231587 
1 1 1   16   14   23 o   69.656   2.8825  2205.51  176.839  2206.52  267.457  2204.73  235.715   69.566   4.3299   69.746   3.8061 -0.1803741 5.764918 
1 1 1   16   14   24 o   64.643   2.2952  1854.16  122.042  1967.25  221.313  1804.75  146.296   65.853   3.7848   63.433   2.5974 2.419884 4.590337 
1 1 1   16   14   25 o   38.196   2.1313  623.049   58.110  716.380  133.053  601.049   64.597   39.714   3.7731   36.677   1.9835 3.036678 4.262658 
1 1 1   16   14   26 o   67.742   2.6534  2061.92  159.607   0.0000   0.0000  2061.92  159.607  ?   ?    67.742   2.6534      ?      ? 
1 1 1   16   14   27 o   42.313   2.1160  840.529   71.860  730.262  128.846  890.314   86.576   40.052   3.6230   44.575   2.1873 -4.523720 4.232069 
1 1 1   16   14   28 o   56.967   2.4845  1509.41  108.623  1422.09  213.340  1539.96  126.207   55.429   4.3346   58.505   2.4294 -3.075863 4.968973 
1 1 1   16   14   29 o   15.265   2.2280  109.881   28.575  109.805   45.944  109.928   36.491   15.182   3.4822   15.347   2.7802 -0.1642857 4.455903 
1 1 1   16   14   30 o   19.542   2.1323  180.769   34.032  161.987   56.478  191.476   42.642   18.478   3.5714   20.606   2.3306 -2.127508 4.264554 
1 1 1   16   14   31 o   31.033   2.1134  437.636   58.095  413.290   78.861  466.527   85.908   30.104   2.9502   31.962   3.0270 -1.857893 4.226859 
1 1 1   16   14   32 o   14.121   4.0736   95.898   53.902   95.898   53.902   0.0000   0.0000   14.121   4.0736  ?   ?       ?      ? 
1 1 1   16   15    0 o  135.620   6.3842  8286.52  764.925  8286.52  764.925   0.0000   0.0000  135.620   6.3842  135.620   6.3842 -0.000000 0.000000 
1 1 1   16   15    1 o  221.275   5.9290 22146.52  1098.67 21724.74  1341.78 23004.62  1913.85  219.102   6.8968  223.449   9.6459 -4.347061 11.85793 
1 1 1   16   15    2 o   63.983   1.8687  1823.14  106.139  1864.05  149.803  1781.90  150.407   64.706   2.6073   63.259   2.6777 1.446770 3.737375 
1 1 1   16   15    3 o   59.519   1.8074  1577.29   95.514  1587.77  134.679  1566.69  135.479   59.719   2.5398   59.319   2.5721 0.3998833 3.614750 
1 1 1   16   15    4 o   60.703   2.2253  1706.77  112.844  1438.80  186.648  1861.14  141.667   56.750   3.7040   64.656   2.4676 -7.905983 4.450698 
1 1 1   16   15    5 o   11.603   2.1622   62.200   22.590   61.925   31.885   62.478   32.009   11.578   3.0565   11.628   3.0590 -0.4973984E-01 4.324377 
1 1 1   16   15    6 o   59.963   2.1790  1634.91  109.822  1706.59  136.725  1504.55  184.369   61.902   2.4875   58.024   3.5784 3.877308 4.358048 
1 1 1   16   15    7 o   66.435   2.6395  1966.63  155.704  1966.63  155.704   0.0000   0.0000   66.435   2.6395  ?   ?       ?      ? 
1 1 1   16   15    8 o   52.328   1.6902  1219.55   78.520  1229.06  110.199  1209.74  111.910   52.537   2.3622   52.119   2.4182 0.4181557 3.380478 
1 1 1   16   15    9 o   96.072   2.3986  4122.88  204.609  4074.38  287.888  4172.39  290.855   95.500   3.3949   96.643   3.3894 -1.142776 4.797247 
1 1 1   16   15   10 o   10.869   1.4411   45.149   13.020   90.956   23.536   24.948   15.630   14.299   1.8537   7.4391   2.2071 6.860232 2.882276 
1 1 1   16   15   11 o   27.224   2.0129  344.419   37.501  309.292   85.503  352.786   41.729   26.284   3.6636   28.164   1.6686 -1.880671 4.025726 
1 1 1   16   15   12 o   51.216   1.6996  1166.81   77.206  1101.66  106.474  1239.06  112.118   49.711   2.4122   52.721   2.3950 -3.010506 3.399205 
1 1 1   16   15   13 o   67.897   2.2765  2050.00  132.170  2110.82  220.113  2015.70  165.284   68.611   3.6130   67.184   2.7706 1.427017 4.553039 
1 1 1   16   15   14 o   54.286   1.5638  1316.61   73.624  1299.59  117.056  1327.75   94.702   53.971   2.4426   54.601   1.9533 -0.6298332 3.127576 
1 1 1   16   15   15 o   34.185   1.3817  515.028   41.238  550.232   65.402  491.795   53.131   35.136   2.0963   33.235   1.8004 1.901207 2.763335 
1 1 1   16   15   16 o   62.190   3.5756  1737.57  197.449   0.0000   0.0000  1737.57  197.449  ?   ?    62.190   3.5756      ?      ? 
1 1 1   16   15   17 o   50.709   2.1024  1183.86   87.883  1060.31  151.933  1245.99  107.735   48.577   3.5224   52.841   2.2962 -4.263638 4.204711 
1 1 1   16   15   18 o   45.919   2.5389  971.209  100.866  819.336  153.030  1087.88  134.125   42.586   4.0469   49.253   3.0669 -6.666656 5.077720 
1 1 1   16   15   19 o   82.326   2.5705  2923.16  173.660  3394.00  322.483  2730.85  206.096   86.602   4.1937   78.050   2.9738 8.551758 5.141027 
1 1 1   16   15   20 o   56.738   2.2991  1423.87  102.729  1498.28  200.148  1397.26  119.700   57.570   3.9154   55.907   2.4113 1.662968 4.598283 
1 1 1   16   15   21 o   54.885   2.2259  1305.19   95.572  1456.30  190.738  1254.53  110.436   56.788   3.7827   52.983   2.3474 3.805134 4.451836 
1 1 1   16   15   22 o   14.287   2.4758   92.375   30.017   84.014   37.035  108.387   51.250   13.397   3.1638   15.177   3.8090 -1.779582 4.951586 
1 1 1   16   15   23 o   40.185   2.5807  741.562   88.773  690.284  143.342  773.467  113.066   38.926   4.1471   41.443   3.0725 -2.517239 5.161314 
1 1 1   16   15   24 o   26.777   2.3184  291.593   45.626  383.823  103.262  269.219   50.860   29.035   4.0053   24.519   2.3361 4.515999 4.636775 
1 1 1   16   15   25 o   41.951   2.0773  787.036   77.378   0.0000   0.0000  787.036   77.378  ?   ?    41.951   2.0773      ?      ? 
1 1 1   16   15   26 o   17.320   1.7760  133.980   27.314   0.0000   0.0000  133.980   27.314  ?   ?    17.320   1.7760      ?      ? 
1 1 1   16   15   27 o   22.128   2.8197  229.010   41.323  228.238   97.862  229.178   45.586   21.661   5.1614   22.596   2.2720 -0.9352093 5.639387 
1 1 1   16   15   28 o   15.055   2.3345  112.000   29.489   84.764   50.805  125.839   36.214   13.410   3.9794   16.701   2.4420 -3.290579 4.668928 
1 1 1   16   15   29 o   39.161   1.7593  695.121   60.036  679.240   93.779  706.149   78.149   38.713   2.7281   39.609   2.2220 -0.8955917 3.518516 
1 1 1   16   15   30 o   39.349   2.0858  701.818   72.225  675.693   95.225  737.204  110.825   38.550   2.7819   40.149   3.1087 -1.599041 4.171689 
1 1 1   16   15   31 o   37.428   2.7952  638.126   92.895  638.126   92.895   0.0000   0.0000   37.428   2.7952  ?   ?       ?      ? 
1 1 1   16   16    0 o   18.751   5.1501  188.258   74.146  188.258   74.146   0.0000   0.0000   18.751   5.1501   18.751   5.1501 -0.000000 0.000000 
1 1 1   16   16    1 o   31.657   2.1617  455.571   53.344  429.207  102.808  465.285   62.402   30.980   3.7373   32.333   2.1735 -1.353209 4.323407 
1 1 1   16   16    2 o   71.414   1.9666  2273.95  124.658  2199.19  176.198  2348.87  176.387   70.234   2.8253   72.595   2.7364 -2.360092 3.933218 
1 1 1   16   16    3 o   53.679   1.7483  1284.89   83.173  1376.77  117.693  1193.23  117.557   55.604   2.3837   51.754   2.5581 3.850491 3.496591 
1 1 1   16   16    4 o   81.365   2.5301  2982.63  174.161  2879.44  292.253  3039.45  216.878   80.179   4.1050   82.551   2.9587 -2.372192 5.060177 
1 1 1   16   16    5 o   94.105   2.9131  3960.09  226.502  3947.92  273.974  3986.37  402.596   94.030   3.2814   94.179   4.8143 -0.1487045 5.826188 
1 1 1   16   16    6 o   38.664   1.5876  665.566   54.493  648.986   77.010  682.192   77.119   38.180   2.2716   39.147   2.2186 -0.9671021 3.175248 
1 1 1   16   16    7 o   62.967   2.6006  1766.89  145.402  1766.89  145.402   0.0000   0.0000   62.967   2.6006  ?   ?       ?      ? 
1 1 1   16   16    8 o   72.354   2.4151  2366.56  147.005  2426.28  182.238  2255.30  248.733   73.758   2.7826   70.950   3.9482 2.808350 4.830177 
1 1 1   16   16    9 o   63.406   2.2188  1809.48  120.093  1747.19  197.567  1845.98  151.242   62.476   3.5613   64.336   2.6475 -1.859348 4.437606 
1 1 1   16   16   10 o   65.757   2.8282  1969.49  162.553  1729.09  242.401  2165.95  219.126   61.979   4.4046   69.535   3.5490 -7.555756 5.656456 
1 1 1   16   16   11 o   30.160   2.3792  448.702   53.931  326.293  101.535  496.810   63.652   26.926   4.2467   33.393   2.1467 -6.466957 4.758438 
1 1 1   16   16   12 o   14.621   2.3158   89.017   21.549  109.338   59.617   85.963   23.112   15.348   4.2360   13.895   1.8732 1.452569 4.631674 
1 1 1   16   16   13 o   76.535   2.4292  2587.54  159.257  2776.07  266.471  2482.78  198.635   78.580   3.8191   74.490   3.0031 4.089081 4.858370 
1 1 1   16   16   14 o   18.141   2.0943  138.664   31.865  106.933   39.365  198.969   54.268   15.194   3.0242   21.089   2.8980 -5.895224 4.188585 
1 1 1   16   16   15 o   71.284   2.4386  2317.67  146.859  2157.81  244.546  2407.84  183.667   69.200   3.9799   73.369   2.8192 -4.169243 4.877264 
1 1 1   16   16   16 o   37.801   1.8544  652.097   59.840  586.252   96.366  693.422   76.343   36.175   3.0001   39.426   2.1807 -3.251244 3.708891 
1 1 1   16   16   17 o   25.566   2.4219  294.203   54.075  292.210   84.286  295.598   70.497   25.463   3.7279   25.670   3.0929 -0.2068787 4.843825 
1 1 1   16   16   18 o   10.736   2.7813   39.952   25.212   37.521   74.810   40.263   26.779   11.997   4.7431   9.4757   2.9061 2.520936 5.562631 
1 1 1   16   16   19 o   63.433   2.4459  1815.11  122.604  1804.85  234.206  1818.98  143.896   63.104   4.1798   63.763   2.5415 -0.6587410 4.891855 
1 1 1   16   16   20 o   44.884   2.3482  933.562   79.600  853.664  159.243  960.175   91.906   43.403   4.1319   46.365   2.2324 -2.961876 4.696408 
1 1 1   16   16   21 o   73.678   3.0232  2486.75  195.822  2361.98  293.844  2586.44  262.644   71.856   4.6054   75.501   3.9177 -3.644943 6.046347 
1 1 1   16   16   22 o   48.574   2.6645  1117.71  107.794  911.667  176.792  1239.64  135.998   44.646   4.4596   52.503   2.9172 -7.856892 5.328969 
1 1 1   16   16   23 o   13.126   2.9421   76.915   32.294   57.949   81.404   80.457   35.181   13.146   5.0162   13.107   3.0758 0.3936005E-01 5.884127 
1 1 1   16   16   24 o   41.284   2.2308  763.026   81.775   0.0000   0.0000  763.026   81.775  ?   ?    41.284   2.2308      ?      ? 
1 1 1   16   16   25 o   53.361   2.2646  1276.23  107.300   0.0000   0.0000  1276.23  107.300  ?   ?    53.361   2.2646      ?      ? 
1 1 1   16   16   26 o   47.105   2.2609  971.675   82.592  1077.69  166.599  937.130   95.102   48.525   3.8666   45.685   2.3444 2.839993 4.521780 
1 1 1   16   16   27 o   28.656   2.2551  338.020   42.230  431.156  110.546  322.106   45.696   30.506   4.0811   26.806   1.9198 3.699253 4.510110 
1 1 1   16   16   28 f   31.229   1.7351  434.495   47.249  470.018   75.384  411.510   60.638   32.228   2.6343   30.231   2.2590 1.996656 3.470231 
1 1 1   16   16   29 o   25.013   1.6115  281.929   35.769  269.251   49.715  295.533   51.501   24.428   2.2920   25.597   2.2659 -1.169153 3.222938 
1 1 1   16   16   30 o   56.151   2.8413  1436.41  141.666  1436.41  141.666   0.0000   0.0000   56.151   2.8413  ?   ?       ?      ? 
1 1 1   16   17    0 o  153.919   5.0327 10750.09  683.148 10284.15  981.318 11188.24  951.601  150.542   7.3817  157.296   6.8427 -0.000000 0.000000 
1 1 1   16   17    1 o  111.909   3.9605  5685.74  390.262  6522.38  552.235  4851.04  551.592  120.318   5.1690  103.501   6.0019 16.81720 7.920977 
1 1 1   16   17    2 o  104.046   3.3756  4981.52  287.122  4564.18  506.998  5178.56  348.370  100.489   5.6820  107.602   3.6462 -7.112389 6.751275 
1 1 1   16   17    3 o   21.363   1.8265  203.112   33.704  204.520   54.457  202.237   42.909   21.413   2.8641   21.312   2.2675 0.1014080 3.653011 
1 1 1   16   17    4 o   67.162   1.9342  2012.08  115.298  2071.83  162.686  1951.78  163.428   68.169   2.6877   66.155   2.7822 2.014397 3.868349 
1 1 1   16   17    5 o   38.571   1.5892  662.468   54.397  632.476   76.414  693.282   77.454   37.684   2.2837   39.458   2.2107 -1.773846 3.178414 
1 1 1   16   17    6 o   70.269   1.9724  2203.37  123.026  2127.13  173.119  2281.15  174.866   69.037   2.8241   71.502   2.7542 -2.464851 3.944788 
1 1 1   16   17    7 o   58.547   1.8235  1529.32   94.774  1558.36  133.427  1499.74  134.642   59.112   2.5420   57.982   2.6152 1.129898 3.647072 
1 1 1   16   17    8 o   64.791   2.7041  1873.86  155.567  1873.86  155.567   0.0000   0.0000   64.791   2.7041  ?   ?       ?      ? 
1 1 1   16   17    9 f   96.222   2.9052  4104.46  237.127  3968.34  292.531  4365.29  404.932   94.098   3.5011   98.345   4.6371 -4.247040 5.810352 
1 1 1   16   17   10 f   46.474   2.6231  982.695  106.175  768.770  150.754  1193.25  149.561   41.329   4.1080   51.619   3.2630 -10.29021 5.246209 
1 1 1   16   17   11 o  103.065   3.0737  4666.10  264.802  4432.01  320.434  5170.24  470.252   99.347   3.6324  106.783   4.9596 -7.435730 6.147490 
1 1 1   16   17   12 o   21.513   2.4129  216.556   38.668  200.179   75.667  222.345   44.986   20.699   4.2590   22.327   2.2692 -1.627846 4.825767 
1 1 1   16   17   13 o  116.287   2.8239  6100.17  290.899  5604.58  410.101  6602.07  412.697  111.462   4.1436  121.112   3.8376 -9.649414 5.647709 
1 1 1   16   17   14 o   76.764   2.9140  2653.33  198.035  2584.81  268.485  2735.09  293.281   75.718   3.9934   77.810   4.2448 -2.092880 5.828006 
1 1 1   16   17   15 o   37.305   2.0155  661.016   62.272  496.165  100.410  764.048   79.381   33.227   3.4033   41.382   2.1603 -8.155190 4.031075 
1 1 1   16   17   16 o   56.280   1.7481  1415.67   87.330  1412.69  124.970  1418.51  122.088   56.217   2.5035   56.342   2.4404 -0.1249771 3.496134 
1 1 1   16   17   17 o  106.863   2.5520  5145.71  242.051  5142.21  347.254  5149.01  337.574  106.804   3.6616  106.921   3.5557 -0.1166534 5.103948 
1 1 1   16   17   18 f   57.164   2.0669  1423.49   98.612  1588.30  175.989  1348.06  119.058   59.420   3.3356   54.909   2.4419 4.511154 4.133878 
1 1 1   16   17   19 o   41.437   2.2459  776.944   67.510  762.981  145.643  780.765   76.190   41.047   3.9959   41.826   2.0515 -0.7781944 4.491781 
1 1 1   16   17   20 o  116.575   4.0633  6322.54  419.963  6341.50  611.062  6305.57  578.140  116.594   5.9023  116.557   5.5861 0.3697968E-01 8.126654 
1 1 1   16   17   21 o   85.508   3.2637  3350.90  246.292  3846.25  354.495  2888.69  342.436   91.766   4.3505   79.249   4.8663 12.51705 6.527469 
1 1 1   16   17   22 o   36.949   2.2577  596.872   63.148  653.153  131.716  580.074   71.957   37.897   3.9143   36.002   2.2510 1.895267 4.515337 
1 1 1   16   17   23 o   32.277   2.2144  466.345   63.464   0.0000   0.0000  466.345   63.464  ?   ?    32.277   2.2144      ?      ? 
1 1 1   16   17   24 o   60.460   2.5026  1641.74  134.352   0.0000   0.0000  1641.74  134.352  ?   ?    60.460   2.5026      ?      ? 
1 1 1   16   17   25 o   78.300   3.1785  2847.58  219.010  2718.01  327.575  2952.31  294.510   76.444   4.8259   80.155   4.1379 -3.710602 6.357058 
1 1 1   16   17   26 o   28.290   2.3162  326.133   48.639  439.973  108.912  297.773   54.361   30.867   3.9738   25.713   2.3809 5.153282 4.632465 
1 1 1   16   17   27 o   57.081   1.8137  1475.39   91.678  1438.18  133.609  1508.49  126.027   56.357   2.6700   57.805   2.4554 -1.448326 3.627323 
1 1 1   16   17   28 o   33.293   1.5883  499.516   46.934  519.955   66.990  479.811   65.775   33.967   2.2211   32.619   2.2710 1.348568 3.176558 
1 1 1   16   17   29 o   10.818   3.9084   46.969   48.155   46.969   48.155   0.0000   0.0000   10.818   3.9084  ?   ?       ?      ? 
1 1 1   16   18    0 o   53.192   2.6399  1303.16  120.465  1146.29  183.070  1422.96  159.982   50.149   4.1779   56.236   3.2282 -0.000000 0.000000 
1 1 1   16   18    1 o  129.457   3.6412  7525.27  398.489  7762.09  680.389  7401.63  491.632  130.641   5.8653  128.273   4.3164 2.367340 7.282399 
1 1 1   16   18    2 o  119.785   4.0036  6443.68  425.827   0.0000   0.0000  6443.68  425.827  ?   ?   119.785   4.0036      ?      ? 
1 1 1   16   18    3 o   31.705   2.1179  452.458   53.685  441.655  100.287  456.797   63.558   31.392   3.5978   32.018   2.2356 -0.6258907 4.235847 
1 1 1   16   18    4 o   36.056   1.5869  579.144   50.771  549.553   71.090  609.950   72.535   35.114   2.2800   36.998   2.2079 -1.883759 3.173853 
1 1 1   16   18    5 o   71.408   1.9790  2279.27  125.175  2083.14  175.976  2480.15  178.092   68.280   2.9025   74.536   2.6909 -6.256279 3.957949 
1 1 1   16   18    6 o   75.309   2.6525  2559.11  163.267  2580.63  196.338  2510.90  293.943   75.989   2.9098   74.630   4.4357 1.358582 5.304981 
1 1 1   16   18    7 o   46.440   1.6694  961.862   68.826  962.773   96.462  960.917   98.232   46.465   2.3380   46.416   2.3834 0.4882813E-01 3.338714 
1 1 1   16   18    8 o   49.405   2.0319  1093.10   85.013  1097.36  105.566  1085.23  143.398   49.595   2.3972   49.215   3.2814 0.3796005 4.063726 
1 1 1   16   18    9 o   91.546   4.8646  3798.73  395.432  3798.73  395.432   0.0000   0.0000   91.546   4.8646  ?   ?       ?      ? 
1 1 1   16   18   10 o   50.055   2.4318  1118.41  108.085  1118.41  108.085   0.0000   0.0000   50.055   2.4318  ?   ?       ?      ? 
1 1 1   16   18   11 o  115.096   2.7747  5968.81  283.288  5642.85  399.402  6298.80  401.870  111.892   4.0200  118.300   3.8257 -6.408188 5.549479 
1 1 1   16   18   12 o   92.316   2.3883  3826.32  195.592  3620.90  275.373  4035.47  277.862   89.792   3.4538   94.840   3.2995 -5.048409 4.776578 
1 1 1   16   18   13 o   87.091   2.6129  3391.43  202.061   0.0000   0.0000  3391.43  202.061  ?   ?    87.091   2.6129      ?      ? 
1 1 1   16   18   14 o   70.798   1.8668  2297.58  112.974  2013.19  179.808  2483.09  145.217   67.006   3.0221   74.590   2.1926 -7.584587 3.733695 
1 1 1   16   18   15 o   25.645   3.3132  295.546   75.447   0.0000   0.0000  295.546   75.447  ?   ?    25.645   3.3132      ?      ? 
1 1 1   16   18   16 f   35.905   1.5062  572.684   47.699  486.073   65.224  672.263   69.936   32.991   2.2265   38.818   2.0290 -5.826759 3.012325 
1 1 1   16   18   17 o   59.801   1.8010  1599.18   95.562  1616.84  138.202  1583.01  132.281   60.110   2.5893   59.492   2.5041 0.6170692 3.602095 
1 1 1   16   18   18 o   18.314   1.7015  169.802   23.759  103.285   38.636  210.253   30.129   14.900   3.0235   21.727   1.5618 -6.826073 3.403042 
1 1 1   16   18   19 o   38.021   2.1746  648.690   73.227  623.017   99.366  679.205  108.332   37.212   3.0073   38.830   3.1420 -1.618259 4.349199 
1 1 1   16   18   20 o   37.195   2.6827  647.242   84.588  551.448  135.656  708.183  108.199   34.735   4.3983   39.655   3.0728 -4.919369 5.365353 
1 1 1   16   18   21 o   55.159   2.3919  1378.88  103.334  1368.93  199.939  1382.50  120.705   54.784   4.1102   55.534   2.4478 -0.7501984 4.783883 
1 1 1   16   18   22 o   40.041   2.2647  717.979   80.520   0.0000   0.0000  717.979   80.520  ?   ?    40.041   2.2647      ?      ? 
1 1 1   16   18   23 o   79.672   3.0472  2867.09  215.571   0.0000   0.0000  2867.09  215.571  ?   ?    79.672   3.0472      ?      ? 
1 1 1   16   18   24 o   61.711   2.5177  1743.99  122.312  1713.50  233.842  1755.48  143.508   60.969   4.3195   62.453   2.5878 -1.484825 5.035340 
1 1 1   16   18   25 o   18.531   2.8880  168.818   30.696  147.228   94.218  171.381   32.467   17.501   5.4651   19.561   1.8692 -2.059694 5.775916 
1 1 1   16   18   26 o   63.019   1.9374  1799.82  107.920  1805.08  160.453  1795.48  145.835   63.041   2.8664   62.996   2.6071 0.4523468E-01 3.874727 
1 1 1   16   18   27 o   58.094   1.8862  1524.50   96.919  1596.58  144.793  1465.99  130.454   59.295   2.7501   56.893   2.5823 2.401424 3.772462 
1 1 1   16   18   28 o   36.260   4.3097  617.808  138.759  617.808  138.759   0.0000   0.0000   36.260   4.3097  ?   ?       ?      ? 
1 1 1   16   18   29 o   32.898   3.6846  502.601  107.631  502.601  107.631   0.0000   0.0000   32.898   3.6846  ?   ?       ?      ? 
1 1 1   16   19    0 o   18.642   3.3786  169.263   50.477   0.0000   0.0000  169.263   50.477   18.642   3.3786   18.642   3.3786 -0.000000 0.000000 
1 1 1   16   19    1 o   23.026   1.7915  230.821   35.983  267.608   57.848  207.604   45.956   24.480   2.6613   21.573   2.3991 2.906651 3.583061 
1 1 1   16   19    2 o   54.057   1.7807  1304.26   85.468  1311.05  120.509  1297.40  121.234   54.200   2.5040   53.914   2.5324 0.2860756 3.561350 
1 1 1   16   19    3 o   93.023   3.0508  3937.15  233.579  3807.18  413.421  3998.09  283.094   91.605   5.0826   94.441   3.3759 -2.835747 6.101573 
1 1 1   16   19    4 o   51.754   2.3120  1217.76   96.701  1156.73  176.061  1244.13  115.719   50.710   3.9101   52.798   2.4683 -2.087971 4.623972 
1 1 1   16   19    5 o   10.037   2.6936   27.156   33.352   52.426   51.880   9.3557   43.542   11.524   4.0685   8.5491   3.5313 2.974971 5.387226 
1 1 1   16   19    6 o   59.231   1.8265  1568.36   95.966  1638.49  135.100  1496.94  136.342   60.578   2.5116   57.883   2.6527 2.694576 3.653095 
1 1 1   16   19    7 o   40.074   1.8793  704.126   64.567  668.508   80.464  768.529  108.199   38.707   2.3412   41.441   2.9404 -2.734821 3.758578 
1 1 1   16   19    8 o   52.808   3.7953  1254.78  177.962  1254.78  177.962   0.0000   0.0000   52.808   3.7953  ?   ?       ?      ? 
1 1 1   16   19    9 o   55.269   1.7305  1363.66   84.902  1353.02  118.446  1374.91  121.761   55.051   2.4231   55.488   2.4713 -0.4373436 3.461031 
1 1 1   16   19   10 o  114.417   3.4942  6085.35  331.699  6359.32  408.469  5554.85  568.388  118.804   3.8721  110.030   5.8177 8.774681 6.988446 
1 1 1   16   19   11 o   82.860   2.8015  3137.17  190.284  3202.86  230.216  2995.51  338.061   84.517   3.0677   81.203   4.6885 3.313797 5.602938 
1 1 1   16   19   12 f   69.076   2.8960  2194.17  174.436  2478.36  236.804  1857.01  257.928   74.194   3.5945   63.959   4.5416 10.23495 5.791964 
1 1 1   16   19   13 o   37.113   2.1247  661.032   50.167  555.893  122.876  682.063   54.955   35.085   3.9442   39.141   1.5812 -4.056087 4.249316 
1 1 1   16   19   14 o   50.178   2.4169  1200.20   94.670  986.135  174.672  1289.23  112.650   46.644   4.2173   53.712   2.3620 -7.067383 4.833737 
1 1 1   16   19   15 o   28.016   1.6056  352.553   39.536  293.580   55.663  412.596   56.165   25.624   2.4464   30.407   2.0802 -4.782793 3.211244 
1 1 1   16   19   16 o   15.870   2.1169  116.678   28.736  117.646   40.562  115.704   40.716   15.941   2.9750   15.799   3.0123 0.1417551 4.233737 
1 1 1   16   19   17 o   81.852   2.1631  3014.80  157.089  2999.79  226.335  3028.76  218.204   81.633   3.1225   82.071   2.9942 -0.4386520 4.326138 
1 1 1   16   19   18 o   74.097   2.4232  2454.88  153.013  2390.46  190.166  2573.18  257.693   72.904   2.9376   75.290   3.8546 -2.386215 4.846387 
1 1 1   16   19   19 o   22.089   2.0768  202.632   38.522  171.432   46.218  273.627   69.718   19.544   2.6632   24.634   3.1873 -5.090099 4.153530 
1 1 1   16   19   20 o   14.526   2.8029   71.090   22.356  137.508   83.998   66.027   23.193   17.101   5.1263   11.951   2.2686 5.150644 5.605869 
1 1 1   16   19   21 o   56.905   2.4995  1453.05  126.296   0.0000   0.0000  1453.05  126.296  ?   ?    56.905   2.4995      ?      ? 
1 1 1   16   19   22 o   39.541   2.2775  701.019   79.966   0.0000   0.0000  701.019   79.966  ?   ?    39.541   2.2775      ?      ? 
1 1 1   16   19   23 o   23.150   1.5428  235.961   27.486  249.124   55.544  231.693   31.630   23.514   2.6602   22.786   1.5633 0.7282410 3.085597 
1 1 1   16   19   24 o   29.637   2.2858  395.261   60.154   0.0000   0.0000  395.261   60.154  ?   ?    29.637   2.2858      ?      ? 
1 1 1   16   19   25 o   38.010   1.7096  613.334   54.769  776.485   97.696  538.559   66.140   41.414   2.6567   34.605   2.1524 6.808334 3.419250 
1 1 1   16   19   26 o   15.744   2.9842  125.029   36.891   82.544   91.354  133.307   40.326   14.341   5.3485   17.147   2.6485 -2.806160 5.968327 
1 1 1   16   19   27 o   10.889   4.6601   6.5566   80.200   6.5566   80.200   0.0000   0.0000   10.889   4.6601  ?   ?       ?      ? 
1 1 1   16   20    0 o   39.700   3.0951  715.427  107.581   0.0000   0.0000  715.427  107.581   39.700   3.0951   39.700   3.0951 -0.000000 0.000000 
1 1 1   16   20    1 f   29.756   1.8009  386.655   46.397  358.502   58.525  434.284   76.122   28.345   2.3253   31.167   2.7506 -2.821316 3.601797 
1 1 1   16   20    2 o  116.873   2.7941  6154.47  289.818  6378.23  409.898  5930.79  409.832  119.028   3.8783  114.717   4.0234 4.311295 5.588283 
1 1 1   16   20    3 o   54.365   1.7642  1319.84   85.146  1287.64  120.078  1352.40  120.753   53.695   2.5185   55.035   2.4710 -1.339676 3.528303 
1 1 1   16   20    4 o  103.611   3.5104  5106.27  292.599  4293.12  516.641  5490.26  355.025   96.698   6.0171  110.524   3.6176 -13.82532 7.020820 
1 1 1   16   20    5 o   66.301   2.4705  1974.85  134.177  1972.74  241.699  1975.79  161.317   66.127   4.1163   66.474   2.7330 -0.3469772 4.941013 
1 1 1   16   20    6 o   71.065   2.5134  2231.94  147.941  2167.47  178.270  2374.55  265.146   69.591   2.8850   72.539   4.1165 -2.947906 5.026814 
1 1 1   16   20    7 o   8.7516   3.6291   8.9202   46.246   8.9202   46.246   0.0000   0.0000   8.7516   3.6291  ?   ?       ?      ? 
1 1 1   16   20    8 o   29.912   1.5662  399.212   41.538  370.716   58.152  428.897   59.353   28.818   2.2726   31.006   2.1558 -2.187431 3.132447 
1 1 1   16   20    9 o   20.928   1.6061  195.694   29.819  203.288   41.939  187.930   42.406   21.341   2.2131   20.514   2.3281 0.8278217 3.212151 
1 1 1   16   20   10 o   96.764   2.8927  4194.19  238.012  4367.55  402.215  4100.77  295.256   98.050   4.6198   95.478   3.4827 2.572083 5.785464 
1 1 1   16   20   11 o   35.745   2.1442  581.201   67.016  639.660   90.454  510.064   99.781   37.804   2.6946   33.686   3.3359 4.118382 4.288314 
1 1 1   16   20   12 o   35.037   1.5060  553.674   46.269  503.047   69.148  594.719   62.261   33.554   2.3208   36.520   1.9200 -2.965977 3.012079 
1 1 1   16   20   13 o   39.787   1.6202  707.036   57.175  662.076   80.088  753.767   81.651   38.492   2.3432   41.083   2.2383 -2.590599 3.240476 
1 1 1   16   20   14 o   57.078   2.6718  1459.22  134.414  1571.17  205.493  1375.51  177.701   58.936   3.9267   55.220   3.6242 3.715965 5.343569 
1 1 1   16   20   15 o   61.670   1.8332  1706.16  100.204  1669.70  145.211  1739.30  138.451   61.021   2.6800   62.319   2.5020 -1.298611 3.666410 
1 1 1   16   20   16 o   77.613   2.4807  2654.46  164.647  2481.69  203.994  2977.37  278.879   74.237   3.0947   80.989   3.8780 -6.752083 4.961435 
1 1 1   16   20   17 o   32.323   2.1704  472.348   61.530  483.204   81.487  457.948   93.852   32.796   2.7982   31.851   3.3184 0.9446850 4.340765 
1 1 1   16   20   18 o   69.170   1.9620  2152.11  120.342  2105.76  173.570  2195.01  167.000   68.427   2.8567   69.913   2.6901 -1.485794 3.923937 
1 1 1   16   20   19 o   45.137   1.5782  919.026   62.691  791.976   89.668  1040.51   87.683   42.032   2.4025   48.242   2.0470 -6.209522 3.156309 
1 1 1   16   20   20 o   31.038   1.9339  430.546   53.300   0.0000   0.0000  430.546   53.300  ?   ?    31.038   1.9339      ?      ? 
1 1 1   16   20   21 o   80.108   3.0567  2901.04  217.428   0.0000   0.0000  2901.04  217.428  ?   ?    80.108   3.0567      ?      ? 
1 1 1   16   20   22 o   22.885   3.1474  251.354   58.403  234.188  102.600  259.583   71.034   21.882   5.3298   23.887   3.3490 -2.004751 6.294708 
1 1 1   16   20   23 o   18.964   3.0157  173.771   40.414  161.148   95.464  176.527   44.608   18.159   5.4699   19.769   2.5412 -1.610218 6.031416 
1 1 1   16   20   24 o   62.103   2.4738  1728.36  122.410  1868.67  234.891  1676.05  143.425   63.358   4.1752   60.848   2.6545 2.510010 4.947614 
1 1 1   16   20   25 o   37.454   2.6366  630.061   85.782  743.023  140.033  562.208  108.530   39.970   3.9456   34.938   3.4984 5.031784 5.273161 
1 1 1   16   20   26 o   14.296   3.9542   98.212   51.885   98.212   51.885   0.0000   0.0000   14.296   3.9542  ?   ?       ?      ? 
1 1 1   16   20   27 o   28.295   3.6723  371.689   92.265  371.689   92.265   0.0000   0.0000   28.295   3.6723  ?   ?       ?      ? 
1 1 1   16   21    0 o   37.031   2.5741  647.389   79.039  554.540  123.711  711.432  102.743   34.448   4.2130   39.615   2.9588 -0.000000 0.000000 
1 1 1   16   21    1 o   28.973   1.8617  376.082   46.345  378.203   58.674  372.564   75.570   29.109   2.2701   28.838   2.9512 0.2709312 3.723311 
1 1 1   16   21    2 o   12.511   1.9815   81.420   19.866   93.559   23.091   46.847   38.970   14.492   1.7944   10.529   3.5334 3.963226 3.962989 
1 1 1   16   21    3 o   20.755   1.3248  192.284   24.373  182.569   34.859  201.575   34.091   20.238   1.9398   21.271   1.8050 -1.033062 2.649677 
1 1 1   16   21    4 o   26.519   1.8207  305.886   41.721  279.930   52.355  351.045   69.058   25.035   2.3552   28.003   2.7773 -2.967707 3.641489 
1 1 1   16   21    5 o   56.224   2.7568  1428.65  137.390  1339.16  194.975  1516.92  193.629   54.441   4.0334   58.008   3.7592 -3.566971 5.513633 
1 1 1   16   21    6 o   6.6680   3.0516 -27.8449   40.602 -27.8449   40.602   0.0000   0.0000   6.6680   3.0516  ?   ?       ?      ? 
1 1 1   16   21    7 o   39.162   1.5406  682.185   53.361  660.605   71.876  708.685   79.650   38.481   2.1036   39.843   2.2514 -1.361774 3.081197 
1 1 1   16   21    8 o   60.770   2.3647  1655.87  118.680  1648.38  143.476  1672.10  211.197   60.691   2.6624   60.849   3.9089 -0.1575813 4.729407 
1 1 1   16   21    9 o   64.151   2.2182  1814.09  122.214  1980.66  203.862  1720.64  152.694   66.327   3.4615   61.974   2.7748 4.352852 4.436340 
1 1 1   16   21   10 o   64.762   2.2706  1893.61  124.798  1855.06  208.693  1915.07  155.707   64.128   3.6650   65.397   2.6814 -1.269463 4.541197 
1 1 1   16   21   11 o   43.098   1.5971  830.838   60.884  814.993   89.671  844.390   82.928   42.704   2.3648   43.493   2.1474 -0.7884102 3.194295 
1 1 1   16   21   12 o   18.861   1.6141  157.723   26.847  169.325   40.931  148.963   35.566   19.460   2.3687   18.262   2.1933 1.198423 3.228222 
1 1 1   16   21   13 o   10.934   2.2749   53.369   20.354   54.099   22.657   50.314   46.336   10.784   2.4250   11.083   3.8496 -0.2996807 4.549715 
1 1 1   16   21   14 o   19.927   2.0628  183.684   29.601  185.838   33.820  176.626   61.205   20.406   1.8664   19.447   3.6792 0.9592972 4.125538 
1 1 1   16   21   15 o   20.508   2.5098  187.343   39.804  207.879   77.178  179.901   46.460   20.989   4.2859   20.026   2.6127 0.9633236 5.019523 
1 1 1   16   21   16 o   35.260   1.9532  566.334   54.057  575.661   63.425  541.569  103.350   35.898   1.9898   34.622   3.3617 1.275509 3.906482 
1 1 1   16   21   17 o   46.477   2.3002  969.199   94.283  822.791  128.170  1141.84  139.180   42.645   3.3848   50.309   3.1156 -7.664173 4.600470 
1 1 1   16   21   18 o   31.093   1.5130  450.700   38.750  380.491   65.883  487.833   47.913   29.114   2.5485   33.073   1.6315 -3.959276 3.026050 
1 1 1   16   21   19 o   26.303   1.9204  323.990   42.930  253.406   66.268  375.036   56.355   23.672   3.1527   28.934   2.1935 -5.262590 3.840726 
1 1 1   16   21   20 o   43.160   2.2407  952.197   73.861  597.315  128.125  1128.83   90.392   36.104   3.9967   50.217   2.0272 -14.11296 4.481396 
1 1 1   16   21   21 o   10.727   2.9728   31.106   31.211   48.374   81.874   28.170   33.760   12.639   4.9732   8.8153   3.2585 3.823943 5.945637 
1 1 1   16   21   22 o   36.942   1.7595  601.279   54.373  661.400   96.255  573.104   65.894   38.169   2.8400   35.714   2.0779 2.455643 3.519008 
1 1 1   16   21   23 o   26.021   2.7286  319.502   41.182  314.236  111.288  320.337   44.329   25.310   5.1277   26.731   1.8676 -1.421555 5.457169 
1 1 1   16   21   24 o   31.552   4.4914  469.656  125.831  469.656  125.831   0.0000   0.0000   31.552   4.4914  ?   ?       ?      ? 
1 1 1   16   21   25 o   16.986   2.3688  130.381   35.727  130.381   35.727   0.0000   0.0000   16.986   2.3688  ?   ?       ?      ? 
1 1 1   16   22    0 o   77.699   3.0138  2719.11  206.026  2937.75  303.587  2532.45  280.509   80.604   4.2691   74.794   4.2552 -0.000000 0.000000 
1 1 1   16   22    1 o   7.3568   1.9484   15.640   17.838   2.9026   24.870   29.136   25.599   6.3111   2.6428   8.4026   2.8636 -2.091502 3.896767 
1 1 1   16   22    2 o   60.522   2.2701  1657.38  116.231  1686.83  144.725  1603.88  195.076   61.395   2.6547   59.649   3.6831 1.746159 4.540140 
1 1 1   16   22    3 o   35.259   1.9080  554.883   57.659  550.209   72.479  562.940   95.159   35.095   2.3259   35.423   3.0254 -0.3281822 3.816072 
1 1 1   16   22    4 o   74.521   2.8074  2622.52  168.509  2807.30  204.241  2228.56  298.216   79.129   2.9069   69.913   4.8039 9.215950 5.614888 
1 1 1   16   22    5 o   45.194   3.7307  921.804  149.712  921.804  149.712   0.0000   0.0000   45.194   3.7307  ?   ?       ?      ? 
1 1 1   16   22    6 o   95.193   3.0539  4122.86  239.821  4084.09  425.041  4140.96  290.475   94.473   5.0669   95.912   3.4108 -1.439529 6.107888 
1 1 1   16   22    7 o   24.670   1.5488  268.989   32.599  281.558   54.783  262.099   40.562   25.093   2.4587   24.246   1.8840 0.8471012 3.097521 
1 1 1   16   22    8 o   14.787   1.7691   84.134   20.913  143.191   40.938   63.280   24.327   17.889   2.5773   11.685   2.4241 6.203610 3.538174 
1 1 1   16   22    9 o   62.214   2.2686  1772.51  118.312  1639.16  199.767  1844.55  146.835   60.238   3.7348   64.190   2.5762 -3.952278 4.537118 
1 1 1   16   22   10 o   41.986   1.5944  793.999   58.929  730.339   86.995  847.978   80.108   40.396   2.4253   43.576   2.0704 -3.179241 3.188800 
1 1 1   16   22   11 o   69.723   1.9967  2184.81  123.529  2128.56  176.394  2238.95  173.047   68.824   2.8864   70.622   2.7595 -1.798576 3.993301 
1 1 1   16   22   12 o   29.457   2.6862  392.591   67.530  397.387  112.379  389.880   84.484   29.512   4.2885   29.403   3.2359 0.1090183 5.372352 
1 1 1   16   22   13 o   17.308   2.2604  131.807   31.940  116.356   38.847  164.046   56.114   15.855   2.8648   18.761   3.4971 -2.906197 4.520705 
1 1 1   16   22   14 o   44.772   2.4235  898.140   96.349  898.140   96.349   0.0000   0.0000   44.772   2.4235  ?   ?       ?      ? 
1 1 1   16   22   15 o   56.790   2.5828  1447.70  130.238  1447.70  130.238   0.0000   0.0000   56.790   2.5828  ?   ?       ?      ? 
1 1 1   16   22   16 o   76.199   2.6265  2569.68  164.089  2818.76  301.370  2464.73  195.630   78.445   4.3266   73.954   2.9791 4.490547 5.253100 
1 1 1   16   22   17 o   77.917   2.6034  2657.52  166.321  3038.15  308.091  2500.97  197.586   81.384   4.2634   74.450   2.9889 6.934059 5.206716 
1 1 1   16   22   18 o   44.506   2.2696  892.055   89.413  806.795  121.630  992.304  131.890   42.195   3.2464   46.817   3.1727 -4.621536 4.539237 
1 1 1   16   22   19 o   28.818   1.6942  375.226   43.097  333.337   61.544  415.532   60.370   27.209   2.5474   30.428   2.2344 -3.218977 3.388471 
1 1 1   16   22   20 o   49.064   1.7598  1091.31   76.275  1002.63  110.312  1172.55  105.582   47.097   2.6378   51.032   2.3301 -3.934597 3.519563 
1 1 1   16   22   21 o   30.195   1.8891  420.278   49.412  372.918   76.132  454.749   64.951   28.622   2.9956   31.768   2.3026 -3.145567 3.778288 
1 1 1   16   22   22 o   51.555   2.7159  1218.10  123.191  1318.83  190.037  1145.09  161.789   53.277   4.0171   49.834   3.6562 3.442581 5.431895 
1 1 1   16   22   23 o   45.760   4.1768  980.199  169.714  980.199  169.714   0.0000   0.0000   45.760   4.1768  ?   ?       ?      ? 
1 1 1   16   22   24 o   52.263   2.8075  1288.35  127.437  1199.61  197.554  1351.60  166.777   50.403   4.4141   54.123   3.4703 -3.719193 5.614925 
1 1 1   16   23    0 o   97.468   3.4701  4297.22  297.569  4803.68  432.497  3841.96  410.051  103.011   4.7514   91.926   5.0586 -0.000000 0.000000 
1 1 1   16   23    1 o   59.173   1.8711  1567.68   98.286  1610.64  139.163  1524.92  138.832   59.988   2.6126   58.358   2.6792 1.630352 3.742184 
1 1 1   16   23    2 o   23.303   1.6807  244.019   34.565  216.434   49.394  270.490   48.387   21.995   2.5291   24.611   2.2142 -2.615650 3.361388 
1 1 1   16   23    3 o   88.671   2.8625  3563.45  210.314  3569.36  255.494  3551.02  370.399   89.100   3.2294   88.242   4.7273 0.8585205 5.725006 
1 1 1   16   23    4 o   13.401   2.9006   80.940   36.028   78.975   64.701   81.823   43.375   13.552   4.5529   13.251   3.5951 0.3011923 5.801182 
1 1 1   16   23    5 o   40.499   1.6543  733.529   59.471  725.990   84.882  740.798   83.348   40.291   2.3726   40.708   2.3059 -0.4170570 3.308512 
1 1 1   16   23    6 o   36.205   1.6713  590.095   53.327  514.241   76.113  663.232   74.737   33.885   2.5297   38.524   2.1848 -4.639565 3.342578 
1 1 1   16   23    7 o   40.775   1.9441  749.198   67.752  734.646  111.548  757.705   85.287   40.399   3.1096   41.151   2.3341 -0.7522087 3.888134 
1 1 1   16   23    8 o   67.792   2.5429  2090.50  140.120  2050.85  254.412  2107.76  167.876   67.067   4.2721   68.518   2.7593 -1.450912 5.085762 
1 1 1   16   23    9 o   37.275   1.6474  623.113   54.420  590.502   77.927  654.156   76.031   36.310   2.4170   38.241   2.2391 -1.930641 3.294773 
1 1 1   16   23   10 o   66.026   2.3686  1972.99  132.127  1983.58  163.778  1953.24  223.604   66.454   2.7756   65.598   3.8389 0.8558807 4.737168 
1 1 1   16   23   11 o   27.184   2.0093  326.119   46.675  310.931   57.959  354.142   78.728   26.340   2.4782   28.028   3.1634 -1.688164 4.018520 
1 1 1   16   23   12 o   31.761   1.9522  435.228   53.459  382.847   66.616  529.991   89.599   29.210   2.5683   34.312   2.9408 -5.101902 3.904459 
1 1 1   16   23   13 o   62.199   2.6867  1738.35  148.382  1738.35  148.382   0.0000   0.0000   62.199   2.6867  ?   ?       ?      ? 
1 1 1   16   23   14 o   24.323   1.9256  264.320   41.588  264.320   41.588   0.0000   0.0000   24.323   1.9256  ?   ?       ?      ? 
1 1 1   16   23   15 o   57.244   2.2479  1521.07  104.955  1588.98  127.362  1377.36  185.272   59.509   2.4103   54.979   3.7951 4.530006 4.495802 
1 1 1   16   23   16 o   41.040   2.3169  760.034   69.772  769.446  149.068  757.394   78.955   40.964   4.0982   41.116   2.1626 -0.1515236 4.633821 
1 1 1   16   23   17 o   60.080   2.2846  1697.83  113.493  1457.79  192.105  1826.53  140.666   56.433   3.8337   63.727   2.4859 -7.293396 4.569118 
1 1 1   16   23   18 o   12.166   2.1430   69.519   22.477   69.485   28.195   69.578   37.231   12.173   2.6810   12.159   3.3440 0.1340485E-01 4.286070 
1 1 1   16   23   19 o   14.709   3.0542  102.009   38.586  102.009   38.586   0.0000   0.0000   14.709   3.0542  ?   ?       ?      ? 
1 1 1   16   23   20 o   12.345   2.3456   65.677   21.738   62.367   24.001   80.784   51.278   11.550   2.4178   13.140   4.0200 -1.590286 4.691116 
1 1 1   16   23   21 o   35.909   2.2338  591.631   70.627  604.013   94.628  576.059  106.119   36.409   2.9270   35.408   3.3753 1.001663 4.467637 
1 1 1   16   23   22 o   10.314   2.9370   26.425   41.688 -39.7878   81.334   50.019   48.551   9.5997   4.3646   11.028   3.9312 -1.428197 5.874016 
1 1 1   16   23   23 o   26.532   2.8828  322.510   65.095  356.471  110.955  304.686   80.382   27.397   4.5611   25.667   3.5269 1.729403 5.765617 
1 1 1   16   24    0 o   48.171   2.5358  1058.55  106.370  1040.73  158.817  1073.05  143.245   47.721   3.8036   48.621   3.3546 -0.000000 0.000000 
1 1 1   16   24    1 o   70.598   2.6592  2319.82  152.950  2423.76  185.490  2099.00  270.348   73.446   2.8442   67.749   4.4940 5.697418 5.318442 
1 1 1   16   24    2 o   39.999   2.1116  717.093   69.689  712.509   84.145  727.103  124.351   39.893   2.3755   40.105   3.4919 -0.2125282 4.223269 
1 1 1   16   24    3 o   65.065   2.8077  1923.82  161.605  1926.35  239.083  1921.68  219.286   65.039   4.1399   65.091   3.7941 -0.5191803E-01 5.615488 
1 1 1   16   24    4 o   52.281   1.7871  1225.45   82.869  1300.95  117.907  1151.74  116.495   53.885   2.4643   50.677   2.5889 3.207958 3.574193 
1 1 1   16   24    5 o   33.600   2.2203  505.698   66.039  459.407   89.674  560.552   97.617   31.926   3.1632   35.274   3.1166 -3.347540 4.440678 
1 1 1   16   24    6 o   48.412   2.3778  1056.55  102.048  975.395  141.367  1144.85  147.462   46.459   3.4268   50.366   3.2973 -3.906872 4.755577 
1 1 1   16   24    7 f   34.794   1.6705  544.511   51.347  487.893   73.290  599.094   71.961   32.992   2.5018   36.597   2.2145 -3.604637 3.341067 
1 1 1   16   24    8 o   44.616   1.6213  892.889   63.986  915.378   87.441  866.963   93.883   45.240   2.1768   43.992   2.4034 1.248077 3.242642 
1 1 1   16   24    9 o   44.216   2.5784  881.133  100.327  927.868  153.984  846.658  132.252   45.177   3.8386   43.254   3.4434 1.923264 5.156727 
1 1 1   16   24   10 o   66.193   2.3527  1963.12  130.644  1926.42  159.770  2037.18  226.954   65.459   2.7488   66.927   3.8190 -1.468056 4.705383 
1 1 1   16   24   11 o   32.357   1.7602  470.582   50.458  486.766   69.839  452.908   72.981   32.953   2.3868   31.760   2.5879 1.193340 3.520496 
1 1 1   16   24   12 o   79.481   3.0544  2850.68  215.559  2850.68  215.559   0.0000   0.0000   79.481   3.0544  ?   ?       ?      ? 
1 1 1   16   24   13 o   54.536   2.3010  1391.88  103.906  1487.98  128.637  1211.45  176.252   57.550   2.5173   51.522   3.8526 6.028042 4.602085 
1 1 1   16   24   14 o   57.825   2.3211  1555.67  111.572  1640.61  138.013  1395.43  189.553   60.395   2.5735   55.255   3.8634 5.140625 4.642120 
1 1 1   16   24   15 o   28.947   1.8733  375.989   47.535  387.636   73.798  367.730   62.144   29.297   2.8368   28.597   2.4473 0.7001190 3.746617 
1 1 1   16   24   16 o   33.596   2.2214  513.584   65.812  515.877   88.218  510.706   98.826   33.729   2.9456   33.464   3.3259 0.2655983 4.442771 
1 1 1   16   24   17 o   37.203   1.9742  624.954   65.053  670.386   96.241  586.734   88.272   38.434   2.8200   35.972   2.7636 2.462349 3.948424 
1 1 1   16   24   18 o   19.704   2.1432  173.517   30.515  168.680   34.582  190.532   64.859   19.383   2.0093   20.025   3.7864 -0.6415710 4.286475 
1 1 1   16   24   19 o   31.552   1.9007  446.717   53.251  446.717   53.251   0.0000   0.0000   31.552   1.9007  ?   ?       ?      ? 
1 1 1   16   24   20 o   22.233   1.9430  248.575   32.352  178.579   57.602  280.830   39.103   19.435   3.4650   25.030   1.7594 -5.595316 3.886038 
1 1 1   16   24   21 o   9.7786   2.9571   6.7127   41.631   8.0321   78.674   6.1996   49.063   10.834   4.6253   8.7234   3.6855 2.110453 5.914114 
1 1 1   16   25    0 o   26.640   3.8608  337.610   85.745  337.610   85.745   0.0000   0.0000   26.640   3.8608   26.640   3.8608 -0.000000 0.000000 
1 1 1   16   25    1 o   35.638   1.9822  544.328   59.273  495.216   71.499  652.253  105.989   33.243   2.4222   38.032   3.1385 -4.789276 3.964494 
1 1 1   16   25    2 o   37.922   2.4054  654.294   80.140  618.774  120.461  682.498  107.340   36.935   3.6730   38.908   3.1070 -1.972614 4.810844 
1 1 1   16   25    3 o   41.143   1.7091  759.968   62.138  669.268   87.199  853.545   88.571   38.624   2.5426   43.662   2.2846 -5.038162 3.418152 
1 1 1   16   25    4 o   29.139   2.0148  395.648   49.642  330.084   79.583  437.407   63.513   27.024   3.3166   31.254   2.2886 -4.230257 4.029568 
1 1 1   16   25    5 o   44.702   2.1430  936.484   79.570  789.162  132.848  1018.90   99.366   41.716   3.5865   47.688   2.3466 -5.971718 4.285970 
1 1 1   16   25    6 o   32.950   1.9460  481.466   54.754  464.556   68.083  512.430   92.129   32.195   2.3816   33.706   3.0782 -1.511730 3.891981 
1 1 1   16   25    7 f   56.621   2.1471  1446.20  104.676  1448.39  132.857  1442.61  169.978   56.785   2.6349   56.457   3.3907 0.3277855 4.294136 
1 1 1   16   25    8 o   29.705   2.0856  388.613   52.442  369.105   64.314  427.317   90.589   28.676   2.5258   30.734   3.3195 -2.057262 4.171202 
1 1 1   16   25    9 o   44.201   1.9169  811.479   70.247  705.216   83.343  1072.17  130.540   39.656   2.3669   48.746   3.0159 -9.089607 3.833797 
1 1 1   16   25   10 o   50.230   4.0109  1154.17  178.892  1154.17  178.892   0.0000   0.0000   50.230   4.0109  ?   ?       ?      ? 
1 1 1   16   25   11 o   39.635   2.1374  703.683   75.222  703.683   75.222   0.0000   0.0000   39.635   2.1374  ?   ?       ?      ? 
1 1 1   16   25   12 o   45.663   2.1875  953.722   83.566  974.555  102.992  913.580  142.966   46.555   2.4914   44.770   3.5963 1.784840 4.374995 
1 1 1   16   25   13 o   46.844   2.0183  1006.76   81.684  1064.12  105.959  922.737  128.242   48.624   2.4542   45.063   3.2050 3.560616 4.036667 
1 1 1   16   25   14 o   21.322   2.4572  198.842   44.047  143.483   55.685  291.376   71.993   17.360   3.7241   25.284   3.2068 -7.924089 4.914490 
1 1 1   16   25   15 o   48.596   2.1987  1090.93   89.486  1121.74  110.659  1032.70  152.119   49.828   2.5011   47.364   3.6170 2.464073 4.397496 
1 1 1   16   25   16 o   25.010   2.0714  274.596   43.890  253.717   53.648  316.855   76.322   23.692   2.5501   26.328   3.2648 -2.635323 4.142705 
1 1 1   16   25   17 o   16.189   1.7803  124.112   23.390  108.142   39.001  133.082   29.231   15.157   3.0040   17.221   1.9116 -2.063265 3.560637 
1 1 1   16   25   18 o   63.515   2.5955  1883.02  131.751  1824.24  244.354  1907.12  156.439   62.232   4.4220   64.798   2.7189 -2.566143 5.191013 
1 1 1   16   25   19 f   24.246   1.6258  281.514   32.753  205.930   51.792  331.884   42.280   21.284   2.7405   27.209   1.7500 -5.924911 3.251612 
1 1 1   16   25   20 o   33.805   2.7947  544.280   80.773  489.719  128.892  579.562  103.650   32.122   4.5189   35.487   3.2893 -3.365238 5.589318 
1 1 1   16   26    0 o   21.093   2.2713  188.208   36.128  273.247   71.326  158.861   41.901   23.922   3.5981   18.264   2.7731 -0.000000 0.000000 
1 1 1   16   26    1 o   26.482   2.3416  313.073   54.466  385.804   81.950  255.525   72.897   29.223   3.1582   23.742   3.4579 5.481169 4.683106 
1 1 1   16   26    2 o   22.170   2.5816  220.800   50.822   0.0000   0.0000  220.800   50.822  ?   ?    22.170   2.5816      ?      ? 
1 1 1   16   26    3 o   47.633   2.0182  1018.62   79.798  1032.03  140.741  1012.27   96.875   47.741   3.3200   47.524   2.2957 0.2168694 4.036420 
1 1 1   16   26    4 o   7.4779   1.9056   20.118   12.955   20.082   14.107   20.311   32.731   6.7375   2.1165   8.2182   3.1696 -1.480743 3.811253 
1 1 1   16   26    5 o   26.502   1.6805  314.919   39.522  309.165   54.749  321.179   57.111   26.253   2.3486   26.752   2.4043 -0.4986362 3.361034 
1 1 1   16   26    6 o   34.749   1.9646  546.383   53.623  549.141   62.765  538.931  103.179   35.032   2.0177   34.466   3.3715 0.5665894 3.929124 
1 1 1   16   26    7 o   16.735   2.4046  129.901   27.889  130.242   30.929  128.420   64.500   17.058   2.0420   16.412   4.3542 0.6455688 4.809249 
1 1 1   16   26    8 o   26.508   2.2668  326.166   49.846  342.088   61.429  295.472   85.289   27.583   2.5081   25.433   3.7767 2.149923 4.533611 
1 1 1   16   26    9 o   29.828   2.4858  400.232   65.839  400.232   65.839   0.0000   0.0000   29.828   2.4858  ?   ?       ?      ? 
1 1 1   16   26   10 o   37.370   2.0153  625.875   66.872  625.875   66.872   0.0000   0.0000   37.370   2.0153  ?   ?       ?      ? 
1 1 1   16   26   11 o   31.626   2.7741  466.473   76.264  433.846  118.010  489.870   99.936   30.527   4.3536   32.725   3.4392 -2.197512 5.548138 
1 1 1   16   26   12 o   41.619   2.3257  789.248   85.250  769.816  113.009  814.908  129.864   41.096   3.0969   42.142   3.4704 -1.046589 4.651343 
1 1 1   16   26   13 o   15.912   2.7543  106.315   37.919   69.302   46.142  183.306   66.549   12.250   3.8244   19.574   3.9647 -7.324205 5.508626 
1 1 1   16   26   14 o   45.005   1.9936  864.878   73.680  785.134   87.131  1065.02  138.036   41.730   2.3515   48.280   3.2199 -6.549870 3.987149 
1 1 1   16   26   15 o   11.879   2.5536   71.176   29.718   87.125   33.858   17.657   62.022   13.592   2.8942   10.166   4.2080 3.426118 5.107213 
1 1 1   16   26   16 o   36.875   1.7860  611.546   58.279  561.582   78.689  672.253   86.737   35.220   2.5161   38.529   2.5353 -3.308819 3.571926 
1 1 1   16   26   17 o   24.910   2.1560  278.494   45.153  267.986   55.137  299.893   78.681   24.317   2.5536   25.503   3.4745 -1.186415 4.311965 
1 1 1   16   26   18 o   11.813   2.6118   60.396   26.425   57.734   29.726   70.424   57.696   11.050   2.9671   12.577   4.2990 -1.526567 5.223507 
1 1 1   16   27    1 o   41.082   2.1213  791.298   72.440  676.635  121.275  854.901   90.323   38.532   3.5446   43.632   2.3314 -5.099983 4.242548 
1 1 1   16   27    2 o   26.199   2.4738  308.713   57.548   0.0000   0.0000  308.713   57.548  ?   ?    26.199   2.4738      ?      ? 
1 1 1   16   27    3 o   39.522   2.2981  755.299   72.457  594.724  127.014  832.765   88.221   35.984   3.9752   43.060   2.3073 -7.075768 4.596292 
1 1 1   16   27    4 o   43.317   2.1522  856.598   77.854  869.365   95.607  831.470  134.134   43.956   2.4496   42.679   3.5395 1.276497 4.304449 
1 1 1   16   27    5 o   24.563   2.2486  278.022   45.254  284.618   54.799  263.877   80.249   25.142   2.4546   23.983   3.7683 1.159298 4.497265 
1 1 1   16   27    6 o   12.857   2.6710   80.749   32.111   92.721   38.240   52.118   59.135   14.015   3.1495   11.698   4.3149 2.317346 5.342098 
1 1 1   16   27    7 o   37.964   2.3798  655.118   79.926  583.417  108.925  738.755  117.643   35.703   3.4359   40.225   3.2937 -4.521751 4.759633 
1 1 1   16   27    8 o   32.304   2.5365  471.529   72.758  471.529   72.758   0.0000   0.0000   32.304   2.5365  ?   ?       ?      ? 
1 1 1   16   27    9 o   15.721   2.4117  100.830   26.272   92.743   28.770  141.438   64.465   14.350   2.2578   17.092   4.2622 -2.741590 4.823303 
1 1 1   16   27   10 o   37.571   2.2206  661.427   68.952  697.057   84.869  592.240  118.264   39.301   2.4320   35.840   3.7162 3.460941 4.441214 
1 1 1   16   27   11 o   14.595   2.9350  101.164   38.871  100.506   48.684  102.320   64.560   14.493   3.7533   14.696   4.5132 -0.2034483 5.869945 
1 1 1   16   27   12 o   20.410   4.2981  201.581   75.434   0.0000   0.0000  201.581   75.434  ?   ?    20.410   4.2981      ?      ? 
1 1 1   16   27   13 o   10.958   3.0577   32.687   45.815 -19.2491   76.846   61.326   57.065   9.8635   4.3822   12.053   4.2657 -2.189227 6.115494 
1 1 1   16   27   14 o   7.1949   1.9038   18.110   15.856   15.331   27.298   19.525   19.479   7.3603   2.8790   7.0295   2.4917 0.3307600 3.807506 
1 1 1   16   27   15 o   38.116   2.1630  696.619   63.057  733.038   73.843  598.547  121.176   40.354   2.0608   35.878   3.8037 4.476154 4.326049 
1 1 1   16   27   16 o   26.723   2.3651  344.904   50.245  369.531   60.496  290.136   90.218   28.576   2.3842   24.870   4.0854 3.706152 4.730154 
1 1 1   16   28    0 o   26.953   3.8180  347.307   86.086   0.0000   0.0000  347.307   86.086   26.953   3.8180   26.953   3.8180 -0.000000 0.000000 
1 1 1   16   28    1 o   44.031   3.4884  890.346  136.387  890.346  136.387   0.0000   0.0000   44.031   3.4884  ?   ?       ?      ? 
1 1 1   16   28    2 o   7.1793   1.6674   23.273   11.101   9.0992   26.338   26.335   12.241   6.8407   2.7767   7.5178   1.8470 -0.6771555 3.334884 
1 1 1   16   28    3 o   31.180   2.0683  418.011   54.522  369.100   66.114  521.985   96.395   28.561   2.6070   33.800   3.2118 -5.239515 4.136686 
1 1 1   16   28    4 o   40.504   3.5197  753.619  126.586   0.0000   0.0000  753.619  126.586  ?   ?    40.504   3.5197      ?      ? 
1 1 1   16   28    5 o   61.647   2.3742  1740.42  121.076  1741.21  146.926  1738.74  213.727   62.014   2.6682   61.280   3.9279 0.7344055 4.748427 
1 1 1   16   28    6 o   40.610   2.1380  741.531   77.094  741.531   77.094   0.0000   0.0000   40.610   2.1380  ?   ?       ?      ? 
1 1 1   16   28    7 o   11.264   2.7964   59.818   27.840   59.818   27.840   0.0000   0.0000   11.264   2.7964  ?   ?       ?      ? 
1 1 1   16   28    8 o   23.929   2.4062  290.333   38.434  307.784   43.443  227.486   82.443   26.193   1.8679   21.664   4.4351 4.529322 4.812368 
1 1 1   16   28    9 o   19.743   2.7439  185.329   45.909  189.109   58.687  179.367   73.697   20.308   3.2545   19.179   4.4185 1.129032 5.487723 
1 1 1   16   28   10 o   21.364   2.6695  214.226   48.272  212.176   61.880  217.411   77.154   21.513   3.2394   21.215   4.2439 0.2974911 5.338958 
1 1 1   16   28   11 o   31.067   1.6050  432.471   43.467  420.383   56.015  450.767   68.912   30.568   2.0637   31.566   2.4586 -0.9982338 3.209966 
1 1 1   16   28   12 o   7.6018   2.2330   10.546   23.314   23.148   25.747 -46.8479   54.947   7.8304   2.8534   7.3732   3.4356 0.4571915 4.465986 
1 1 1   16   28   13 o   37.011   2.3013  627.426   74.112  617.600   95.473  642.326  117.563   36.771   2.9241   37.251   3.5543 -0.4802971 4.602530 
1 1 1   16   29    0 o   25.704   2.9526  371.483   48.016  436.867   57.840  226.530   86.120   31.048   2.1207   20.361   5.5112 -0.000000 0.000000 
1 1 1   16   29    1 o   42.053   2.2251  829.472   77.159  869.310   94.642  750.510  133.243   43.849   2.4307   40.256   3.7276 3.593468 4.450118 
1 1 1   16   29    2 o   12.467   4.2207   69.173   55.608   69.173   55.608   0.0000   0.0000   12.467   4.2207  ?   ?       ?      ? 
1 1 1   16   29    3 o   13.216   2.8662   79.573   35.236   74.132   43.008   90.682   61.453   12.523   3.6463   13.909   4.4231 -1.386353 5.732340 
1 1 1   16   29    4 f   35.687   2.4691  576.151   78.241  576.151   78.241   0.0000   0.0000   35.687   2.4691  ?   ?       ?      ? 
1 1 1   16   29    5 o   35.061   3.7122  569.161  115.571  569.161  115.571   0.0000   0.0000   35.061   3.7122  ?   ?       ?      ? 
1 1 1   16   29    6 o   36.973   2.5878  632.546   84.879  627.465  122.370  637.256  117.832   36.795   3.7454   37.152   3.5719 -0.3567238 5.175600 
1 1 1   16   29    7 o   27.512   2.2436  342.713   51.553  334.857   62.746  359.033   90.436   27.173   2.6005   27.852   3.6568 -0.6790447 4.487203 
1 1 1   16   29    8 o   62.869   2.8009  1844.61  156.311  1833.89  218.138  1855.93  224.098   62.715   3.9172   63.023   4.0046 -0.3078766 5.601862 
1 1 1   16   29    9 o   22.876   2.5513  250.248   46.204  257.923   55.933  233.758   81.984   23.825   2.6439   21.928   4.3642 1.897539 5.102590 
1 1 1   16   29   10 o   29.977   1.9564  369.303   45.491  332.055   51.771  495.508   95.295   27.137   2.1485   32.818   3.2702 -5.681578 3.912828 
1 1 1   16   30    0 o   20.846   4.0486  217.610   66.822   0.0000   0.0000  217.610   66.822   20.846   4.0486   20.846   4.0486 -0.000000 0.000000 
1 1 1   16   30    1 o   51.900   2.6460  1252.43  121.899  1213.16  172.001  1292.07  172.783   51.049   3.7945   52.750   3.6888 -1.701183 5.292072 
1 1 1   16   30    2 o   34.037   2.5228  536.518   76.143  501.793  106.960  572.196  108.419   32.882   3.6634   35.192   3.4696 -2.309704 5.045646 
1 1 1   16   30    3 o   20.901   1.9554  196.462   36.290  196.462   36.290   0.0000   0.0000   20.901   1.9554  ?   ?       ?      ? 
1 1 1   17    0    1 o   27.030   1.9133  329.346   45.393  329.346   45.393   0.0000   0.0000   27.030   1.9133   27.030   1.9133 -0.000000 0.000000 
1 1 1   17    0    2 o   23.936   1.6469  258.045   34.624  258.045   34.624   0.0000   0.0000   23.936   1.6469   23.936   1.6469 -0.000000 0.000000 
1 1 1   17    0    3 o  171.874   7.5206 13272.06  1142.74 13272.06  1142.74   0.0000   0.0000  171.874   7.5206  171.874   7.5206 -0.000000 0.000000 
1 1 1   17    0    5 o  120.245   3.8576  6449.99  410.914  6449.99  410.914   0.0000   0.0000  120.245   3.8576  120.245   3.8576 -0.000000 0.000000 
1 1 1   17    0    6 o   68.092   2.5581  2068.71  154.169  2068.71  154.169   0.0000   0.0000   68.092   2.5581   68.092   2.5581 -0.000000 0.000000 
1 1 1   17    0    7 o   43.679   1.7972  836.661   65.584  797.417   80.020  916.967  114.469   42.206   2.1479   45.151   2.8821 -0.000000 0.000000 
1 1 1   17    0    8 f   56.846   3.3227  1451.04  166.405  1451.04  166.405   0.0000   0.0000   56.846   3.3227   56.846   3.3227 -0.000000 0.000000 
1 1 1   17    0    9 o  207.291   8.9773 19349.41  1645.33   0.0000   0.0000 19349.41  1645.33  207.291   8.9773  207.291   8.9773 -0.000000 0.000000 
1 1 1   17    0   10 o   61.484   3.4812  1696.73  188.660   0.0000   0.0000  1696.73  188.660   61.484   3.4812   61.484   3.4812 -0.000000 0.000000 
1 1 1   17    0   11 o   7.8261   2.4909   33.801   15.082   31.297   16.490   46.615   37.308   7.2114   2.7399   8.4407   4.1606 -0.000000 0.000000 
1 1 1   17    0   12 o  182.915   4.9534 15167.58  751.149 15458.02  919.980 14586.75  1300.98  185.946   5.5833  179.884   8.1837 -0.000000 0.000000 
1 1 1   17    0   13 o  119.159   3.8493  6337.38  406.315  6337.38  406.315   0.0000   0.0000  119.159   3.8493  119.159   3.8493 -0.000000 0.000000 
1 1 1   17    0   14 o   80.670   2.8760  2904.12  205.413  2904.12  205.413   0.0000   0.0000   80.670   2.8760   80.670   2.8760 -0.000000 0.000000 
1 1 1   17    0   15 o   18.191   1.4709  153.561   22.737  137.802   32.613  168.465   31.716   17.187   2.2427   19.195   1.9038 -0.000000 0.000000 
1 1 1   17    0   16 o   53.243   2.0541  1298.70   89.688  1349.58  109.836  1196.90  155.371   54.966   2.2591   51.519   3.4313 -0.000000 0.000000 
1 1 1   17    0   17 o   74.957   3.9190  2524.64  259.213  2524.64  259.213   0.0000   0.0000   74.957   3.9190   74.957   3.9190 -0.000000 0.000000 
1 1 1   17    0   18 o   47.125   3.1278  1001.46  129.558  1001.46  129.558   0.0000   0.0000   47.125   3.1278   47.125   3.1278 -0.000000 0.000000 
1 1 1   17    0   19 o  138.056   4.4411  8614.28  541.731  8435.93  767.757  8791.12  764.499  136.593   6.3615  139.519   6.1989 -0.000000 0.000000 
1 1 1   17    0   20 o  121.996   3.4395  6683.28  350.445  6657.93  429.827  6733.55  605.240  121.915   3.9802  122.077   5.6105 -0.000000 0.000000 
1 1 1   17    0   21 o   36.776   1.8217  586.346   55.486  541.752   66.977  683.902   99.064   34.692   2.1944   38.860   2.9084 -0.000000 0.000000 
1 1 1   17    0   22 o   82.240   4.2259  3050.41  306.730  3050.41  306.730   0.0000   0.0000   82.240   4.2259   82.240   4.2259 -0.000000 0.000000 
1 1 1   17    0   23 o  150.080   4.8934 10322.49  645.611  9196.85  913.922 11443.75  912.144  141.590   7.3138  158.569   6.5031 -0.000000 0.000000 
1 1 1   17    0   24 o   56.865   2.4833  1463.66  123.783  1312.52  174.028  1618.42  176.101   53.806   3.6821   59.924   3.3332 -0.000000 0.000000 
1 1 1   17    0   25 f   6.0543   2.3822   18.439   22.492   35.957   25.972 -34.1187   44.985   7.4141   3.4959   4.6944   3.2371 -0.000000 0.000000 
1 1 1   17    0   26 o   54.827   2.0219  1335.98   94.393  1293.50  118.035  1411.36  157.220   53.708   2.4872   55.947   3.1885 -0.000000 0.000000 
1 1 1   17    0   27 o   17.057   3.7965  147.796   50.243  147.796   50.243   0.0000   0.0000   17.057   3.7965   17.057   3.7965 -0.000000 0.000000 
1 1 1   17    0   28 o   99.313   2.8342  4416.26  249.470  4416.26  249.470   0.0000   0.0000   99.313   2.8342   99.313   2.8342 -0.000000 0.000000 
1 1 1   17    0   29 o   79.143   3.0755  2814.94  215.389  2814.94  215.389   0.0000   0.0000   79.143   3.0755   79.143   3.0755 -0.000000 0.000000 
1 1 1   17    0   30 f   61.264   2.2504  1657.65  117.205  1564.43  145.512  1829.85  197.766   58.963   2.7936   63.564   3.5288 -0.000000 0.000000 
1 1 1   17    0   31 o   6.3511   2.7427   4.9549   29.720 -16.8263   37.898   39.748   47.898   4.6747   3.1528   8.0275   4.4887 -0.000000 0.000000 
1 1 1   17    0   32 o   30.588   2.5538  432.477   66.046  481.361  103.373  398.759   85.853   32.005   3.7754   29.171   3.4401 -0.000000 0.000000 
1 1 1   17    0   33 o   39.637   2.1355  719.320   72.133  723.188   92.299  713.250  115.616   39.914   2.6305   39.359   3.3648 -0.000000 0.000000 
1 1 1   17    0   34 o   17.637   2.6019  187.111   30.159   98.965   51.504  233.108   37.206   12.651   4.8514   22.622   1.8822 -0.000000 0.000000 
1 1 1   17    0   35 o   61.703   2.7593  1748.67  149.588  1860.71  217.987  1648.95  205.650   63.591   3.8940   59.814   3.9104 -0.000000 0.000000 
1 1 1   17    1    0 o  159.774   4.9353 11396.31  698.656 11396.31  698.656   0.0000   0.0000  159.774   4.9353  159.774   4.9353 -0.000000 0.000000 
1 1 1   17    1    1 o   46.690   1.4885  969.336   61.663  926.650   87.296  1011.84   87.115   45.662   2.1530   47.717   2.0560 -2.055073 2.977050 
1 1 1   17    1    2 o   57.987   1.6452  1497.76   84.405  1649.45  119.649  1347.49  119.086   60.920   2.2119   55.055   2.4360 5.864094 3.290378 
1 1 1   17    1    3 o  103.027   3.3882  4724.63  309.961  4724.63  309.961   0.0000   0.0000  103.027   3.3882  ?   ?       ?      ? 
1 1 1   17    1    4 f   76.640   2.7279  2612.10  185.637   0.0000   0.0000  2612.10  185.637  ?   ?    76.640   2.7279      ?      ? 
1 1 1   17    1    5 o   42.935   1.4275  819.908   54.358  835.977   75.488  802.602   78.338   43.374   1.9600   42.497   2.0760 0.8769073 2.855098 
1 1 1   17    1    6 o  194.700   3.8035 16904.66  644.877 17140.50  1019.86 16747.55  832.414  195.706   5.8688  193.695   4.8399 2.010147 7.607079 
1 1 1   17    1    7 o  108.405   3.1675  5367.14  283.866  5609.62  347.980  4884.83  490.777  112.250   3.4913  104.560   5.2861 7.689804 6.334954 
1 1 1   17    1    8 o  170.150   4.7272 13323.97  663.014 13980.75  812.024 12010.44  1148.37  176.939   5.1684  163.362   7.9167 13.57774 9.454498 
1 1 1   17    1    9 o  114.424   3.7362  5868.17  377.578  6563.45  534.080  5173.42  533.873  121.264   4.9601  107.583   5.5887 13.68098 7.472317 
1 1 1   17    1   10 o  189.998   5.8626 16301.52  987.217 15176.28  1396.65 17425.12  1395.62  183.332   8.5795  196.664   7.9921 -13.33202 11.72524 
1 1 1   17    1   11 o   93.340   2.6876  3824.77  211.259  4061.81  366.545  3706.86  258.516   95.423   4.3260   91.257   3.1903 4.166367 5.375187 
1 1 1   17    1   12 o   59.796   1.5934  1625.98   81.560  1439.46  129.907  1747.34  104.786   56.888   2.5717   62.704   1.8820 -5.815880 3.186794 
1 1 1   17    1   13 o  113.768   3.0154  5771.16  263.478  5790.03  527.841  5764.90  304.069  113.739   5.2265  113.798   3.0092 -0.5951691E-01 6.030877 
1 1 1   17    1   14 o  103.239   2.1929  4722.88  197.266  4870.50  312.664  4625.25  254.259  104.543   3.3682  101.935   2.8091 2.607925 4.385885 
1 1 1   17    1   15 o   84.554   1.9221  3200.81  141.099  3272.60  182.526  3094.20  222.426   85.764   2.3968   83.343   3.0056 2.421181 3.844259 
1 1 1   17    1   16 o  115.505   3.2260  6181.97  281.512  6384.53  325.370  5578.85  561.437  119.679   3.0618  111.331   5.6793 8.347412 6.452095 
1 1 1   17    1   17 o   62.811   2.1655  1775.67  113.952  1808.56  140.380  1712.13  195.117   63.723   2.4810   61.898   3.5500 1.825027 4.331057 
1 1 1   17    1   18 o   82.523   2.9349  3051.40  215.049  3051.45  305.241  3051.34  303.021   82.521   4.1657   82.525   4.1353 -0.3974915E-02 5.869735 
1 1 1   17    1   19 o  120.551   3.2583  6609.45  300.442  6685.78  347.327  6382.59  598.789  122.341   3.1973  118.760   5.6783 3.581619 6.516571 
1 1 1   17    1   20 o   23.896   1.3298  257.604   27.188  240.766   44.097  267.930   34.532   23.248   2.1361   24.543   1.5846 -1.294899 2.659685 
1 1 1   17    1   21 o   84.129   1.9273  3141.27  141.266  3263.77  224.292  3060.72  181.871   85.435   2.9566   82.823   2.4730 2.611839 3.854533 
1 1 1   17    1   22 o  109.452   3.7048  5462.89  358.644  6018.44  507.871  4910.26  506.531  115.149   4.9671  103.754   5.4981 11.39540 7.409585 
1 1 1   17    1   23 o   90.483   3.3317  3767.96  260.722  4750.76  369.848  2797.09  367.595  102.636   4.0582   78.331   5.2851 24.30510 6.663435 
1 1 1   17    1   24 o   74.043   1.8361  2460.72  117.393  2412.53  188.500  2491.25  150.042   73.384   2.8928   74.702   2.2620 -1.318130 3.672238 
1 1 1   17    1   25 o  113.523   3.1018  5805.83  269.727  5927.17  543.224  5766.13  310.738  113.694   5.3809  113.353   3.0873 0.3409042 6.203689 
1 1 1   17    1   26 o   65.080   2.2878  1906.42  123.634  1895.57  216.949  1911.64  150.456   64.801   3.7704   65.360   2.5925 -0.5588913 4.575698 
1 1 1   17    1   27 o   23.988   1.5098  260.520   30.928  244.151   50.408  270.403   39.167   23.353   2.4309   24.623   1.7914 -1.270178 3.019696 
1 1 1   17    1   28 o   52.480   1.5813  1228.58   72.394  1250.63  113.965  1213.67   93.736   52.838   2.4291   52.122   2.0254 0.7159500 3.162657 
1 1 1   17    1   29 o   21.215   2.2974  224.513   28.549  182.619   73.455  231.968   30.986   19.617   4.3327   22.814   1.5296 -3.196831 4.594726 
1 1 1   17    1   30 o   55.731   1.5385  1387.66   71.454  1398.91  125.017  1382.20   87.079   55.819   2.5223   55.643   1.7624 0.1751785 3.077080 
1 1 1   17    1   31 o   40.228   1.3177  717.597   45.273  745.125   75.756  702.303   56.466   40.787   2.0918   39.669   1.6031 1.117241 2.635392 
1 1 1   17    1   32 f   21.856   1.7735  224.713   32.876  261.199   43.135  174.146   50.782   24.126   2.0135   19.585   2.9201 4.540869 3.546985 
1 1 1   17    1   33 o   28.790   1.5703  369.729   39.543  392.010   62.225  354.636   51.214   29.482   2.3769   28.097   2.0528 1.384991 3.140646 
1 1 1   17    1   34 o   17.561   2.1119  143.208   32.078  130.466   45.716  155.567   45.024   16.618   3.2144   18.504   2.7402 -1.886290 4.223892 
1 1 1   17    1   35 o   38.861   1.6037  681.975   54.959  680.701   73.545  683.586   82.705   38.859   2.1315   38.863   2.3967 -0.4577637E-02 3.207374 
1 1 1   17    2    0 o  136.533   4.2967  8317.62  519.733  8317.62  519.733   0.0000   0.0000  136.533   4.2967  136.533   4.2967 -0.000000 0.000000 
1 1 1   17    2    1 o  205.486   4.4050 18908.17  803.708 18725.78  1136.77 19090.46  1136.47  204.486   6.2607  206.486   6.1984 -1.999207 8.810030 
1 1 1   17    2    2 o  146.409   3.2217  9561.75  418.767  9754.24  592.216  9369.24  592.236  147.890   4.5098  144.929   4.6021 2.961456 6.443400 
1 1 1   17    2    3 o   85.126   2.5820  3259.29  182.937  3132.48  317.115  3322.54  223.960   83.827   4.2604   86.426   2.9184 -2.598656 5.164083 
1 1 1   17    2    4 o   35.398   1.3871  556.814   43.595  550.641   61.695  562.971   61.612   35.202   1.9738   35.594   1.9494 -0.3923111 2.774153 
1 1 1   17    2    5 o   58.792   2.1148  1583.94  102.134  1411.93  177.670  1668.85  124.820   56.311   3.5533   61.273   2.2942 -4.961411 4.229589 
1 1 1   17    2    6 o   82.320   2.9054  3035.40  210.543  3508.00  298.733  2568.96  296.782   88.742   3.7911   75.897   4.4038 12.84477 5.810845 
1 1 1   17    2    7 o  117.011   2.6582  6098.08  276.190  6103.42  391.074  6092.76  390.111  117.062   3.7623  116.961   3.7563 0.1016693 5.316492 
1 1 1   17    2    8 o  113.082   3.2466  5793.51  304.909  5970.08  373.727  5442.01  527.298  115.796   3.6348  110.368   5.3805 5.427170 6.493204 
1 1 1   17    2    9 o   89.289   2.6793  3579.82  199.124  3466.11  345.795  3636.23  243.559   88.170   4.4169   90.409   3.0339 -2.239334 5.358510 
1 1 1   17    2   10 o  146.583   3.7983  9317.19  471.712 10552.19  818.294  8702.55  577.281  153.517   6.0030  139.649   4.6555 13.86758 7.596676 
1 1 1   17    2   11 o   59.796   1.6936  1592.29   89.770  1501.40  127.831  1680.72  126.096   58.107   2.4776   61.485   2.3096 -3.378628 3.387143 
1 1 1   17    2   12 o   40.626   1.6609  737.937   57.990  717.539   94.080  750.436   73.644   40.162   2.6381   41.089   2.0185 -0.9270134 3.321713 
1 1 1   17    2   13 o  153.242   3.3722 10497.64  458.800 10712.66  649.857 10283.96  647.830  154.816   4.7274  151.668   4.8104 3.147293 6.744467 
1 1 1   17    2   14 o  194.111   4.2107 16936.73  725.328 16294.32  1026.79 17576.58  1024.75  190.389   6.0737  197.833   5.8335 -7.444092 8.421411 
1 1 1   17    2   15 o   79.585   2.4231  2786.27  162.012  2941.50  282.109  2709.88  197.901   81.164   3.9144   78.007   2.8571 3.156754 4.846233 
1 1 1   17    2   16 o  179.544   4.7053 14330.25  713.212 13768.35  874.150 15449.08  1233.50  174.869   5.6297  184.218   7.5409 -9.348587 9.410553 
1 1 1   17    2   17 o  106.482   3.5942  5119.59  338.282  4594.04  480.711  5635.16  476.129  100.969   5.3618  111.994   4.7879 -11.02500 7.188377 
1 1 1   17    2   19 o   54.276   1.6459  1314.41   79.187  1251.27  113.345  1374.62  110.678   52.994   2.4088   55.558   2.2435 -2.563950 3.291744 
1 1 1   17    2   20 o   10.658   1.5300   47.879   10.627   57.384   27.408   46.198   11.529   11.121   2.7824   10.195   1.2736 0.9260550 3.060066 
1 1 1   17    2   21 o   56.578   2.3682  1427.79  118.974   0.0000   0.0000  1427.79  118.974  ?   ?    56.578   2.3682      ?      ? 
1 1 1   17    2   22 o   15.623   2.1873   96.955   25.565  148.279   54.666   82.588   28.923   17.863   3.5712   13.384   2.5264 4.479896 4.374517 
1 1 1   17    2   23 o   90.549   2.2410  3675.08  180.169  3729.34  256.363  3622.14  253.260   91.210   3.1654   89.888   3.1731 1.322586 4.481965 
1 1 1   17    2   24 o   66.237   2.2029  1988.44  110.664  1929.36  223.689  2007.58  127.339   65.396   3.8522   67.078   2.1379 -1.682358 4.405703 
1 1 1   17    2   25 o   23.246   1.4605  256.905   24.524  213.828   50.974  269.878   27.974   21.860   2.6262   24.632   1.2790 -2.772360 2.921039 
1 1 1   17    2   26 o   42.215   1.4228  781.107   51.445  846.760   86.309  744.927   64.071   43.544   2.2322   40.887   1.7648 2.657280 2.845596 
1 1 1   17    2   27 o   19.845   1.1690  167.218   18.437  194.302   36.231  157.753   21.418   20.863   1.9558   18.828   1.2811 2.035048 2.338010 
1 1 1   17    2   28 o   31.890   1.5339  451.573   43.064  478.146   66.071  431.947   56.782   32.689   2.2763   31.092   2.0567 1.596983 3.067858 
1 1 1   17    2   29 o   40.177   1.7321  723.980   61.736  762.898   87.666  685.693   86.953   41.257   2.3930   39.096   2.5047 2.160870 3.464131 
1 1 1   17    2   30 o   60.429   1.4327  1622.83   75.986  1699.71  117.833  1568.10   99.419   61.618   2.1537   59.240   1.8900 2.377300 2.865385 
1 1 1   17    2   31 o   46.303   1.4630  913.638   56.879  1103.36  101.696  827.271   68.615   49.582   2.3099   43.025   1.7960 6.557037 2.926019 
1 1 1   17    2   32 f   15.743   1.8653  106.392   22.946  131.851   44.737   97.303   26.729   16.764   3.1202   14.722   2.0448 2.042630 3.730525 
1 1 1   17    2   33 o   48.428   1.5716  1011.17   65.824  1259.82  109.357  869.901   82.429   52.867   2.3296   43.990   2.1103 8.877068 3.143291 
1 1 1   17    2   34 o   54.400   1.7142  1352.47   81.279  1427.20  107.138  1251.14  124.753   56.297   2.1433   52.504   2.6759 3.793163 3.428442 
1 1 1   17    2   35 o   19.966   1.3232  180.084   23.311  191.285   31.914  167.274   34.130   20.651   1.7404   19.281   1.9935 1.370077 2.646370 
1 1 1   17    3    0 o  174.301   4.6452 13592.83  675.392 13557.95  827.070 13662.65  1170.13  174.227   5.3576  174.376   7.5900 -0.000000 0.000000 
1 1 1   17    3    1 o   75.145   2.2664  2558.25  129.663  2424.04  259.468  2602.92  149.694   73.762   3.9616   76.527   2.2029 -2.765884 4.532886 
1 1 1   17    3    2 o  302.093   7.9817 41749.02  2013.30 41449.55  3487.34 41898.73  2465.71  299.820   13.099  304.366   9.1235 -4.545837 15.96342 
1 1 1   17    3    3 o   40.589   1.4552  738.234   51.847  612.921   73.567  861.901   73.082   37.135   2.2311   44.043   1.8687 -6.908562 2.910317 
1 1 1   17    3    4 o  158.739   3.4700 11252.05  488.942 10925.95  691.735 11577.66  691.202  156.427   4.9801  161.052   4.8334 -4.624329 6.940016 
1 1 1   17    3    5 o  166.556   5.1743 12485.88  763.704 11591.14  1080.55 13378.92  1079.53  160.511   7.5815  172.601   7.0438 -12.09038 10.34864 
1 1 1   17    3    6 o   88.497   2.7139  3572.45  198.758  3735.25  243.878  3250.43  343.000   91.630   2.9974   85.364   4.5252 6.265373 5.427862 
1 1 1   17    3    7 o  294.766   8.0120 40480.39  1950.93 42074.39  2389.96 37296.98  3377.48  305.241   8.8178  284.289   13.380 20.95203 16.02408 
1 1 1   17    3    8 o   56.370   1.9768  1398.66   94.198  1367.03  115.954  1460.07  161.538   55.456   2.3548   57.285   3.1758 -1.828182 3.953561 
1 1 1   17    3    9 o   87.924   2.5559  3376.90  189.264  3646.00  329.516  3244.42  231.206   90.451   4.1028   85.396   3.0491 5.054657 5.111739 
1 1 1   17    3   10 o  235.631   5.6553 24510.32  1032.65 26118.26  2067.75 23976.03  1191.93  239.818   9.7103  231.444   5.7999 8.374161 11.31052 
1 1 1   17    3   11 o   94.640   2.4335  3783.36  180.390  4429.60  363.467  3572.16  207.787   99.662   4.1072   89.618   2.6112 10.04468 4.866995 
1 1 1   17    3   12 o   70.903   1.6733  2206.14  103.433  2385.66  165.179  2090.34  132.661   73.236   2.5401   68.570   2.1788 4.665916 3.346531 
1 1 1   17    3   13 o   8.9191   1.6363   36.756   13.084   34.340   18.851   39.002   18.174   8.6548   2.3792   9.1835   2.2471 -0.5287228 3.272601 
1 1 1   17    3   14 o   31.649   1.7011  454.218   37.932  431.486   84.588  459.939   42.439   31.124   3.0608   32.174   1.4855 -1.049974 3.402203 
1 1 1   17    3   15 o   98.719   2.9280  4389.40  239.752  4257.83  419.159  4453.38  292.286   97.492   4.8420   99.946   3.2935 -2.453697 5.855946 
1 1 1   17    3   16 o   86.525   2.6332  3317.68  192.441  3435.93  329.856  3256.67  236.944   87.601   4.2406   85.450   3.1228 2.151016 5.266409 
1 1 1   17    3   17 o   68.031   2.4023  2146.66  132.527  1864.12  233.931  2280.20  160.824   64.517   4.0835   71.545   2.5315 -7.028542 4.804526 
1 1 1   17    3   18 o  118.481   5.4626  6334.07  574.691   0.0000   0.0000  6334.07  574.691  ?   ?   118.481   5.4626      ?      ? 
1 1 1   17    3   19 o   10.609   1.7971   51.350   15.853   53.677   28.194   50.274   19.171   10.782   2.8873   10.436   2.1406 0.3460293 3.594198 
1 1 1   17    3   20 o   59.628   1.6009  1599.72   82.240  1519.85  131.722  1650.74  105.280   58.367   2.5416   60.889   1.9472 -2.522308 3.201792 
1 1 1   17    3   21 o   15.418   1.1660   95.639   15.086  140.197   27.378   76.209   18.079   17.747   1.7373   13.088   1.5556 4.659245 2.332017 
1 1 1   17    3   22 o  145.440   4.0984  9732.60  496.100  9528.46  861.209  9833.98  606.914  143.506   6.7585  147.374   4.6379 -3.867416 8.196821 
1 1 1   17    3   23 o   85.960   3.0304  3310.17  231.303   0.0000   0.0000  3310.17  231.303  ?   ?    85.960   3.0304      ?      ? 
1 1 1   17    3   24 o   50.580   1.5108  1139.77   65.958  1148.85  106.801  1134.17   83.862   50.714   2.3717   50.447   1.8722 0.2669449 3.021611 
1 1 1   17    3   25 o   55.882   2.4740  1400.98  122.347  1573.04  178.568  1248.74  167.967   59.125   3.4013   52.638   3.5937 6.486965 4.948049 
1 1 1   17    3   26 o   66.231   1.7012  1952.34   98.254  2006.32  155.198  1916.23  126.931   66.952   2.6106   65.511   2.1821 1.440605 3.402446 
1 1 1   17    3   27 o   50.751   1.9011  1116.31   67.333  1220.38  157.122  1092.89   74.523   51.991   3.4035   49.511   1.6951 2.480217 3.802233 
1 1 1   17    3   28 o   21.971   1.5218  222.770   26.972  233.602   32.479  198.699   48.417   22.894   1.5977   21.048   2.5906 1.845856 3.043691 
1 1 1   17    3   29 o   83.440   2.4061  3028.00  143.162  3362.78  325.314  2947.59  159.429   85.731   4.2735   81.149   2.2126 4.581406 4.812289 
1 1 1   17    3   30 o   28.591   1.2707  350.177   31.533  441.009   51.687  296.328   39.797   31.418   1.8527   25.764   1.7396 5.654692 2.541443 
1 1 1   17    3   31 o   71.450   2.0388  2303.34  129.268  2390.06  186.813  2223.66  179.060   72.735   2.8925   70.165   2.8740 2.569962 4.077600 
1 1 1   17    3   32 o   43.533   1.9556  883.261   65.371  909.626   76.140  809.335  127.497   45.040   1.9039   42.026   3.4166 3.014122 3.911278 
1 1 1   17    3   33 o   5.9986   1.8664   1.5567   14.725   5.9604   15.787 -27.9094   40.838   5.3643   2.1594   6.6329   3.0447 -1.268617 3.732725 
1 1 1   17    3   34 o   17.561   2.3413  133.542   26.978  128.232   29.426  161.531   67.560   16.894   1.9616   18.229   4.2518 -1.335503 4.682535 
1 1 1   17    4    0 o  106.637   3.0628  5107.73  271.598  5154.36  332.754  5014.66  470.096  107.504   3.4943  105.770   5.0313 -0.000000 0.000000 
1 1 1   17    4    1 o   87.873   1.9386  3426.46  148.325  3395.76  191.398  3472.61  234.687   87.396   2.4664   88.350   2.9915 -0.9545517 3.877169 
1 1 1   17    4    2 o   14.809   1.1278   92.475   14.429   76.181   18.057  121.261   24.000   13.096   1.5528   16.521   1.6360 -3.425877 2.255617 
1 1 1   17    4    3 o  214.877   4.6091 20713.55  878.588 19698.68  1242.79 21727.50  1242.23  209.560   6.6789  220.194   6.3535 -10.63428 9.218159 
1 1 1   17    4    4 o  184.999   4.8661 15264.30  755.707 15064.89  925.703 15662.74  1308.48  183.520   5.6807  186.478   7.9023 -2.958389 9.732284 
1 1 1   17    4    5 o  170.502   4.5655 13062.00  650.990 13126.30  797.907 12933.99  1125.82  171.406   5.2425  169.597   7.4760 1.809143 9.130927 
1 1 1   17    4    6 o   78.541   2.7957  2748.22  194.906  2845.39  276.917  2652.84  274.377   79.921   3.9022   77.162   4.0046 2.758461 5.591388 
1 1 1   17    4    7 o   74.552   3.8506  2475.49  254.900  2475.49  254.900   0.0000   0.0000   74.552   3.8506  ?   ?       ?      ? 
1 1 1   17    4    8 o  198.736   4.2722 17682.61  753.346 18492.47  1066.61 16876.42  1064.18  203.313   5.9082  194.159   6.1727 9.154221 8.544491 
1 1 1   17    4    9 o   74.050   2.2699  2380.81  141.688  2627.25  247.347  2260.46  172.859   76.808   3.6267   71.292   2.7306 5.515732 4.539785 
1 1 1   17    4   10 o  166.326   4.1699 12336.52  615.850   0.0000   0.0000 12336.52  615.850  ?   ?   166.326   4.1699      ?      ? 
1 1 1   17    4   11 o   94.268   2.7522  3934.41  216.660  4042.61  379.443  3882.07  263.913   95.158   4.4907   93.379   3.1829 1.779785 5.504322 
1 1 1   17    4   12 f   60.680   2.2153  1694.64  109.215  1498.31  193.292  1786.71  132.370   57.973   3.7550   63.387   2.3518 -5.413662 4.430667 
1 1 1   17    4   13 o   44.290   1.8667  907.043   60.620  812.241  126.078  935.551   69.137   42.696   3.3255   45.883   1.6970 -3.186813 3.733469 
1 1 1   17    4   14 o   64.191   2.4752  1833.43  141.079   0.0000   0.0000  1833.43  141.079  ?   ?    64.191   2.4752      ?      ? 
1 1 1   17    4   15 o   13.858   2.0051   88.989   16.399   83.791   46.798   89.717   17.509   13.507   3.7624   14.210   1.3876 -0.7033443 4.010147 
1 1 1   17    4   16 o  138.641   3.5633  8587.73  438.660   0.0000   0.0000  8587.73  438.660  ?   ?   138.641   3.5633      ?      ? 
1 1 1   17    4   17 o   37.372   2.0991  620.617   69.062  740.991  101.056  515.132   94.600   40.770   2.7915   33.975   3.1358 6.794842 4.198290 
1 1 1   17    4   18 o   54.272   2.2814  1311.50  109.939   0.0000   0.0000  1311.50  109.939  ?   ?    54.272   2.2814      ?      ? 
1 1 1   17    4   19 o   52.500   2.0544  1301.58   77.982  1108.38  162.902  1359.02   88.821   49.735   3.6887   55.265   1.8100 -5.530045 4.108887 
1 1 1   17    4   20 o  104.328   2.9072  4910.90  230.375  4865.08  466.936  4925.64  264.855  103.653   5.0733  105.003   2.8407 -1.349586 5.814426 
1 1 1   17    4   21 o   5.9532   1.5395   10.171   11.774  -6.2811   18.166   22.088   15.461   4.8302   2.1390   7.0762   2.2146 -2.245925 3.078920 
1 1 1   17    4   22 o  112.531   3.7677  5771.09  376.418  5906.58  534.130  5637.40  530.559  113.868   5.2827  111.194   5.3736 2.673958 7.535452 
1 1 1   17    4   23 o   78.730   3.0234  2829.35  209.016  2400.94  299.813  3234.47  291.547   72.749   4.6413   84.712   3.8760 -11.96315 6.046896 
1 1 1   17    4   24 o  111.465   3.7811  5685.23  374.043  5943.21  534.657  5437.92  523.474  113.980   5.2827  108.949   5.4111 5.031868 7.562261 
1 1 1   17    4   25 o   58.620   1.7768  1542.62   92.126  1450.27  133.616  1626.30  127.192   56.918   2.6438   60.321   2.3747 -3.403313 3.553671 
1 1 1   17    4   26 o   84.623   1.9089  3178.62  133.839  3289.64  238.265  3127.44  161.774   85.561   3.1362   83.686   2.1771 1.875549 3.817739 
1 1 1   17    4   27 o   48.126   1.4837  1024.66   62.815  1108.65   96.973  963.938   82.452   49.794   2.1933   46.459   1.9987 3.335407 2.967349 
1 1 1   17    4   28 o   50.441   1.5715  1150.90   69.269  1224.37   92.056  1055.00  105.171   52.357   1.9801   48.525   2.4409 3.831589 3.143063 
1 1 1   17    4   29 o   35.549   2.0432  552.513   61.070  619.901  107.454  520.361   74.223   37.035   3.2675   34.063   2.4540 2.972149 4.086394 
1 1 1   17    4   30 o   46.458   1.5017  966.137   61.761  963.394   84.074  969.352   91.024   46.401   2.0406   46.514   2.2039 -0.1131554 3.003483 
1 1 1   17    4   31 o   89.916   2.3352  3673.82  186.363  3726.58  268.174  3624.56  259.172   90.518   3.3365   89.314   3.2680 1.204315 4.670384 
1 1 1   17    4   32 o   39.079   1.9156  695.875   60.436  701.625   72.062  682.240  110.963   39.520   2.0535   38.637   3.2344 0.8830643 3.831193 
1 1 1   17    4   33 f   40.837   2.0161  785.505   65.275  824.046   77.831  694.115  119.851   42.819   2.0471   38.855   3.4738 3.963467 4.032119 
1 1 1   17    4   34 o   11.498   1.5953   61.645   15.702   65.740   22.287   57.609   22.127   11.899   2.1901   11.098   2.3202 0.8010063 3.190594 
1 1 1   17    5    0 o  165.724   5.1581 12339.58  755.635 12214.18  1070.41 12464.14  1066.86  164.866   7.3451  166.581   7.2438 -0.000000 0.000000 
1 1 1   17    5    1 o  115.900   2.3884  5940.57  241.451  6183.55  382.188  5779.18  311.483  117.834   3.6528  113.967   3.0780 3.866898 4.776715 
1 1 1   17    5    2 f  120.911   2.4786  6475.30  261.415  6333.96  337.629  6686.86  413.072  119.302   3.1872  122.520   3.7969 -3.218040 4.957292 
1 1 1   17    5    3 o  248.437   6.6018 28115.07  1366.52 27469.33  2369.21 28436.98  1672.81  245.414   10.872  251.459   7.4919 -6.045578 13.20361 
1 1 1   17    5    4 o   73.010   1.8958  2371.73  122.732  2527.84  174.278  2218.14  172.868   75.399   2.6031   70.622   2.7567 4.776253 3.791513 
1 1 1   17    5    5 f  225.121   5.8928 22742.38  1112.94 22531.57  1363.98 23162.31  1925.07  224.118   6.8540  226.125   9.5877 -2.006989 11.78565 
1 1 1   17    5    6 o  244.780   10.564 27242.68  2296.05 27242.68  2296.05   0.0000   0.0000  244.780   10.564  ?   ?       ?      ? 
1 1 1   17    5    7 o  121.746   3.8958  6602.36  421.149   0.0000   0.0000  6602.36  421.149  ?   ?   121.746   3.8958      ?      ? 
1 1 1   17    5    8 o  195.518   5.3274 17464.68  862.844 16412.44  1497.86 17987.26  1055.58  190.562   8.8522  200.474   5.9299 -9.912338 10.65480 
1 1 1   17    5    9 o   93.248   3.1565  3869.92  261.351   0.0000   0.0000  3869.92  261.351  ?   ?    93.248   3.1565      ?      ? 
1 1 1   17    5   10 o   38.175   1.5031  647.418   50.953   0.0000   0.0000  647.418   50.953  ?   ?    38.175   1.5031      ?      ? 
1 1 1   17    5   11 o   35.068   1.7960  571.969   44.332  506.293   97.151  589.240   49.821   33.718   3.2449   36.418   1.5407 -2.699951 3.592039 
1 1 1   17    5   12 o   50.104   1.8735  1074.74   78.324  1239.33  140.824  1001.02   94.246   52.761   3.0059   47.447   2.2370 5.314018 3.746962 
1 1 1   17    5   13 o  119.977   3.3049  6591.44  298.899  6146.96  603.583  6735.86  344.046  116.989   5.8104  122.964   3.1510 -5.975143 6.609832 
1 1 1   17    5   14 o   74.256   2.3166  2399.66  144.105  2632.12  254.488  2289.94  174.835   76.796   3.7320   71.717   2.7455 5.079666 4.633118 
1 1 1   17    5   15 o   80.482   2.8531  2886.10  203.890   0.0000   0.0000  2886.10  203.890  ?   ?    80.482   2.8531      ?      ? 
1 1 1   17    5   16 o   54.877   2.1056  1367.82   94.049  1280.45  168.601  1407.29  113.317   53.529   3.5472   56.226   2.2697 -2.696693 4.211212 
1 1 1   17    5   17 o   76.923   2.8352  2650.83  193.491  2619.03  278.405  2680.53  269.107   76.462   4.1006   77.385   3.9164 -0.9228210 5.670349 
1 1 1   17    5   18 o  166.874   4.3141 12651.54  549.130 12600.12  1105.75 12668.37  632.659  165.719   7.5144  168.029   4.2403 -2.309784 8.628285 
1 1 1   17    5   19 o   59.645   2.3332  1680.07  110.891  1381.74  198.246  1815.92  133.777   55.463   4.0254   63.826   2.3605 -8.362633 4.666477 
1 1 1   17    5   20 o   83.189   2.9448  3093.79  217.522   0.0000   0.0000  3093.79  217.522  ?   ?    83.189   2.9448      ?      ? 
1 1 1   17    5   21 f   48.409   3.1254  1049.49  134.344   0.0000   0.0000  1049.49  134.344  ?   ?    48.409   3.1254      ?      ? 
1 1 1   17    5   22 o   26.906   1.9335  319.264   44.541  307.662   55.560  340.133   74.515   26.254   2.3833   27.558   3.0452 -1.304174 3.866929 
1 1 1   17    5   23 o   52.597   2.1873  1284.31   92.710  1132.56  166.063  1353.03  111.747   50.141   3.7299   55.053   2.2860 -4.912472 4.374671 
1 1 1   17    5   24 o   33.918   2.0377  516.429   54.441  513.216  104.602  517.622   63.757   33.774   3.4879   34.062   2.1080 -0.2877388 4.075453 
1 1 1   17    5   25 o   57.733   1.9999  1458.01   79.522  1551.73  187.585  1437.48   87.802   58.667   3.6010   56.799   1.7409 1.868172 3.999720 
1 1 1   17    5   26 o   71.125   2.4005  2315.95  127.458  2211.36  262.188  2348.32  145.852   69.765   4.2325   72.486   2.2661 -2.720856 4.800913 
1 1 1   17    5   27 o   30.140   2.4463  416.225   64.413  369.371   96.582  453.760   86.447   28.534   3.8120   31.746   3.0668 -3.212029 4.892507 
1 1 1   17    5   28 o   38.088   1.6617  653.279   55.824  609.781   82.068  690.739   76.158   36.879   2.5062   39.297   2.1826 -2.418224 3.323323 
1 1 1   17    5   29 o   9.9579   2.3576   41.779   25.422   22.649   38.461   56.622   33.878   8.8274   3.4271   11.088   3.2384 -2.260936 4.715108 
1 1 1   17    5   30 o   35.907   2.3862  656.263   59.891  466.436  123.377  714.784   68.503   31.832   4.3650   39.981   1.9296 -8.148712 4.772480 
1 1 1   17    5   31 o   32.155   2.1588  467.223   55.142  472.941  104.807  465.034   64.841   32.138   3.6728   32.172   2.2698 -0.3422928E-01 4.317545 
1 1 1   17    5   32 o   39.043   2.1420  707.702   72.032  761.100   93.594  630.118  112.816   41.023   2.5694   37.063   3.4280 3.960308 4.284077 
1 1 1   17    5   33 o   53.240   2.2102  1274.08  102.446  1191.05  130.816  1405.75  164.741   51.152   2.8802   55.329   3.3533 -4.177017 4.420376 
1 1 1   17    5   34 o   6.8744   2.1620 -10.6536   24.925  -8.7430   43.675 -11.5764   30.354   7.6218   3.3483   6.1270   2.7360 1.494778 4.323999 
1 1 1   17    6    0 o   37.935   2.0901  648.130   69.060  740.279  101.190  567.789   94.485   40.519   2.8447   35.351   3.0630 -0.000000 0.000000 
1 1 1   17    6    1 o   78.681   1.8477  2787.36  125.537  2594.57  198.682  2915.48  161.964   76.372   2.9298   80.989   2.2522 -4.617645 3.695432 
1 1 1   17    6    2 o  172.414   3.0525 13253.57  467.291 13099.09  661.093 13407.82  660.605  171.405   4.3436  173.422   4.2899 -2.017120 6.104979 
1 1 1   17    6    3 o  123.100   3.1888  6696.93  302.436  6635.94  348.877  6881.37  606.687  122.117   3.2174  124.082   5.5064 -1.964912 6.377506 
1 1 1   17    6    4 o  166.394   3.2662 12252.52  474.521 11842.25  612.750 12867.21  750.016  163.003   4.2335  169.785   4.9749 -6.782288 6.532415 
1 1 1   17    6    5 o   46.978   1.9824  1029.76   76.215  1124.08   93.973  848.457  130.281   50.294   2.1043   43.663   3.3604 6.631287 3.964854 
1 1 1   17    6    6 o  260.883   7.9986 31073.28  1852.24 30232.99  2623.27 31908.72  2615.67  257.255   11.484  264.510   11.137 -7.255127 15.99711 
1 1 1   17    6    7 o  173.010   7.5762 13465.06  1163.88   0.0000   0.0000 13465.06  1163.88  ?   ?   173.010   7.5762      ?      ? 
1 1 1   17    6    8 o   26.091   1.4728  302.391   34.120   0.0000   0.0000  302.391   34.120  ?   ?    26.091   1.4728      ?      ? 
1 1 1   17    6    9 o  128.873   3.3228  7395.11  380.231   0.0000   0.0000  7395.11  380.231  ?   ?   128.873   3.3228      ?      ? 
1 1 1   17    6   10 o  214.126   6.5183 20601.36  1239.34   0.0000   0.0000 20601.36  1239.34  ?   ?   214.126   6.5183      ?      ? 
1 1 1   17    6   11 o  116.929   3.3681  6179.19  326.238  5919.17  569.824  6305.98  397.906  114.931   5.5837  118.926   3.7681 -3.995415 6.736127 
1 1 1   17    6   12 o   30.902   1.6403  410.568   35.910  448.447   82.295  401.659   39.910   31.737   2.9202   30.067   1.4949 1.670219 3.280604 
1 1 1   17    6   13 f   79.958   2.5247  2860.50  167.209  2826.69  294.607  2876.56  203.089   79.541   4.1713   80.375   2.8457 -0.8340607 5.049485 
1 1 1   17    6   14 o  157.725   3.9959 11115.28  559.635   0.0000   0.0000 11115.28  559.635  ?   ?   157.725   3.9959      ?      ? 
1 1 1   17    6   15 o   80.017   2.2465  2739.00  138.402  3095.62  284.130  2628.06  158.474   83.199   3.8461   76.836   2.3228 6.363129 4.493044 
1 1 1   17    6   16 o  125.397   4.1401  7124.75  459.682  6609.25  656.069  7621.88  644.269  120.829   6.1149  129.964   5.5829 -9.135216 8.280156 
1 1 1   17    6   17 o  104.541   4.9655  4918.31  460.929   0.0000   0.0000  4918.31  460.929  ?   ?   104.541   4.9655      ?      ? 
1 1 1   17    6   18 o   5.3186   1.6647   4.1958   7.0276 -13.7160   35.563   4.9236   7.1689   6.6889   2.9760   3.9483   1.4929 2.740617 3.329463 
1 1 1   17    6   19 o   40.678   1.9678  753.887   64.692  702.192  117.220  776.528   77.576   39.604   3.3333   41.753   2.0925 -2.148865 3.935676 
1 1 1   17    6   20 o   66.327   2.5636  1963.95  150.982   0.0000   0.0000  1963.95  150.982  ?   ?    66.327   2.5636      ?      ? 
1 1 1   17    6   21 o   32.290   2.0999  464.769   60.206   0.0000   0.0000  464.769   60.206  ?   ?    32.290   2.0999      ?      ? 
1 1 1   17    6   22 o   97.788   3.1746  4497.87  251.771  3884.57  442.425  4791.61  306.184   92.244   5.4015  103.331   3.3371 -11.08716 6.349195 
1 1 1   17    6   23 o   70.292   2.4485  2239.56  141.392  2175.46  251.507  2269.19  170.967   69.374   4.0829   71.210   2.7039 -1.835381 4.897028 
1 1 1   17    6   24 o   36.934   1.7980  561.917   48.648  697.930  109.479  528.454   54.303   39.430   3.1269   34.439   1.7758 4.991150 3.595996 
1 1 1   17    6   25 o   57.382   2.0020  1423.16   80.285  1562.41  187.231  1391.79   88.870   58.879   3.5812   55.884   1.7909 2.994663 4.004094 
1 1 1   17    6   26 o   19.228   1.7931  164.881   30.614   0.0000   0.0000  164.881   30.614  ?   ?    19.228   1.7931      ?      ? 
1 1 1   17    6   27 o   41.459   2.3993  775.323   87.769  786.716  132.137  766.327  117.413   41.694   3.5692   41.225   3.2075 0.4684715 4.798669 
1 1 1   17    6   28 o   53.650   1.7217  1290.96   81.969  1247.03  116.378  1334.20  115.471   52.733   2.4854   54.567   2.3832 -1.833874 3.443383 
1 1 1   17    6   29 o   44.361   2.2422  913.298   78.636  833.684  146.605  945.455   93.173   42.783   3.8592   45.939   2.2841 -3.156021 4.484467 
1 1 1   17    6   30 o   66.368   3.8429  2012.79  226.467   0.0000   0.0000  2012.79  226.467  ?   ?    66.368   3.8429      ?      ? 
1 1 1   17    6   31 o   44.923   2.1668  917.221   75.130  916.237  148.739  917.557   87.052   44.650   3.7516   45.196   2.1691 -0.5458603 4.333545 
1 1 1   17    6   32 o   10.750   2.9346   37.996   39.635   12.108   67.426   51.665   48.994   10.322   4.3385   11.178   3.9529 -0.8557100 5.869210 
1 1 1   17    6   33 f   23.441   2.9588  269.356   57.740  226.536   91.561  297.628   74.399   21.416   4.9185   25.466   3.2902 -4.049669 5.917532 
1 1 1   17    6   34 f   44.585   2.2715  912.351   80.910  913.358  151.653  911.950   95.662   44.276   3.8574   44.895   2.3997 -0.6185722 4.542952 
1 1 1   17    7    0 o  219.129   6.6693 21658.67  1289.90 23162.60  1828.55 20169.00  1819.86  226.857   9.1109  211.401   9.7421 -0.000000 0.000000 
1 1 1   17    7    1 o   92.003   2.2228  3767.88  181.430  3580.66  256.216  3956.16  256.947   89.706   3.2166   94.301   3.0686 -4.595856 4.445567 
1 1 1   17    7    2 o  116.454   2.4417  6067.22  246.631  6186.05  318.234  5888.50  390.263  117.923   3.0392  114.985   3.8223 2.937439 4.883368 
1 1 1   17    7    3 o  128.983   4.1168  7440.86  471.451  7483.28  663.071  7397.49  670.456  129.363   5.7725  128.604   5.8713 0.7595367 8.233695 
1 1 1   17    7    4 o  160.915   4.9867 11631.05  711.133 10757.33  1002.13 12517.29  1009.30  154.762   7.2925  167.067   6.8037 -12.30507 9.973468 
1 1 1   17    7    5 o  233.165   6.0362 24172.37  1186.54 23412.69  1454.29 25685.01  2052.12  228.320   7.1733  238.010   9.7101 -9.690155 12.07239 
1 1 1   17    7    6 o  123.649   3.9850  6813.37  437.524  6813.37  437.524   0.0000   0.0000  123.649   3.9850  ?   ?       ?      ? 
1 1 1   17    7    7 o   70.920   2.3608  2264.59  138.333  2169.10  242.933  2310.41  168.280   69.763   3.9217   72.076   2.6294 -2.312836 4.721601 
1 1 1   17    7    8 o   86.500   3.0149  3329.96  231.568   0.0000   0.0000  3329.96  231.568  ?   ?    86.500   3.0149      ?      ? 
1 1 1   17    7    9 o   48.352   1.7786  1038.90   76.364   0.0000   0.0000  1038.90   76.364  ?   ?    48.352   1.7786      ?      ? 
1 1 1   17    7   10 o  113.173   2.9910  5701.56  300.574   0.0000   0.0000  5701.56  300.574  ?   ?   113.173   2.9910      ?      ? 
1 1 1   17    7   11 o  119.436   3.8652  6363.65  409.912   0.0000   0.0000  6363.65  409.912  ?   ?   119.436   3.8652      ?      ? 
1 1 1   17    7   12 o  102.174   2.8431  4696.21  220.070  4594.86  446.977  4728.64  252.839  101.286   4.9699  103.062   2.7629 -1.776161 5.686274 
1 1 1   17    7   13 o   71.138   2.1333  2180.15  116.149  2402.66  239.288  2111.56  132.848   73.374   3.6728   68.902   2.1714 4.472176 4.266654 
1 1 1   17    7   14 o   56.690   2.1650  1457.73  100.008  1369.76  179.120  1497.57  120.547   55.375   3.6428   58.005   2.3405 -2.629871 4.329915 
1 1 1   17    7   15 o  121.916   3.4894  6716.90  352.341  6586.30  618.993  6779.49  428.541  120.753   5.7730  123.079   3.9212 -2.326118 6.978795 
1 1 1   17    7   16 o   40.432   1.7772  689.996   58.100  821.171  111.425  641.015   68.089   42.909   2.9245   37.956   2.0203 4.952499 3.554475 
1 1 1   17    7   17 o   67.327   2.1818  2029.35  110.149  2013.42  227.868  2034.20  125.827   67.053   3.8272   67.602   2.0962 -0.5484390 4.363636 
1 1 1   17    7   18 o   16.689   2.1795  129.430   27.676  121.594   53.824  132.246   32.269   16.146   3.8149   17.231   2.1090 -1.085550 4.359043 
1 1 1   17    7   19 o   25.247   1.9275  298.293   35.330  260.885   73.933  309.363   40.219   24.127   3.4510   26.366   1.7179 -2.239199 3.854966 
1 1 1   17    7   20 o   15.953   1.8201  113.327   25.784   0.0000   0.0000  113.327   25.784  ?   ?    15.953   1.8201      ?      ? 
1 1 1   17    7   21 o   19.929   1.6487  178.120   28.987  155.805   41.181  200.031   40.808   18.679   2.4829   21.179   2.1699 -2.500120 3.297450 
1 1 1   17    7   22 o   29.266   2.1214  412.836   48.642  318.098   87.510  455.192   58.514   26.581   3.7076   31.951   2.0625 -5.369234 4.242705 
1 1 1   17    7   23 o   50.504   2.4853  1160.95  110.052  1031.42  162.881  1269.75  149.280   47.817   3.8362   53.190   3.1607 -5.372681 4.970558 
1 1 1   17    7   24 o   42.235   1.7301  798.333   58.298  795.823  109.863  799.317   68.781   42.123   2.9373   42.347   1.8292 -0.2239304 3.460301 
1 1 1   17    7   25 o   38.710   2.1811  699.091   65.643  617.582  124.607  730.399   77.227   36.974   3.7955   40.447   2.1503 -3.472927 4.362267 
1 1 1   17    7   26 o   31.107   2.2325  445.134   55.222  414.594  102.630  457.579   65.514   30.236   3.8227   31.979   2.3072 -1.743078 4.464963 
1 1 1   17    7   27 o  103.152   3.7608  4898.98  343.049  5248.12  514.250  4619.03  460.481  106.340   5.4462   99.964   5.1878 6.375854 7.521584 
1 1 1   17    7   28 o   26.086   2.5506  334.699   47.437  272.449   94.538  355.647   54.840   23.983   4.6068   28.190   2.1909 -4.207029 5.101203 
1 1 1   17    7   29 o   38.085   2.1352  673.978   65.225  608.043  118.392  702.711   78.155   36.565   3.6464   39.606   2.2224 -3.040417 4.270307 
1 1 1   17    7   30 o   14.235   2.2441   77.024   21.061  121.601   56.525   69.838   22.696   15.982   3.9943   12.488   2.0468 3.494008 4.488124 
1 1 1   17    7   31 o   13.813   2.9372   84.601   39.442  123.138   61.307   57.385   51.520   15.983   4.2473   11.643   4.0583 4.340073 5.874470 
1 1 1   17    7   32 o   23.843   1.8707  262.366   37.782  239.398   62.110  275.857   47.602   22.923   3.0515   24.764   2.1648 -1.841257 3.741397 
1 1 1   17    7   33 o   51.433   2.2064  1196.24   98.669  1144.78  126.137  1277.38  158.383   50.157   2.8322   52.709   3.3841 -2.551849 4.412861 
1 1 1   17    7   34 o   25.994   2.3541  317.821   53.026  357.789   71.025  267.486   79.705   28.004   2.8563   23.984   3.7427 4.020445 4.708112 
1 1 1   17    8    0 o   80.645   2.9293  2919.68  208.171  2817.25  299.155  3015.84  289.862   79.235   4.2806   82.056   4.0000 -0.000000 0.000000 
1 1 1   17    8    1 o  119.259   2.7136  6335.42  287.342  6402.12  406.419  6268.77  406.306  119.889   3.8178  118.630   3.8572 1.259155 5.427122 
1 1 1   17    8    2 o  152.248   3.9713 10155.25  509.796  9724.80  623.238 11025.63  886.223  147.624   4.7546  156.873   6.3623 -9.248795 7.942563 
1 1 1   17    8    3 o   75.606   2.3905  2519.98  151.098  2473.05  184.002  2617.14  264.770   74.568   2.7790   76.644   3.8905 -2.076111 4.781085 
1 1 1   17    8    4 o   54.591   1.9745  1294.17   90.410  1234.38  109.808  1420.02  159.303   52.694   2.3469   56.487   3.1761 -3.792927 3.949065 
1 1 1   17    8    5 o  142.469   3.8577  9042.54  461.893  8968.98  567.031  9187.60  796.300  141.777   4.5042  143.161   6.2642 -1.383820 7.715447 
1 1 1   17    8    6 o   33.672   1.5040  497.366   44.664  433.324   59.517  579.928   67.577   31.223   2.1468   36.121   2.1070 -4.898340 3.007980 
1 1 1   17    8    7 o   87.860   2.4694  3430.65  167.516  3454.75  333.380  3422.51  193.752   87.994   4.2668   87.726   2.4873 0.2678986 4.938866 
1 1 1   17    8    8 o  120.654   3.8716  6490.88  414.780   0.0000   0.0000  6490.88  414.780  ?   ?   120.654   3.8716      ?      ? 
1 1 1   17    8    9 f   93.421   3.2183  3886.79  266.967   0.0000   0.0000  3886.79  266.967  ?   ?    93.421   3.2183      ?      ? 
1 1 1   17    8   10 o   81.293   2.4441  2979.06  149.461  2881.55  305.898  3009.64  171.300   80.325   4.2888   82.261   2.3452 -1.936104 4.888155 
1 1 1   17    8   11 f   53.516   2.1074  1355.48   81.399  1138.45  169.897  1420.14   92.735   50.510   3.7881   56.523   1.8477 -6.013111 4.214729 
1 1 1   17    8   12 o   61.624   2.1184  1714.71   97.278  1649.41  201.533  1734.54  111.074   60.790   3.7336   62.457   2.0028 -1.666904 4.236860 
1 1 1   17    8   13 o   68.506   2.3326  2096.68  131.955  2085.41  234.204  2101.92  159.719   68.311   3.8612   68.702   2.6182 -0.3918304 4.665159 
1 1 1   17    8   14 o   72.719   2.4562  2380.27  146.046  2315.80  262.352  2409.22  175.806   71.910   4.1087   73.528   2.6928 -1.617203 4.912490 
1 1 1   17    8   15 o   45.684   2.1498  931.948   87.009  855.170  122.432  1010.29  123.676   43.773   3.1499   47.595   2.9264 -3.821785 4.299535 
1 1 1   17    8   16 o  119.329   3.3719  6369.48  335.739  6501.50  587.444  6305.44  409.147  119.988   5.5137  118.670   3.8829 1.317696 6.743717 
1 1 1   17    8   17 o   64.947   2.2308  1850.65  120.528  1983.68  214.702  1789.44  145.643   66.549   3.6334   63.344   2.5894 3.204990 4.461639 
1 1 1   17    8   18 o   65.285   2.3406  1938.91  124.085  1830.24  223.721  1987.20  149.125   63.829   3.9473   66.742   2.5163 -2.913029 4.681172 
1 1 1   17    8   19 o   69.597   2.6814  2163.57  165.703   0.0000   0.0000  2163.57  165.703  ?   ?    69.597   2.6814      ?      ? 
1 1 1   17    8   20 o   14.373   1.7337   91.965   22.126   0.0000   0.0000   91.965   22.126  ?   ?    14.373   1.7337      ?      ? 
1 1 1   17    8   21 o   30.599   1.8416  413.949   43.057  427.245   87.513  409.703   49.458   30.870   3.1926   30.329   1.8365 0.5415230 3.683167 
1 1 1   17    8   22 o   21.779   1.4699  215.546   26.814  199.180   45.394  224.317   33.231   21.114   2.4212   22.444   1.6675 -1.329918 2.939858 
1 1 1   17    8   23 o   17.775   2.4189  138.753   24.894  153.196   72.375  136.815   26.512   18.025   4.5280   17.526   1.7036 0.4984016 4.837850 
1 1 1   17    8   24 o   41.887   2.0337  761.925   68.226  844.151  130.947  731.288   79.932   43.308   3.4052   40.467   2.2245 2.841377 4.067427 
1 1 1   17    8   25 o   43.001   2.3777  827.002   90.120  884.271  137.650  784.039  119.225   44.266   3.5020   41.735   3.2172 2.531490 4.755498 
1 1 1   17    8   27 f   85.531   3.2021  3353.30  242.784  3343.38  353.253  3362.18  334.232   85.331   4.6622   85.732   4.3906 -0.4001846 6.404172 
1 1 1   17    8   28 o   50.480   1.7435  1141.61   77.893  1159.47  115.276  1126.61  105.664   50.824   2.5544   50.136   2.3735 0.6878014 3.486927 
1 1 1   17    8   29 o   38.234   1.9544  625.450   62.030  752.364  113.429  571.303   74.089   40.783   3.1323   35.685   2.3382 5.097851 3.908795 
1 1 1   17    8   30 o   81.488   2.2215  3014.38  160.646  3009.58  231.079  3018.87  223.488   81.393   3.1973   81.583   3.0851 -0.1894608 4.443058 
1 1 1   17    8   31 o   8.7590   2.6045   3.2979   34.829   23.810   51.396 -14.1215   47.363   9.7530   3.9068   7.7650   3.4455 1.987993 5.209064 
1 1 1   17    8   32 o   11.808   2.8666   60.381   36.402   67.440   51.354   53.253   51.607   12.244   4.0549   11.371   4.0531 0.8728418 5.733249 
1 1 1   17    8   33 o   22.226   1.9758  222.803   38.125  233.861   61.260  215.811   48.708   22.621   3.0499   21.831   2.5127 0.7900105 3.951697 
1 1 1   17    9    0 o   94.233   3.2395  3976.69  269.451  4156.25  387.336  3808.30  375.082   96.312   4.5524   92.153   4.6102 -0.000000 0.000000 
1 1 1   17    9    1 f   54.473   1.6582  1322.06   79.921  1453.53  113.201  1191.40  112.850   57.183   2.2294   51.764   2.4552 5.419106 3.316403 
1 1 1   17    9    2 o   80.755   2.6318  2978.29  174.382  3107.94  212.302  2709.42  305.737   83.582   2.8606   77.928   4.4184 5.653328 5.263593 
1 1 1   17    9    3 o  121.985   3.4098  6625.17  347.467  6585.04  424.164  6707.03  605.834  121.546   3.9301  122.423   5.5732 -0.8763657 6.819588 
1 1 1   17    9    4 o  107.050   2.2828  5117.35  212.111  5026.72  336.052  5177.36  273.469  106.228   3.5627  107.872   2.8551 -1.644508 4.565571 
1 1 1   17    9    5 o  107.903   3.0353  5171.76  275.942  5121.39  339.490  5269.83  473.701  107.216   3.5660  108.590   4.9128 -1.373550 6.070582 
1 1 1   17    9    6 o  182.498   3.9468 14918.52  639.393 15367.00  906.596 14474.68  901.897  185.247   5.5116  179.749   5.6508 5.498123 7.893594 
1 1 1   17    9    7 o   57.160   1.9263  1464.56   85.322  1431.47  167.636  1476.13   99.122   56.690   3.3302   57.630   1.9370 -0.9391899 3.852578 
1 1 1   17    9    8 o  230.850   5.7945 24206.04  1025.46 24028.41  2048.51 24265.44  1184.56  229.089   10.070  232.609   5.7351 -3.519958 11.58903 
1 1 1   17    9    9 o  149.530   4.1851 10228.53  519.202  9499.54  895.873 10597.21  637.106  145.117   6.9525  153.942   4.6609 -8.825623 8.370284 
1 1 1   17    9   10 o   41.767   1.6620  775.285   61.640   0.0000   0.0000  775.285   61.640  ?   ?    41.767   1.6620      ?      ? 
1 1 1   17    9   11 o  125.718   3.4176  7170.12  325.235  6905.22  658.205  7255.69  374.095  123.865   5.9845  127.572   3.3025 -3.707146 6.835261 
1 1 1   17    9   12 o   43.340   2.0693  918.163   63.009  705.086  132.838  980.019   71.573   39.727   3.7657   46.952   1.7167 -7.225006 4.138574 
1 1 1   17    9   13 o   90.628   2.8481  3707.00  213.434  3592.35  375.146  3761.87  259.531   89.444   4.7235   91.813   3.1835 -2.368980 5.696157 
1 1 1   17    9   14 o   63.079   2.5353  1774.23  141.790  1856.44  207.584  1702.33  194.133   64.441   3.6278   61.718   3.5424 2.722740 5.070518 
1 1 1   17    9   15 o  100.629   3.4976  4556.79  312.503  4609.44  442.203  4504.27  441.689  101.217   4.9202  100.041   4.9722 1.175430 6.995120 
1 1 1   17    9   16 o   53.943   1.8986  1246.03   77.550  1398.15  162.937  1201.48   88.178   55.926   3.2811   51.961   1.9112 3.964935 3.797169 
1 1 1   17    9   17 o   21.043   2.3118  227.048   34.441  156.001   66.992  252.572   40.153   18.267   4.2158   23.820   1.8985 -5.552551 4.623535 
1 1 1   17    9   18 o   31.258   1.6735  400.437   38.045  499.129   86.581  376.822   42.353   33.414   2.9181   29.102   1.6390 4.312630 3.346925 
1 1 1   17    9   19 o   42.238   1.6936  794.112   63.518   0.0000   0.0000  794.112   63.518  ?   ?    42.238   1.6936      ?      ? 
1 1 1   17    9   20 o  116.104   3.9764  6165.14  409.544  5833.10  577.091  6502.03  581.297  112.873   5.7580  119.336   5.4858 -6.463478 7.952899 
1 1 1   17    9   21 o   33.878   1.9882  535.435   51.188  471.110  100.512  557.960   59.479   32.371   3.4968   35.385   1.8930 -3.013901 3.976327 
1 1 1   17    9   22 o   73.179   2.4468  2366.16  147.711  2523.65  266.846  2296.59  177.363   74.739   4.0210   71.619   2.7890 3.119057 4.893538 
1 1 1   17    9   23 o   84.020   2.6079  3101.17  183.399  3434.88  324.790  2944.96  222.217   87.053   4.2018   80.988   3.0901 6.065071 5.215724 
1 1 1   17    9   24 o   50.881   1.9835  1156.95   84.848  1170.79  145.983  1149.90  104.269   51.034   3.2215   50.728   2.3148 0.3052368 3.966938 
1 1 1   17    9   25 o  114.191   3.9380  6049.10  399.074  6103.28  574.881  5998.71  554.427  114.613   5.6488  113.769   5.4883 0.8444061 7.875961 
1 1 1   17    9   26 f   19.349   2.5975  196.447   25.443  142.757   81.280  202.279   26.789   17.386   4.9985   21.313   1.4156 -3.926846 5.195081 
1 1 1   17    9   27 o   30.304   2.2586  423.502   51.037  397.836  104.657  431.510   58.460   29.548   3.9890   31.060   2.1196 -1.512798 4.517158 
1 1 1   17    9   28 o   65.273   2.6732  2102.91  136.394  1557.28  241.960  2357.04  165.130   58.104   4.6897   72.441   2.5672 -14.33689 5.346404 
1 1 1   17    9   29 o   59.106   2.2797  1587.66  108.775  1572.35  200.258  1594.06  129.553   58.648   3.8455   59.563   2.4495 -0.9150276 4.559363 
1 1 1   17    9   30 o   55.686   1.8410  1400.28   90.569  1401.65  135.027  1399.16  122.112   55.664   2.7319   55.709   2.4686 -0.4559708E-01 3.682005 
1 1 1   17    9   31 o   38.990   1.6868  686.480   56.461  682.076   92.261  689.117   71.391   38.811   2.6772   39.169   2.0527 -0.3578987 3.373548 
1 1 1   17    9   32 o   25.384   4.6262  312.748  100.431  312.748  100.431   0.0000   0.0000   25.384   4.6262  ?   ?       ?      ? 
1 1 1   17    9   33 o   47.255   2.1971  1011.13   90.553  962.242  116.395  1086.08  144.126   45.940   2.8534   48.571   3.3418 -2.630527 4.394256 
1 1 1   17   10    0 o  175.849   5.4728 13919.94  850.721 14021.69  1211.10 13820.83  1195.26  176.480   7.7628  175.219   7.7165 -0.000000 0.000000 
1 1 1   17   10    1 f  121.981   2.7601  6634.16  298.932  6734.18  422.976  6534.36  422.532  122.903   3.8759  121.059   3.9308 1.844315 5.520263 
1 1 1   17   10    2 o   28.895   2.0943  407.013   46.647  455.226   55.893  296.355   84.678   32.004   1.9668   25.787   3.6981 6.216816 4.188642 
1 1 1   17   10    3 o   54.488   1.6551  1319.99   80.068  1344.63  113.910  1295.93  112.568   54.991   2.3329   53.985   2.3483 1.005550 3.310112 
1 1 1   17   10    4 o  143.894   3.0152  9357.41  374.535  8709.79  593.033  9787.12  483.067  139.603   4.7841  148.185   3.6713 -8.582581 6.030407 
1 1 1   17   10    5 o  130.573   2.9325  7607.21  339.965  7770.67  483.156  7446.92  478.444  131.966   4.1233  129.180   4.1711 2.785904 5.865081 
1 1 1   17   10    6 o  152.157   6.7293 10421.48  909.179 10421.48  909.179   0.0000   0.0000  152.157   6.7293  ?   ?       ?      ? 
1 1 1   17   10    7 o   98.053   3.2870  4298.36  286.182  4279.19  403.917  4317.68  405.532   97.834   4.6496   98.273   4.6474 -0.4393692 6.573973 
1 1 1   17   10    8 o   29.178   1.2491  373.313   30.988  395.694   52.647  361.450   38.331   29.833   1.9874   28.522   1.5135 1.311899 2.498104 
1 1 1   17   10    9 o  137.153   2.8885  8522.97  341.543  7863.44  541.152  8959.62  440.321  132.568   4.5972  141.738   3.4986 -9.170135 5.777088 
1 1 1   17   10   10 o   50.101   2.2703  1116.66  100.996   0.0000   0.0000  1116.66  100.996  ?   ?    50.101   2.2703      ?      ? 
1 1 1   17   10   11 o  120.777   4.0200  6573.72  430.906  6809.15  609.390  6338.28  609.397  122.972   5.5809  118.581   5.7876 4.390747 8.040064 
1 1 1   17   10   12 o   68.081   2.1149  2062.58  127.852   0.0000   0.0000  2062.58  127.852  ?   ?    68.081   2.1149      ?      ? 
1 1 1   17   10   13 o   64.355   2.6406  1866.24  149.707  1693.38  218.904  2018.13  205.195   61.498   4.0087   67.212   3.4382 -5.713356 5.281209 
1 1 1   17   10   14 o   40.030   1.9296  703.083   63.462  743.968  115.413  685.363   75.980   40.822   3.1840   39.239   2.1807 1.582897 3.859231 
1 1 1   17   10   15 o   48.910   2.0531  1071.94   82.240  1056.37  147.822  1078.92   98.970   48.602   3.4254   49.218   2.2646 -0.6164627 4.106285 
1 1 1   17   10   16 o   67.221   2.4422  2062.75  135.237  1915.54  236.568  2134.22  164.824   65.290   4.0806   69.152   2.6843 -3.861908 4.884367 
1 1 1   17   10   17 o   54.814   2.4169  1345.06  117.180  1360.80  173.962  1331.98  158.544   55.086   3.5565   54.541   3.2737 0.5448341 4.833861 
1 1 1   17   10   18 f   22.262   1.2832  220.355   25.365   0.0000   0.0000  220.355   25.365  ?   ?    22.262   1.2832      ?      ? 
1 1 1   17   10   19 o   52.612   2.3565  1235.30  110.090   0.0000   0.0000  1235.30  110.090  ?   ?    52.612   2.3565      ?      ? 
1 1 1   17   10   20 o   70.248   2.5650  2248.36  150.088  2132.74  258.498  2307.16  184.343   68.703   4.2373   71.792   2.8918 -3.088791 5.130048 
1 1 1   17   10   21 o   48.800   2.1926  1072.31   85.726  1059.06  159.968  1077.64  101.537   48.477   3.7163   49.123   2.3279 -0.6452637 4.385175 
1 1 1   17   10   22 o   43.613   2.2425  897.230   74.567  768.115  144.464  944.123   87.061   41.231   3.9460   45.996   2.1317 -4.764790 4.484936 
1 1 1   17   10   23 o   66.533   2.7788  2011.62  162.978  1894.43  240.994  2110.39  221.243   64.653   4.1979   68.412   3.6421 -3.758286 5.557621 
1 1 1   17   10   24 o   43.927   2.4034  865.709   92.837  901.244  142.662  839.608  122.267   44.664   3.5972   43.190   3.1882 1.474144 4.806714 
1 1 1   17   10   25 o   25.072   2.5753  282.104   55.723  295.536   90.985  274.041   70.490   25.491   4.0197   24.652   3.2202 0.8390980 5.150529 
1 1 1   17   10   26 o   98.886   3.5159  4500.70  308.399  4750.00  447.832  4275.84  425.322  101.487   4.9696   96.285   4.9748 5.202225 7.031737 
1 1 1   17   10   27 o   52.542   2.1907  1211.12   92.202  1326.30  176.316  1167.77  108.172   54.044   3.6742   51.041   2.3868 3.002617 4.381351 
1 1 1   17   10   28 o   49.382   2.0547  1096.03   82.345  1110.02  151.209  1090.13   98.181   49.447   3.4439   49.317   2.2421 0.1303635 4.109404 
1 1 1   17   10   29 o   24.933   1.7923  280.710   38.679  276.148   61.739  283.658   49.625   24.725   2.8121   25.140   2.2230 -0.4148407 3.584670 
1 1 1   17   10   30 o   31.468   1.6094  431.394   43.065  496.362   74.259  398.473   52.861   33.143   2.5233   29.793   1.9982 3.350094 3.218705 
1 1 1   17   10   31 o   14.610   3.0161  109.306   43.138   44.691   79.947  135.846   51.237   12.318   4.8928   16.901   3.5282 -4.582306 6.032238 
1 1 1   17   10   32 f   18.850   4.6890  174.738   78.161  174.738   78.161   0.0000   0.0000   18.850   4.6890  ?   ?       ?      ? 
1 1 1   17   10   33 o   34.050   2.1917  532.962   65.259  540.538   85.621  522.461  100.808   34.438   2.8000   33.661   3.3727 0.7766457 4.383492 
1 1 1   17   11    0 o  200.723   6.2454 18207.13  1107.67 17736.23  1575.43 18667.46  1557.67  198.075   8.9998  203.371   8.6616 -0.000000 0.000000 
1 1 1   17   11    1 o  193.020   5.1643 16739.37  833.673 16606.42  1018.92 17008.61  1449.99  192.373   5.9650  193.666   8.4320 -1.292847 10.32857 
1 1 1   17   11    2 o  221.017   5.9577 22240.79  1096.93 22409.91  1341.36 21899.36  1905.93  223.118   6.7706  218.916   9.8049 4.201965 11.91541 
1 1 1   17   11    3 o   65.832   1.8336  1928.11  107.184  1919.55  151.421  1936.70  151.742   65.685   2.5962   65.978   2.5901 -0.2931061 3.667253 
1 1 1   17   11    4 o  200.556   4.3612 18074.78  776.653 18098.18  1098.36 18051.38  1098.34  200.687   6.1637  200.425   6.1717 0.2627563 8.722410 
1 1 1   17   11    5 o  113.963   2.4432  5802.90  241.773  5722.27  382.950  5856.35  311.763  113.255   3.8080  114.672   3.0618 -1.417053 4.886311 
1 1 1   17   11    6 o  124.600   3.4577  6955.77  360.609  6934.41  623.763  6966.50  441.948  124.282   5.6523  124.918   3.9844 -0.6357498 6.915482 
1 1 1   17   11    7 o   90.407   3.0935  3655.04  248.266  3749.06  350.810  3560.71  351.392   91.581   4.3140   89.233   4.4349 2.347389 6.186998 
1 1 1   17   11    8 o  123.277   3.1754  6733.60  303.858  6935.92  602.719  6664.65  351.842  124.279   5.4617  122.275   3.2406 2.004730 6.350754 
1 1 1   17   11    9 o   98.603   2.4132  4340.46  211.040  4093.75  298.080  4588.40  298.831   95.779   3.5049  101.427   3.3181 -5.648453 4.826382 
1 1 1   17   11   10 o  116.337   3.4656  6204.34  331.972  5732.69  580.139  6433.98  404.798  112.714   5.7966  119.961   3.8003 -7.247353 6.931234 
1 1 1   17   11   11 o  126.173   4.0721  7129.00  456.211   0.0000   0.0000  7129.00  456.211  ?   ?   126.173   4.0721      ?      ? 
1 1 1   17   11   12 o   46.318   2.2390  1028.06   81.492  797.624  146.392  1131.53   98.096   42.215   3.9054   50.420   2.1911 -8.204540 4.478036 
1 1 1   17   11   13 o   86.095   3.2058  3363.42  242.393  2904.50  351.308  3780.40  334.872   80.343   4.9244   91.847   4.1061 -11.50366 6.411679 
1 1 1   17   11   14 o   22.753   1.3470  220.246   26.466  275.204   44.191  189.509   33.048   24.866   2.0014   20.639   1.8033 4.226629 2.694016 
1 1 1   17   11   15 f  155.907   3.9059 10759.89  470.081 11591.43  948.211 10488.92  541.280  158.992   6.7165  152.822   3.9889 6.169235 7.811717 
1 1 1   17   11   16 o  102.252   3.6050  4737.46  326.888  4428.82  458.835  5055.58  465.821   98.817   5.2293  105.688   4.9637 -6.871429 7.209993 
1 1 1   17   11   17 o   39.569   1.9629  697.471   68.967   0.0000   0.0000  697.471   68.967  ?   ?    39.569   1.9629      ?      ? 
1 1 1   17   11   18 o   16.516   1.4516  121.339   21.287   0.0000   0.0000  121.339   21.287  ?   ?    16.516   1.4516      ?      ? 
1 1 1   17   11   19 o   52.640   2.2599  1288.43   95.949  1127.77  171.226  1361.97  115.847   50.042   3.8535   55.238   2.3619 -5.195984 4.519701 
1 1 1   17   11   20 o   60.741   2.2946  1622.72  115.604  1751.50  207.328  1564.61  139.262   62.341   3.7454   59.141   2.6519 3.199982 4.589209 
1 1 1   17   11   21 o   30.009   1.5482  392.566   40.676  459.309   64.460  348.405   52.433   32.074   2.2634   27.944   2.1131 4.129236 3.096470 
1 1 1   17   11   22 o   57.422   2.2390  1529.15  104.517  1357.52  184.695  1610.00  126.767   54.827   3.7938   60.017   2.3788 -5.190033 4.477921 
1 1 1   17   11   23 f   86.128   3.3607  3427.03  253.515  3049.05  376.541  3740.43  342.870   81.496   5.2034   90.761   4.2545 -9.264557 6.721328 
1 1 1   17   11   24 o   76.685   2.9598  2672.13  201.081  2768.67  296.375  2589.78  273.717   77.920   4.2836   75.450   4.0856 2.469330 5.919582 
1 1 1   17   11   25 o   8.9535   2.1305   33.548   19.843   31.851   26.054   35.892   30.619   8.6575   2.8892   9.2495   3.1319 -0.5919199 4.261062 
1 1 1   17   11   26 o   57.045   2.3038  1459.12  104.790  1495.94  198.724  1444.95  123.329   57.323   3.9042   56.766   2.4468 0.5566826 4.607561 
1 1 1   17   11   27 o   52.988   2.3061  1258.36  108.503   0.0000   0.0000  1258.36  108.503  ?   ?    52.988   2.3061      ?      ? 
1 1 1   17   11   28 o   11.598   2.0400   59.236   18.495   69.670   38.402   56.085   21.103   12.207   3.4110   10.989   2.2387 1.217966 4.080004 
1 1 1   17   11   29 o   39.490   1.6695  713.320   56.345  657.626   91.130  747.787   71.690   38.141   2.6909   40.840   1.9769 -2.699249 3.339000 
1 1 1   17   11   30 o   43.221   1.7613  846.984   66.630  822.869  102.426  864.676   87.731   42.619   2.7066   43.822   2.2546 -1.203606 3.522628 
1 1 1   17   11   31 o   24.054   1.8618  251.729   38.414  303.922   65.255  224.049   47.520   25.842   2.8438   22.266   2.4036 3.576094 3.723507 
1 1 1   17   11   32 o   32.961   4.2482  510.774  124.333  510.774  124.333   0.0000   0.0000   32.961   4.2482  ?   ?       ?      ? 
1 1 1   17   12    0 o   16.894   4.8653  154.848   63.298  154.848   63.298   0.0000   0.0000   16.894   4.8653   16.894   4.8653 -0.000000 0.000000 
1 1 1   17   12    1 o   86.698   2.4848  3168.19  182.042  2801.32  220.590  3951.50  322.328   79.298   3.1328   94.098   3.8577 -14.80005 4.969581 
1 1 1   17   12    2 o   61.970   2.1732  1671.82  111.956  1604.49  134.971  1820.34  200.449   60.048   2.5314   63.892   3.5332 -3.843616 4.346433 
1 1 1   17   12    3 o   84.179   2.1121  3156.49  157.845  3221.14  223.192  3091.80  223.260   85.044   2.9556   83.314   3.0179 1.730515 4.224156 
1 1 1   17   12    4 o  132.165   2.9586  7805.18  347.206  7850.86  490.892  7759.46  491.153  132.555   4.1707  131.776   4.1976 0.7793427 5.917246 
1 1 1   17   12    5 o   54.753   1.8251  1320.38   78.937  1364.94  152.628  1304.11   92.229   55.347   3.1057   54.160   1.9178 1.186684 3.650110 
1 1 1   17   12    6 o   60.580   2.0410  1611.55  104.627  1710.02  179.672  1561.02  128.698   61.933   3.2672   59.227   2.4472 2.705696 4.082070 
1 1 1   17   12    7 o   32.862   1.4207  491.023   40.401  421.053   61.765  543.349   53.413   30.763   2.2612   34.962   1.7206 -4.198997 2.841353 
1 1 1   17   12    8 o  115.190   3.2584  6006.30  314.592  5778.32  537.466  6125.12  388.002  113.312   5.3418  117.067   3.7326 -3.755295 6.516713 
1 1 1   17   12    9 o  128.409   2.9535  7387.03  336.705  7219.13  475.619  7555.71  476.728  126.935   4.2198  129.884   4.1336 -2.949211 5.907087 
1 1 1   17   12   10 o   65.652   1.6787  1920.65   95.751  1912.56  151.822  1925.98  123.383   65.517   2.6097   65.787   2.1122 -0.2699966 3.357367 
1 1 1   17   12   11 o   86.779   2.8361  3460.15  201.481  3137.50  354.047  3614.69  245.027   83.554   4.7721   90.004   3.0660 -6.450089 5.672134 
1 1 1   17   12   12 o   39.508   2.0641  694.680   72.412   0.0000   0.0000  694.680   72.412  ?   ?    39.508   2.0641      ?      ? 
1 1 1   17   12   13 o  129.392   3.7596  7646.09  403.357  7352.09  702.893  7790.44  492.524  127.080   6.2291  131.703   4.2116 -4.622620 7.519265 
1 1 1   17   12   14 o   94.979   3.1915  4343.38  242.076  3369.83  422.281  4819.92  295.440   86.157   5.5198  103.801   3.2054 -17.64327 6.383024 
1 1 1   17   12   15 o   60.872   2.1782  1726.36   99.266  1528.06  199.564  1791.55  114.426   58.323   3.8535   63.420   2.0320 -5.096424 4.356400 
1 1 1   17   12   16 o   47.412   2.0831  1054.48   70.034  924.011  151.309  1090.05   79.006   45.343   3.7581   49.481   1.7982 -4.137520 4.166141 
1 1 1   17   12   18 o   78.017   2.8760  2868.39  184.045  2394.82  313.746  3116.83  227.251   72.624   4.8654   83.411   3.0683 -10.78767 5.752059 
1 1 1   17   12   19 o   16.715   1.7564  124.196   25.999  114.344   35.328  135.837   38.402   15.996   2.4873   17.435   2.4806 -1.438937 3.512806 
1 1 1   17   12   20 o   43.688   2.1206  825.093   75.448  932.894  141.347  782.141   89.221   45.536   3.4958   41.841   2.4015 3.695339 4.241206 
1 1 1   17   12   21 o   57.299   2.1136  1411.53   89.293  1585.82  194.727  1365.13  100.480   59.285   3.6991   55.313   2.0458 3.971519 4.227129 
1 1 1   17   12   22 o   34.830   2.0609  512.812   55.708  609.653  114.126  482.519   63.829   36.787   3.4938   32.873   2.1868 3.914806 4.121721 
1 1 1   17   12   23 o   84.631   3.1866  3276.06  238.627  3230.22  350.882  3315.50  325.485   83.971   4.7059   85.291   4.2978 -1.319916 6.373136 
1 1 1   17   12   24 o   31.062   2.0431  383.291   49.228  542.841  104.147  337.389   55.862   34.667   3.3834   27.458   2.2912 7.209192 4.086170 
1 1 1   17   12   25 o   84.055   2.8308  3246.62  192.378  3145.88  350.959  3289.89  230.013   82.661   4.7816   85.449   3.0315 -2.787865 5.661594 
1 1 1   17   12   26 o   30.591   1.9036  418.039   51.707   0.0000   0.0000  418.039   51.707  ?   ?    30.591   1.9036      ?      ? 
1 1 1   17   12   27 o   45.474   2.1350  926.170   86.207   0.0000   0.0000  926.170   86.207  ?   ?    45.474   2.1350      ?      ? 
1 1 1   17   12   28 o   71.528   2.0205  2308.45  128.181  2419.95  186.833  2209.30  176.185   73.147   2.8765   69.908   2.8383 3.239143 4.041083 
1 1 1   17   12   29 o   24.602   2.6095  272.019   44.247  301.496  100.096  264.860   49.329   24.957   4.6891   24.246   2.2912 0.7105980 5.218900 
1 1 1   17   12   30 o   62.564   2.8915  1832.69  158.592  1742.90  240.349  1901.93  211.060   60.939   4.4418   64.190   3.7030 -3.250790 5.782932 
1 1 1   17   12   31 o   36.952   4.1821  639.309  137.220  639.309  137.220   0.0000   0.0000   36.952   4.1821  ?   ?       ?      ? 
1 1 1   17   12   32 o   30.253   2.7803  429.277   71.486  421.264  118.752  433.830   89.524   29.803   4.4874   30.704   3.2837 -0.9002457 5.560523 
1 1 1   17   13    0 o  215.300   9.4951 21058.55  1807.18 21058.55  1807.18   0.0000   0.0000  215.300   9.4951  215.300   9.4951 -0.000000 0.000000 
1 1 1   17   13    1 o   92.428   2.8564  3812.41  218.686  3804.13  265.121  3830.05  386.816   92.377   3.2322   92.479   4.7106 -0.1025009 5.712855 
1 1 1   17   13    2 o   34.405   1.5048  527.282   45.849  482.271   64.734  572.590   64.947   32.926   2.2141   35.883   2.0384 -2.956287 3.009558 
1 1 1   17   13    3 o   57.355   1.7184  1464.27   87.477  1410.39  123.422  1518.66  124.002   56.292   2.4692   58.418   2.3906 -2.125229 3.436827 
1 1 1   17   13    4 o   19.208   1.7371  162.672   29.330  174.816   45.387  153.965   38.434   19.815   2.5796   18.600   2.3270 1.214190 3.474134 
1 1 1   17   13    5 o   78.234   2.4778  2766.54  163.235  2624.20  275.321  2843.70  202.704   76.588   4.0485   79.879   2.8579 -3.291649 4.955593 
1 1 1   17   13    6 o   16.814   1.3813  140.277   16.889  100.107   33.220  154.278   19.613   14.993   2.4953   18.635   1.1853 -3.641912 2.762544 
1 1 1   17   13    7 o   33.175   1.4625  490.071   43.025  481.755   62.141  497.728   59.630   32.902   2.1270   33.448   2.0078 -0.5452461 2.924940 
1 1 1   17   13    8 o   33.579   1.4510  501.447   43.244  509.983   62.267  493.494   60.103   33.854   2.0714   33.304   2.0324 0.5504074 2.901975 
1 1 1   17   13    9 o   41.346   1.3594  759.185   48.062  765.261   79.662  755.709   60.265   41.465   2.1636   41.227   1.6463 0.2379036 2.718724 
1 1 1   17   13   10 o   41.709   1.4427  782.162   52.089  736.069   82.149  813.153   67.361   40.659   2.2754   42.759   1.7742 -2.100044 2.885341 
1 1 1   17   13   11 o   95.020   4.5913  4059.53  387.377   0.0000   0.0000  4059.53  387.377  ?   ?    95.020   4.5913      ?      ? 
1 1 1   17   13   12 o   19.801   2.2650  174.685   39.823   0.0000   0.0000  174.685   39.823  ?   ?    19.801   2.2650      ?      ? 
1 1 1   17   13   13 o   51.421   1.6732  1177.69   76.282  1158.29  104.676  1199.66  111.395   50.975   2.3126   51.868   2.4187 -0.8926048 3.346392 
1 1 1   17   13   14 o   55.835   2.1248  1414.78   87.642  1356.78  183.499  1431.92   99.755   54.968   3.7595   56.701   1.9813 -1.733124 4.249681 
1 1 1   17   13   15 o   52.102   2.1724  1260.41   82.627  1135.27  172.904  1297.45   94.062   50.237   3.8761   53.968   1.9629 -3.730488 4.344781 
1 1 1   17   13   16 o   58.833   2.6062  1546.41  136.148   0.0000   0.0000  1546.41  136.148  ?   ?    58.833   2.6062      ?      ? 
1 1 1   17   13   17 f   67.297   3.7053  2037.26  221.414   0.0000   0.0000  2037.26  221.414  ?   ?    67.297   3.7053      ?      ? 
1 1 1   17   13   18 o   74.919   2.7925  2676.77  167.895  2170.84  294.670  2919.97  204.301   69.086   4.8036   80.752   2.8493 -11.66589 5.585024 
1 1 1   17   13   19 o   94.808   2.9475  4007.09  233.219  4240.95  411.181  3896.18  283.175   96.531   4.7971   93.085   3.4260 3.446548 5.894923 
1 1 1   17   13   20 o   29.298   2.1024  376.296   37.511  397.338  102.721  373.059   40.294   29.651   3.9016   28.946   1.5677 0.7052822 4.204748 
1 1 1   17   13   21 o   46.634   2.2326  997.004   78.531  938.285  158.687  1016.05   90.374   45.558   3.9227   47.710   2.1333 -2.152065 4.465274 
1 1 1   17   13   22 o   19.491   2.6180  166.111   32.813  189.283   83.811  161.916   35.660   19.945   4.7922   19.038   2.1095 0.9069557 5.235958 
1 1 1   17   13   23 o   34.324   2.0686  526.997   62.834  496.611   84.727  564.132   93.665   33.238   2.8708   35.409   2.9791 -2.170826 4.137154 
1 1 1   17   13   24 o   61.654   2.4484  1738.32  119.167  1676.63  226.013  1762.08  140.245   60.621   4.1988   62.688   2.5195 -2.067371 4.896731 
1 1 1   17   13   25 o   69.969   2.7045  2200.33  168.029   0.0000   0.0000  2200.33  168.029  ?   ?    69.969   2.7045      ?      ? 
1 1 1   17   13   26 o   38.298   1.9974  656.039   67.925   0.0000   0.0000  656.039   67.925  ?   ?    38.298   1.9974      ?      ? 
1 1 1   17   13   27 o   53.174   2.5032  1351.57   99.829  1164.54  197.747  1415.55  115.648   50.196   4.4367   56.152   2.3195 -5.955929 5.006400 
1 1 1   17   13   28 o   49.756   2.3292  1119.25   89.844  1155.09  178.000  1107.00  104.074   49.947   4.0136   49.566   2.3647 0.3804359 4.658360 
1 1 1   17   13   29 o   42.392   1.7343  814.976   64.525  784.341   97.941  838.470   85.771   41.627   2.6498   43.158   2.2382 -1.531097 3.468523 
1 1 1   17   13   30 f   62.867   2.3741  1804.18  128.960  1764.04  163.765  1869.69  209.231   62.187   2.9657   63.547   3.7081 -1.359219 4.748199 
1 1 1   17   13   31 o   11.375   2.8814   61.253   29.135   61.253   29.135   0.0000   0.0000   11.375   2.8814  ?   ?       ?      ? 
1 1 1   17   14    0 o   54.002   3.7231  1317.53  176.578  1317.53  176.578   0.0000   0.0000   54.002   3.7231   54.002   3.7231 -0.000000 0.000000 
1 1 1   17   14    1 o   48.894   2.0908  1033.93   83.836  1149.58  154.634  985.790   99.772   50.734   3.4326   47.053   2.3880 3.681087 4.181510 
1 1 1   17   14    2 o   52.113   1.6767  1209.25   77.574  1180.59  109.485  1238.15  109.928   51.491   2.3946   52.735   2.3476 -1.243279 3.353414 
1 1 1   17   14    3 o   38.941   1.5429  674.967   53.343  682.432   75.180  667.398   75.700   39.159   2.1622   38.723   2.2016 0.4354630 3.085792 
1 1 1   17   14    4 o   98.528   2.8301  4294.34  237.101  4524.15  402.056  4171.80  293.585  100.414   4.5093   96.641   3.4213 3.773720 5.660264 
1 1 1   17   14    5 o   89.981   2.6288  3543.57  202.286  3902.98  341.633  3349.52  251.021   93.345   4.1218   86.617   3.2638 6.728188 5.257500 
1 1 1   17   14    6 o   74.589   1.9997  2480.63  132.389  2389.56  186.446  2573.25  188.015   73.204   2.8683   75.975   2.7870 -2.770744 3.999354 
1 1 1   17   14    7 o   58.878   2.5415  1544.44  132.869  1544.44  132.869   0.0000   0.0000   58.878   2.5415  ?   ?       ?      ? 
1 1 1   17   14    8 o   77.926   2.4051  2662.01  159.716  2538.88  197.578  2894.20  271.311   75.438   2.9496   80.415   3.7997 -4.977592 4.810165 
1 1 1   17   14    9 o   32.069   1.3481  468.906   36.431  419.621   60.345  497.170   45.699   30.698   2.2138   33.440   1.5390 -2.741747 2.696232 
1 1 1   17   14   10 o   50.268   1.6249  1123.71   72.433  1206.99  104.783  1047.50  100.240   52.050   2.2672   48.485   2.3283 3.565411 3.249793 
1 1 1   17   14   11 o   62.982   2.3302  1783.18  120.994  1753.56  214.682  1796.97  146.473   62.502   3.8682   63.462   2.5993 -0.9593010 4.660451 
1 1 1   17   14   12 o   85.545   2.7884  3291.66  197.931  3278.85  347.941  3297.79  240.665   85.238   4.5972   85.852   3.1570 -0.6146469 5.576787 
1 1 1   17   14   13 o   91.511   3.3026  3785.53  267.533  3779.41  364.295  3792.70  394.166   91.495   4.4840   91.527   4.8500 -0.3173828E-01 6.605261 
1 1 1   17   14   14 o  105.332   2.5930  4985.57  242.488  5033.03  341.297  4937.20  344.587  105.850   3.6313  104.813   3.7025 1.036720 5.186012 
1 1 1   17   14   15 o   42.157   2.3594  793.126   88.318   0.0000   0.0000  793.126   88.318  ?   ?    42.157   2.3594      ?      ? 
1 1 1   17   14   16 o   39.881   2.2666  709.673   80.264   0.0000   0.0000  709.673   80.264  ?   ?    39.881   2.2666      ?      ? 
1 1 1   17   14   17 o   36.204   2.2121  646.325   57.271  488.506  117.076  695.970   65.664   32.889   4.0089   39.519   1.8713 -6.629612 4.424133 
1 1 1   17   14   18 o   41.903   2.4173  854.568   76.736  659.676  145.374  929.843   90.347   38.165   4.2898   45.641   2.2294 -7.475613 4.834511 
1 1 1   17   14   19 o   95.454   2.9451  4061.48  236.750  4338.55  410.699  3923.59  289.735   97.570   4.7405   93.338   3.4959 4.231941 5.890137 
1 1 1   17   14   20 o   27.915   2.2875  341.481   46.928  366.104  101.652  334.812   52.903   28.445   4.0246   27.385   2.1756 1.060162 4.574998 
1 1 1   17   14   21 o   34.165   2.0978  520.468   63.389  467.503   85.600  584.777   94.323   32.252   2.9890   36.078   2.9444 -3.825638 4.195664 
1 1 1   17   14   22 o   53.784   2.6425  1320.38  123.939  1258.89  191.724  1364.52  162.445   52.586   4.1060   54.982   3.3274 -2.395996 5.284956 
1 1 1   17   14   23 o   68.515   2.8956  2146.18  174.391  2076.52  263.408  2200.54  232.691   67.387   4.4022   69.644   3.7628 -2.256805 5.791205 
1 1 1   17   14   24 o   28.309   2.6432  386.764   50.759  338.523  110.362  399.707   57.164   26.729   4.8276   29.889   2.1539 -3.159607 5.286319 
1 1 1   17   14   25 o   35.705   2.1836  570.875   69.229   0.0000   0.0000  570.875   69.229  ?   ?    35.705   2.1836      ?      ? 
1 1 1   17   14   26 o   56.058   2.0887  1390.85   97.926  1505.37  172.824  1336.69  118.845   57.573   3.3806   54.542   2.4539 3.031376 4.177375 
1 1 1   17   14   27 o   44.875   2.3370  916.010   79.527  922.280  161.805  914.013   91.318   44.667   4.0796   45.084   2.2811 -0.4165421 4.674058 
1 1 1   17   14   28 o   39.444   1.6598  708.065   57.558  619.108   83.472  788.702   79.473   37.009   2.5401   41.880   2.1371 -4.871628 3.319565 
1 1 1   17   14   29 o   15.407   2.1680  111.997   25.311  106.970   50.642  113.670   29.222   14.917   3.8098   15.898   2.0701 -0.9810419 4.335918 
1 1 1   17   14   30 o   39.180   2.6992  697.249   93.905  697.249   93.905   0.0000   0.0000   39.180   2.6992  ?   ?       ?      ? 
1 1 1   17   15    0 o   8.0245   3.0246   38.863   26.599   44.657   52.729   36.886   30.805   8.5436   4.7338   7.5054   3.7662 -0.000000 0.000000 
1 1 1   17   15    1 o   14.173   2.5298   83.030   27.821  114.552   58.997   74.015   31.550   15.713   4.1623   12.634   2.8768 3.078570 5.059686 
1 1 1   17   15    2 o   67.683   2.5623  2106.30  140.382  1902.75  251.424  2198.50  169.215   65.135   4.3472   70.231   2.7135 -5.095543 5.124541 
1 1 1   17   15    3 o   36.440   1.7601  584.941   55.675  622.068   89.826  561.780   70.946   37.358   2.7079   35.523   2.2492 1.834545 3.520201 
1 1 1   17   15    4 o   55.624   2.0336  1389.56   96.532  1344.17  159.026  1416.05  121.471   54.863   3.2644   56.384   2.4262 -1.521530 4.067291 
1 1 1   17   15    5 o   88.570   2.2377  3503.02  175.961  3551.99  247.979  3453.37  249.724   89.199   3.1309   87.941   3.1980 1.257523 4.475487 
1 1 1   17   15    6 o  101.500   2.4488  4606.03  220.688  4532.97  310.807  4680.31  313.409  100.686   3.4765  102.315   3.4497 -1.628799 4.897603 
1 1 1   17   15    7 o   54.573   2.3515  1360.40  102.347  1399.79  121.622  1264.83  189.455   56.043   2.4440   53.102   4.0180 2.941837 4.702937 
1 1 1   17   15    8 o  104.228   3.0769  4879.65  270.296  4865.22  333.370  4907.34  461.787  104.215   3.6025  104.240   4.9891 -0.2498627E-01 6.153809 
1 1 1   17   15    9 o   50.187   1.5981  1117.05   71.032  1228.14  104.478  1021.56   96.863   52.497   2.2413   47.876   2.2785 4.621311 3.196109 
1 1 1   17   15   10 o   67.268   2.6992  2023.19  160.774  2143.07  238.462  1923.27  217.693   69.073   3.8880   65.463   3.7451 3.610634 5.398356 
1 1 1   17   15   11 o   84.434   2.1970  3190.19  164.705  3175.99  231.648  3204.70  234.230   84.247   3.0966   84.622   3.1173 -0.3755188 4.393926 
1 1 1   17   15   12 o   57.126   2.5434  1457.08  129.016   0.0000   0.0000  1457.08  129.016  ?   ?    57.126   2.5434      ?      ? 
1 1 1   17   15   13 o   8.8253   2.1322   29.618   17.997   26.813   20.757   38.112   36.123   7.8983   2.5761   9.7523   3.3983 -1.854021 4.264342 
1 1 1   17   15   14 o   17.977   2.3441  152.275   34.635  163.254   43.279  132.721   57.760   19.117   2.5496   16.837   3.9344 2.280670 4.688234 
1 1 1   17   15   15 o   29.366   1.7670  408.683   41.911  324.397   72.394  451.174   51.400   26.907   3.0300   31.826   1.8189 -4.918116 3.534022 
1 1 1   17   15   16 o   29.475   1.9757  400.258   35.817  373.335   93.994  404.831   38.740   28.788   3.6771   30.162   1.4465 -1.374739 3.951382 
1 1 1   17   15   17 o   45.485   2.1104  882.868   74.860  1022.32  151.390  837.736   86.127   47.651   3.5780   43.319   2.2391 4.332191 4.220819 
1 1 1   17   15   18 o   70.072   2.4560  2149.28  141.382  2375.09  259.379  2053.84  168.636   72.445   4.0322   67.699   2.8053 4.745438 4.912077 
1 1 1   17   15   19 o   26.720   2.7230  356.504   48.455  281.013  105.002  376.930   54.618   24.380   5.0178   29.060   2.1166 -4.680824 5.445946 
1 1 1   17   15   20 f   56.745   2.6757  1462.22  132.954  1430.14  204.435  1485.74  175.024   56.107   4.1034   57.383   3.4350 -1.275806 5.351397 
1 1 1   17   15   21 o   51.766   2.5848  1208.07  117.104  1246.25  182.830  1181.50  152.489   52.376   3.9312   51.155   3.3571 1.221233 5.169584 
1 1 1   17   15   22 o   25.954   2.3815  285.780   44.847  337.432  100.991  273.093   50.052   27.205   4.1808   24.703   2.2819 2.502117 4.762957 
1 1 1   17   15   23 o   37.992   2.4005  677.317   66.724  609.499  138.784  697.706   76.096   36.497   4.2825   39.487   2.1703 -2.990471 4.801065 
1 1 1   17   15   24 o   66.280   2.6396  1974.38  155.348   0.0000   0.0000  1974.38  155.348  ?   ?    66.280   2.6396      ?      ? 
1 1 1   17   15   25 o   58.513   2.7011  1551.74  138.862  1645.07  214.818  1484.75  181.998   59.917   4.0377   57.109   3.5890 2.807423 5.402260 
1 1 1   17   15   26 o   9.9675   2.6834   37.215   28.546 -32.7289   79.450   47.583   30.588   9.7324   4.3799   10.203   3.1015 -0.4701014 5.366793 
1 1 1   17   15   27 o   26.155   1.6766  300.881   38.423  359.743   60.581  261.270   49.697   28.234   2.4165   24.076   2.3247 4.157974 3.353147 
1 1 1   17   15   28 o   38.519   2.0711  672.482   69.679  660.671   90.409  689.762  109.354   38.184   2.6665   38.854   3.1697 -0.6698761 4.142107 
1 1 1   17   15   29 o   16.991   1.8571  129.542   28.018  129.542   28.018   0.0000   0.0000   16.991   1.8571  ?   ?       ?      ? 
1 1 1   17   15   30 o   51.163   2.0900  1186.60   94.435  1105.65  125.824  1291.02  142.904   49.219   2.8790   53.107   3.0304 -3.888279 4.179976 
1 1 1   17   16    0 o   64.789   2.6642  1873.33  151.257  2056.70  228.987  1731.40  201.464   67.585   3.8442   61.993   3.6898 -0.000000 0.000000 
1 1 1   17   16    1 o   43.670   1.6524  851.576   63.833  766.344   90.210  937.050   90.338   41.469   2.4499   45.871   2.2179 -4.402084 3.304710 
1 1 1   17   16    2 o   29.423   2.1956  385.522   57.361   0.0000   0.0000  385.522   57.361  ?   ?    29.423   2.1956      ?      ? 
1 1 1   17   16    3 o   81.419   2.5307  2973.42  174.806  2949.29  293.610  2986.68  217.569   81.061   4.0792   81.778   2.9962 -0.7168655 5.061361 
1 1 1   17   16    4 o   20.576   1.4270  185.286   25.498  203.434   41.327  174.132   32.399   21.371   2.1778   19.781   1.8446 1.589951 2.853973 
1 1 1   17   16    5 o  103.779   2.4980  4826.34  230.061  4997.31  324.680  4653.94  326.034  105.644   3.4612  101.914   3.6028 3.730026 4.996008 
1 1 1   17   16    6 o   17.306   1.6433  134.246   25.066  152.110   35.315  116.110   35.583   18.478   2.1524   16.135   2.4836 2.343161 3.286528 
1 1 1   17   16    7 o   8.7779   1.9913   33.583   17.607   36.178   24.064   30.591   25.831   8.9973   2.7541   8.5585   2.8768 0.4387903 3.982584 
1 1 1   17   16    8 o  118.768   2.8004  6348.00  294.860  6735.72  416.184  5957.24  417.810  122.461   3.8274  115.074   4.0890 7.387596 5.600784 
1 1 1   17   16    9 o  124.543   6.0420  7096.20  668.167  7096.20  668.167   0.0000   0.0000  124.543   6.0420  ?   ?       ?      ? 
1 1 1   17   16   10 o   74.248   2.4411  2378.03  150.599  2218.38  180.595  2742.50  272.868   70.430   2.8878   78.066   3.9365 -7.636116 4.882114 
1 1 1   17   16   11 o   39.769   1.5549  702.005   54.654  673.438   73.264  737.848   82.066   38.867   2.1229   40.671   2.2725 -1.804100 3.109772 
1 1 1   17   16   12 f   24.684   2.1007  218.256   39.170  496.362   76.524  119.521   45.596   33.332   2.5855   16.037   3.3117 17.29536 4.201480 
1 1 1   17   16   13 o   50.999   2.4257  1161.33  109.847   0.0000   0.0000  1161.33  109.847  ?   ?    50.999   2.4257      ?      ? 
1 1 1   17   16   14 o   36.714   1.7819  599.267   56.668  616.693   91.319  588.354   72.266   37.120   2.7705   36.308   2.2416 0.8126984 3.563765 
1 1 1   17   16   15 o   39.915   1.6269  686.178   51.675  768.590  100.526  656.580   60.244   41.439   2.7320   38.391   1.7673 3.048294 3.253781 
1 1 1   17   16   16 o   49.089   1.5371  1064.08   65.388  1127.01  105.899  1025.31   83.126   50.224   2.3746   47.953   1.9522 2.270615 3.074105 
1 1 1   17   16   17 o   53.939   2.4095  1327.20  102.786  1270.00  194.135  1349.48  121.161   52.947   4.1293   54.930   2.4841 -1.982857 4.818909 
1 1 1   17   16   18 o   52.097   2.2849  1247.50   81.750  1176.43  187.584  1264.16   90.829   50.950   4.1463   53.243   1.9212 -2.292049 4.569797 
1 1 1   17   16   19 o   72.388   2.5800  2351.97  151.072  2414.64  279.818  2326.19  179.478   72.792   4.3292   71.985   2.8079 0.8064499 5.160079 
1 1 1   17   16   20 o   42.673   2.4651  800.754   91.775  946.727  147.556  708.657  117.204   45.724   3.6343   39.622   3.3314 6.102715 4.930154 
1 1 1   17   16   21 o   23.938   1.8304  284.923   33.799  195.218   59.850  326.926   40.954   20.801   3.2403   27.075   1.7035 -6.274212 3.660825 
1 1 1   17   16   22 o   62.083   2.3936  1706.83  118.331  1829.04  227.265  1661.37  138.601   63.327   4.0416   60.839   2.5657 2.488091 4.787224 
1 1 1   17   16   23 o   42.137   2.0520  794.103   76.775   0.0000   0.0000  794.103   76.775  ?   ?    42.137   2.0520      ?      ? 
1 1 1   17   16   24 o   65.363   2.7488  1952.25  159.128  1962.50  233.742  1943.39  217.244   65.457   4.0215   65.269   3.7485 0.1880417 5.497620 
1 1 1   17   16   25 o   39.273   2.5777  785.445   68.211  579.856  148.740  840.196   76.758   35.241   4.7532   43.306   1.9962 -8.064304 5.155380 
1 1 1   17   16   26 o   25.009   2.5885  270.385   39.591  324.444  105.755  261.574   42.696   25.878   4.7784   24.139   1.9919 1.738928 5.176966 
1 1 1   17   16   27 o   48.902   2.6615  1098.31  113.591  1136.80  178.975  1072.36  146.990   49.453   4.0758   48.351   3.4237 1.101532 5.322980 
1 1 1   17   16   28 o   14.233   1.8330   90.875   23.165   90.875   23.165   0.0000   0.0000   14.233   1.8330  ?   ?       ?      ? 
1 1 1   17   16   29 o   12.037   2.7537   66.313   33.741   57.511   48.453   74.600   47.013   11.479   3.9394   12.594   3.8486 -1.115593 5.507322 
1 1 1   17   17    0 o   76.742   2.9530  2646.28  199.070  2748.37  297.156  2563.17  268.132   78.052   4.3178   75.432   4.0294 -0.000000 0.000000 
1 1 1   17   17    1 o   19.642   1.7593  166.834   30.204  206.280   48.012  140.997   38.857   21.503   2.5145   17.780   2.4613 3.723648 3.518605 
1 1 1   17   17    2 o   17.562   2.3148  137.501   36.099   0.0000   0.0000  137.501   36.099  ?   ?    17.562   2.3148      ?      ? 
1 1 1   17   17    3 o   63.612   2.5105  1847.69  129.182  1730.73  233.903  1899.03  154.960   62.003   4.2485   65.220   2.6758 -3.217606 5.020950 
1 1 1   17   17    4 o   59.707   1.8180  1591.20   96.365  1552.62  136.205  1629.87  136.355   58.978   2.6009   60.435   2.5410 -1.456703 3.636062 
1 1 1   17   17    5 o   18.550   1.6728  153.992   27.456  165.355   38.330  142.019   39.347   19.260   2.2413   17.841   2.4838 1.418941 3.345571 
1 1 1   17   17    6 o   63.259   1.8820  1787.26  105.711  1789.96  149.283  1784.53  149.713   63.308   2.6556   63.210   2.6674 0.9781265E-01 3.763956 
1 1 1   17   17    7 o   61.293   1.8247  1678.66   99.169  1570.14  139.785  1788.62  140.711   59.287   2.6553   63.299   2.5035 -4.012043 3.649391 
1 1 1   17   17    8 o   53.219   3.8401  1274.10  181.465  1274.10  181.465   0.0000   0.0000   53.219   3.8401  ?   ?       ?      ? 
1 1 1   17   17    9 o  106.974   3.7131  5145.13  352.694  5145.13  352.694   0.0000   0.0000  106.974   3.7131  ?   ?       ?      ? 
1 1 1   17   17   10 o   18.588   1.8131  145.227   28.859  121.783   35.516  190.792   49.513   16.517   2.4217   20.659   2.6991 -4.142878 3.626242 
1 1 1   17   17   11 o   36.526   1.4048  598.359   43.873  580.418   72.016  608.948   55.324   36.069   2.2486   36.984   1.6847 -0.9154778 2.809683 
1 1 1   17   17   12 o  113.303   3.0947  5803.53  272.334  5831.90  535.274  5793.62  316.336  112.951   5.3371  113.655   3.1345 -0.7048340 6.189478 
1 1 1   17   17   13 o   77.743   2.4088  2700.34  166.281   0.0000   0.0000  2700.34  166.281  ?   ?    77.743   2.4088      ?      ? 
1 1 1   17   17   14 o   89.420   2.1267  3653.97  163.296  3287.10  259.173  3895.49  210.285   85.500   3.4138   93.341   2.5372 -7.841232 4.253400 
1 1 1   17   17   15 o   11.122   2.2639   57.005   23.526   60.101   31.427   53.058   35.483   11.378   3.0489   10.865   3.3474 0.5134735 4.527828 
1 1 1   17   17   16 o   55.974   1.8093  1408.10   89.460  1261.71  127.732  1549.06  125.334   53.079   2.7101   58.869   2.3977 -5.789612 3.618532 
1 1 1   17   17   17 o   23.818   2.7723  286.546   38.635  227.279  100.158  296.906   41.876   21.830   5.2348   25.806   1.8275 -3.975664 5.544596 
1 1 1   17   17   18 o   7.9525   1.5963   31.254   13.386  -0.7657   24.356   45.112   16.023   6.0137   2.5707   9.8912   1.8933 -3.877512 3.192650 
1 1 1   17   17   19 o   48.753   2.5777  1072.29  109.887  1100.76  171.887  1052.62  142.903   49.219   3.9330   48.287   3.3329 0.9321365 5.155309 
1 1 1   17   17   20 o   56.278   2.3004  1478.34  104.380  1306.80  186.710  1556.33  125.891   53.615   3.9219   58.942   2.4054 -5.327236 4.600813 
1 1 1   17   17   21 o   67.830   2.3412  1955.14  129.356  2399.71  245.919  1785.08  152.098   72.640   3.8127   63.020   2.7181 9.619469 4.682371 
1 1 1   17   17   22 o   72.248   2.8207  2350.02  180.952   0.0000   0.0000  2350.02  180.952  ?   ?    72.248   2.8207      ?      ? 
1 1 1   17   17   23 o   57.396   2.5076  1530.49  111.575  1430.53  215.545  1567.08  130.406   55.737   4.3552   59.054   2.4869 -3.316944 5.015205 
1 1 1   17   17   24 o   63.609   2.5979  1884.28  129.472  1777.44  246.434  1925.02  152.164   61.877   4.4852   65.340   2.6227 -3.462521 5.195740 
1 1 1   17   17   25 o   15.618   3.0469   95.725   34.556  157.176   86.901   84.184   37.661   17.914   5.1737   13.322   3.2196 4.591930 6.093724 
1 1 1   17   17   26 o   24.973   2.4645  248.702   44.429  356.038  104.533  225.037   49.084   27.624   4.2617   22.323   2.4763 5.301130 4.928926 
1 1 1   17   17   27 o   25.935   2.8493  306.180   65.616  306.180   65.616   0.0000   0.0000   25.935   2.8493  ?   ?       ?      ? 
1 1 1   17   17   28 o   25.133   1.9050  280.498   40.328  266.975   49.220  308.118   70.343   24.316   2.2796   25.951   3.0527 -1.634802 3.809946 
1 1 1   17   18    0 o   16.538   3.4701  136.781   44.879   0.0000   0.0000  136.781   44.879   16.538   3.4701   16.538   3.4701 -0.000000 0.000000 
1 1 1   17   18    1 o   40.123   1.8823  719.893   64.974  716.253  105.737  722.101   82.357   40.011   2.9762   40.236   2.3052 -0.2250443 3.764534 
1 1 1   17   18    2 o   64.187   2.2456  1839.46  122.747  1824.46  152.999  1866.55  205.621   63.900   2.6965   64.475   3.5917 -0.5741806 4.491227 
1 1 1   17   18    3 o   70.833   2.6441  2304.51  153.227  2124.01  270.668  2389.64  185.880   68.567   4.4457   73.099   2.8638 -4.531662 5.288207 
1 1 1   17   18    4 o   82.520   3.0337  3215.73  201.133  2718.44  357.022  3446.94  243.442   77.313   5.2007   87.727   3.1252 -10.41483 6.067436 
1 1 1   17   18    5 o   42.518   1.6251  806.945   61.319  829.484   86.173  783.826   87.273   43.124   2.2504   41.912   2.3451 1.211945 3.250175 
1 1 1   17   18    6 o   98.353   2.4910  4344.05  217.514  4250.41  306.640  4438.88  308.591   97.277   3.5500   99.428   3.4953 -2.150993 4.981973 
1 1 1   17   18    7 o   44.337   2.3348  877.230   91.917  877.230   91.917   0.0000   0.0000   44.337   2.3348  ?   ?       ?      ? 
1 1 1   17   18    8 o   8.1484   2.4097   0.2974   29.678   22.098   44.633 -16.9809   39.735   9.3061   3.6686   6.9907   3.1253 2.315406 4.819402 
1 1 1   17   18    9 o   33.021   1.5797  487.322   46.236  515.011   64.924  458.827   65.863   33.981   2.1517   32.062   2.3135 1.918522 3.159445 
1 1 1   17   18   10 o   76.460   2.6204  2652.16  165.882  2687.23  201.923  2579.36  290.921   77.447   2.9363   75.473   4.3411 1.973633 5.240856 
1 1 1   17   18   11 o   81.901   2.5954  3064.85  177.397  2890.93  303.853  3154.79  218.501   79.899   4.2829   83.904   2.9328 -4.004601 5.190825 
1 1 1   17   18   12 f   15.415   1.9448  116.577   24.514   78.328   38.623  142.380   31.723   12.961   3.3363   17.869   1.9994 -4.907980 3.889532 
1 1 1   17   18   13 o   43.556   1.5866  875.632   58.948  723.691   92.341  980.140   76.583   40.218   2.5858   46.894   1.8392 -6.675915 3.173158 
1 1 1   17   18   14 o   19.551   2.3638  132.674   23.889  236.108   84.875  123.776   24.895   22.433   4.4182   16.669   1.6820 5.763775 4.727552 
1 1 1   17   18   15 o   9.1110   1.7510   31.340   14.000   60.030   26.064   19.706   16.597   11.356   2.6356   6.8657   2.3060 4.490552 3.501989 
1 1 1   17   18   16 o   78.368   2.9467  2787.39  204.855  2698.10  282.275  2886.75  297.761   77.062   4.1252   79.673   4.2089 -2.611214 5.893422 
1 1 1   17   18   17 f   74.808   2.0265  2516.44  134.437  2482.64  194.397  2547.44  186.119   74.301   2.9465   75.316   2.7830 -1.015274 4.053075 
1 1 1   17   18   18 o   36.363   2.3443  582.544   68.539  630.971  129.920  563.869   80.680   37.264   3.9264   35.461   2.5623 1.803104 4.688516 
1 1 1   17   18   19 o   46.026   1.9009  937.948   72.659  989.381  129.321  914.223   87.833   46.846   3.1089   45.206   2.1881 1.640675 3.801748 
1 1 1   17   18   20 o   33.209   2.2311  479.892   50.436  526.481  121.452  470.184   55.443   33.976   4.0258   32.442   1.9247 1.533722 4.462230 
1 1 1   17   18   21 o   73.383   2.8138  2425.02  183.346   0.0000   0.0000  2425.02  183.346  ?   ?    73.383   2.8138      ?      ? 
1 1 1   17   18   22 o   10.003   2.6920 -11.5755   18.245  114.852   78.651 -18.7658   18.757   15.757   5.0032   4.2491   1.9889 11.50779 5.383986 
1 1 1   17   18   23 o   43.385   2.2494  821.772   75.497  924.845  153.317  788.779   86.743   44.882   3.8471   41.889   2.3321 2.993759 4.498743 
1 1 1   17   18   24 o   34.283   1.7620  526.337   53.640   0.0000   0.0000  526.337   53.640  ?   ?    34.283   1.7620      ?      ? 
1 1 1   17   18   25 o   24.607   2.1596  277.597   46.370  286.249   60.830  265.594   71.644   25.132   2.7259   24.083   3.3503 1.048748 4.319157 
1 1 1   17   18   26 o   40.667   4.1855  774.312  151.138  774.312  151.138   0.0000   0.0000   40.667   4.1855  ?   ?       ?      ? 
1 1 1   17   18   27 o   28.187   2.8328  370.996   66.866  371.241  115.106  370.871   82.149   27.957   4.6368   28.418   3.2556 -0.4601364 5.665552 
1 1 1   17   19    0 o   63.182   3.6076  1800.33  200.881   0.0000   0.0000  1800.33  200.881   63.182   3.6076   63.182   3.6076 -0.000000 0.000000 
1 1 1   17   19    1 o   27.260   1.7630  324.916   41.737  300.889   52.942  364.369   67.840   25.968   2.2960   28.551   2.6759 -2.582964 3.525937 
1 1 1   17   19    2 o  120.160   2.9076  6514.06  310.122  6317.71  438.086  6711.30  439.072  118.317   4.1699  122.002   4.0531 -3.684631 5.815117 
1 1 1   17   19    3 o  110.807   2.7143  5528.73  266.962  5349.67  376.885  5709.04  378.202  108.983   3.8946  112.630   3.7817 -3.647018 5.428535 
1 1 1   17   19    4 f   12.984   2.6548   79.929   32.240   56.601   55.275   91.957   39.690   11.924   4.2006   14.044   3.2476 -2.119716 5.309577 
1 1 1   17   19    5 o   24.748   2.1422  268.836   42.486  287.297   80.804  261.783   49.948   25.277   3.6002   24.218   2.3227 1.058975 4.284403 
1 1 1   17   19    6 o   85.806   3.2213  3303.56  245.432  3303.56  245.432   0.0000   0.0000   85.806   3.2213  ?   ?       ?      ? 
1 1 1   17   19    7 o   54.135   2.7138  1324.31  130.001  1199.43  183.830  1449.24  183.868   51.537   4.0171   56.733   3.6499 -5.196709 5.427639 
1 1 1   17   19    8 o   63.575   1.8993  1808.41  107.214  1793.30  150.744  1823.86  152.519   63.308   2.6816   63.843   2.6905 -0.5355263 3.798640 
1 1 1   17   19    9 o   47.143   1.7167  992.498   71.737  914.362  100.127  1074.91  102.829   45.229   2.4932   49.056   2.3607 -3.827293 3.433454 
1 1 1   17   19   10 o   90.099   2.8260  3722.87  214.391  3486.89  359.824  3852.75  266.950   87.584   4.6268   92.614   3.2462 -5.029358 5.651954 
1 1 1   17   19   11 o   39.808   2.1368  707.005   75.195  620.352  102.507  807.958  110.643   37.170   3.1058   42.445   2.9357 -5.275093 4.273659 
1 1 1   17   19   12 o   25.988   1.4607  302.701   33.416  290.327   50.088  312.625   44.857   25.498   2.2123   26.479   1.9079 -0.9806976 2.921371 
1 1 1   17   19   13 o   26.017   1.5347  305.766   34.642  284.019   54.053  320.925   45.128   25.205   2.4152   26.828   1.8944 -1.623335 3.069474 
1 1 1   17   19   14 o   35.084   2.0448  516.697   46.315  606.641  121.230  501.325   50.117   36.629   3.7274   33.540   1.6828 3.088200 4.089669 
1 1 1   17   19   15 o   17.805   1.7268  157.521   23.765  107.484   39.581  185.729   29.719   15.196   3.0396   20.413   1.6396 -5.217153 3.453594 
1 1 1   17   19   16 o   37.756   1.7301  633.385   57.695  551.121   78.037  732.560   85.683   35.066   2.5063   40.446   2.3858 -5.380131 3.460257 
1 1 1   17   19   17 o   32.497   2.1465  468.691   61.478  417.792   81.206  537.032   94.097   30.465   3.0019   34.530   3.0690 -4.064260 4.293043 
1 1 1   17   19   18 o   27.439   1.6654  337.211   40.567  343.098   58.142  331.627   56.629   27.671   2.3663   27.207   2.3441 0.4641819 3.330765 
1 1 1   17   19   19 o   8.8112   2.6723   0.2171   16.927   50.861   78.219  -2.2713   17.338   12.666   4.8957   4.9561   2.1442 7.710133 5.344645 
1 1 1   17   19   20 o   63.968   2.6233  1839.99  149.004   0.0000   0.0000  1839.99  149.004  ?   ?    63.968   2.6233      ?      ? 
1 1 1   17   19   21 o   12.565   3.0408   62.489   32.708   68.940   83.328   61.314   35.562   13.639   5.1039   11.491   3.3070 2.147937 6.081639 
1 1 1   17   19   22 o   66.540   2.6426  2061.26  138.542  1962.69  261.959  2099.54  163.240   64.903   4.5456   68.177   2.6965 -3.274124 5.285196 
1 1 1   17   19   23 o   70.311   2.5608  2217.14  145.076  2418.72  273.803  2138.46  171.062   71.975   4.2842   68.646   2.8064 3.329445 5.121570 
1 1 1   17   19   24 o   16.227   3.3051  129.200   47.718  109.286   90.783  136.803   56.091   15.559   5.3892   16.895   3.8276 -1.336284 6.610164 
1 1 1   17   19   25 o   11.820   4.8670   29.513   82.372   29.513   82.372   0.0000   0.0000   11.820   4.8670  ?   ?       ?      ? 
1 1 1   17   19   26 o   56.538   2.7665  1493.34  135.260  1471.99  215.963  1507.11  173.506   55.887   4.3519   57.189   3.4168 -1.302090 5.532976 
1 1 1   17   20    0 o   45.272   2.6377  965.095  100.162  791.512  154.419  1091.17  131.602   41.369   4.3110   49.176   3.0405 -0.000000 0.000000 
1 1 1   17   20    1 o   36.422   1.8457  588.253   57.925  573.028   73.096  613.952   94.969   35.824   2.2979   37.020   2.8891 -1.196198 3.691486 
1 1 1   17   20    2 o   19.473   2.0410  180.390   32.271  202.238   41.025  144.928   52.267   21.289   2.1703   17.658   3.4573 3.630604 4.081990 
1 1 1   17   20    3 o   36.494   1.6009  594.654   51.871  601.997   73.131  587.220   73.585   36.723   2.2428   36.265   2.2852 0.4572716 3.201859 
1 1 1   17   20    4 o  116.784   2.8399  6161.85  294.458  6049.42  415.996  6274.74  416.860  115.700   4.0492  117.869   3.9830 -2.168633 5.679802 
1 1 1   17   20    5 o   47.637   3.7384  1022.83  158.129  1022.83  158.129   0.0000   0.0000   47.637   3.7384  ?   ?       ?      ? 
1 1 1   17   20    6 o   36.199   2.5597  592.159   81.901  531.285  116.334  651.982  115.325   34.319   3.8176   38.079   3.4108 -3.759563 5.119307 
1 1 1   17   20    7 o   23.004   1.6134  235.952   32.928  226.914   45.467  245.921   47.751   22.542   2.2715   23.466   2.2917 -0.9239273 3.226722 
1 1 1   17   20    8 o   44.620   1.9866  826.803   71.194  749.055   82.757  1048.17  139.643   40.951   2.2759   48.290   3.2567 -7.338730 3.973143 
1 1 1   17   20    9 o   71.900   2.4035  2312.00  147.867  2382.59  245.811  2271.98  185.103   72.629   3.8116   71.172   2.9290 1.456650 4.807023 
1 1 1   17   20   10 o   73.523   2.4721  2461.14  153.993  2342.03  256.358  2528.39  192.617   71.950   4.0126   75.096   2.8886 -3.145630 4.944218 
1 1 1   17   20   11 o   34.934   1.6118  544.302   49.834  485.608   69.002  608.294   72.048   32.961   2.3577   36.906   2.1985 -3.945671 3.223688 
1 1 1   17   20   12 o   9.9373   2.0854   49.107   20.415   62.131   23.452   8.3610   41.482   11.579   2.3610   8.2953   3.4382 3.283987 4.170821 
1 1 1   17   20   13 o   32.810   1.5213  488.001   43.018  450.687   68.233  512.615   55.419   31.725   2.4222   33.896   1.8413 -2.170509 3.042600 
1 1 1   17   20   14 o   59.840   1.8423  1606.05   97.866  1609.32  140.071  1602.93  136.795   59.893   2.6338   59.787   2.5768 0.1055756 3.684665 
1 1 1   17   20   15 o   25.055   3.1389  308.422   63.953  237.893  104.652  350.460   80.794   22.240   5.3619   27.870   3.2649 -5.629297 6.277720 
1 1 1   17   20   16 o   63.139   2.2426  1764.93  121.726  1670.71  152.267  1931.78  202.620   60.956   2.8132   65.322   3.4933 -4.366638 4.485256 
1 1 1   17   20   17 o   39.435   2.0041  689.482   67.304  664.674   83.386  735.854  114.007   38.500   2.4392   40.369   3.1805 -1.869217 4.008121 
1 1 1   17   20   18 o   17.118   1.8152  142.261   24.069  112.449   42.237  156.598   29.289   15.506   3.1746   18.730   1.7611 -3.223941 3.630355 
1 1 1   17   20   19 o   31.685   1.9917  479.035   52.376  360.614   84.044  554.230   66.971   28.194   3.3571   35.176   2.1442 -6.981525 3.983384 
1 1 1   17   20   20 o   31.431   2.4727  450.131   56.580  449.334  121.622  450.351   63.918   31.184   4.3923   31.677   2.2725 -0.4925385 4.945331 
1 1 1   17   20   21 o   52.865   2.5463  1332.99  101.006  1180.23  201.195  1384.47  116.789   50.282   4.5063   55.449   2.3721 -5.166744 5.092508 
1 1 1   17   20   22 o   50.692   2.5001  1182.20  112.284  1089.88  158.216  1275.88  159.377   48.632   3.6639   52.752   3.4025 -4.119312 5.000133 
1 1 1   17   20   23 o   27.182   2.5240  317.546   50.111  381.573  111.898  301.484   56.045   28.527   4.4176   25.838   2.4428 2.688742 5.048008 
1 1 1   17   20   24 o   37.430   2.4770  629.771   74.358  684.040  141.251  608.966   87.458   38.235   4.1604   36.626   2.6892 1.609905 4.953926 
1 1 1   17   20   25 o   46.528   2.7313  1012.65  110.022  985.936  174.541  1030.26  141.725   45.760   4.2956   47.297   3.3746 -1.536739 5.462648 
1 1 1   17   21    0 o   53.057   2.6256  1288.36  120.545  1205.38  182.570  1352.50  160.507   51.394   4.0589   54.720   3.3317 -0.000000 0.000000 
1 1 1   17   21    1 f   10.550   2.0568   51.093   20.126   40.318   28.148   62.364   28.788   9.5297   2.9889   11.570   2.8263 -2.040607 4.113621 
1 1 1   17   21    2 o   21.421   1.8841  206.666   34.593  210.418   43.791  200.439   56.417   21.705   2.2722   21.136   3.0060 0.5684948 3.768149 
1 1 1   17   21    3 o   52.830   2.1850  1286.44   96.736  1365.24  120.761  1145.31  161.608   55.256   2.4613   50.404   3.6109 4.851852 4.369916 
1 1 1   17   21    4 o   36.096   2.3017  582.110   73.771  582.110   73.771   0.0000   0.0000   36.096   2.3017  ?   ?       ?      ? 
1 1 1   17   21    5 o   43.949   3.7132  871.656  144.903  871.656  144.903   0.0000   0.0000   43.949   3.7132  ?   ?       ?      ? 
1 1 1   17   21    6 o   33.955   2.2538  539.688   60.001  470.441  111.975  567.579   71.064   32.262   3.9089   35.649   2.2450 -3.387169 4.507689 
1 1 1   17   21    7 o   7.9414   2.1259   4.0673   11.108   58.405   46.516   0.7814   11.439   11.645   3.8593   4.2375   1.7843 7.407980 4.251833 
1 1 1   17   21    8 o   51.925   2.0577  1193.20   92.210  1277.66  151.336  1143.33  116.289   53.311   3.1970   50.538   2.5914 2.772682 4.115334 
1 1 1   17   21    9 o   28.749   1.8204  376.682   45.204  338.587   70.634  403.107   58.829   27.463   2.8965   30.035   2.2058 -2.572184 3.640812 
1 1 1   17   21   10 o   73.674   2.1043  2456.40  136.141  2037.84  192.161  2878.21  192.907   67.253   3.2179   80.096   2.7124 -12.84244 4.208524 
1 1 1   17   21   11 f   40.228   1.6894  725.157   60.273  685.208   85.283  765.023   85.194   39.111   2.4558   41.345   2.3206 -2.234821 3.378737 
1 1 1   17   21   12 o   27.111   1.5065  323.662   35.815  299.487   46.477  359.007   56.197   25.892   2.0216   28.329   2.2341 -2.437054 3.012933 
1 1 1   17   21   13 o   33.249   1.9880  499.680   56.016  506.847   69.825  486.738   93.829   33.647   2.3371   32.851   3.2166 0.7960587 3.976005 
1 1 1   17   21   14 o   31.957   2.3511  457.450   66.715  457.450   66.715   0.0000   0.0000   31.957   2.3511  ?   ?       ?      ? 
1 1 1   17   21   15 o   66.897   2.8721  2029.58  169.742  2161.26  255.893  1926.11  226.830   68.765   4.1909   65.029   3.9283 3.735527 5.744157 
1 1 1   17   21   16 o   54.960   2.3220  1317.00  101.763  1479.38  197.109  1257.99  118.823   56.982   3.8957   52.939   2.5278 4.042957 4.643949 
1 1 1   17   21   17 o   53.368   1.7182  1278.60   81.392  1280.59  113.600  1276.50  116.674   53.419   2.3950   53.317   2.4645 0.1021347 3.436496 
1 1 1   17   21   18 o   30.196   1.8446  412.362   48.697  398.085   75.028  422.755   64.013   29.704   2.8447   30.688   2.3491 -0.9846325 3.689242 
1 1 1   17   21   19 o   26.224   2.0062  329.907   43.786  236.660   68.362  394.768   57.016   22.790   3.3782   29.659   2.1650 -6.869242 4.012424 
1 1 1   17   21   20 o   55.521   2.7246  1409.11  132.869  1524.26  206.381  1327.60  173.642   57.321   4.0548   53.720   3.6403 3.601055 5.449116 
1 1 1   17   21   21 o   55.408   2.7764  1415.64  135.122  1461.57  208.087  1382.16  177.679   56.028   4.1827   54.788   3.6523 1.240242 5.552858 
1 1 1   17   21   22 o   26.403   2.8678  314.133   64.015  360.208  111.567  291.519   78.161   27.640   4.5458   25.167   3.4977 2.473143 5.735674 
1 1 1   17   21   23 o   42.254   2.7465  840.169   99.543  785.125  159.709  875.137  127.293   40.838   4.4044   43.671   3.2826 -2.833702 5.493088 
1 1 1   17   21   24 o   26.595   2.3351  316.332   47.450  343.761   97.153  307.739   54.377   27.100   4.0374   26.089   2.3473 1.010378 4.670191 
1 1 1   17   22    0 o   6.5755   2.8117   17.945   26.280   24.674   53.834   15.840   30.111   7.4356   4.4812   5.7153   3.3972 -0.000000 0.000000 
1 1 1   17   22    1 o   65.596   1.9258  1928.79  112.062  2027.48  158.595  1830.39  158.364   67.288   2.6544   63.905   2.7909 3.382896 3.851588 
1 1 1   17   22    2 o   83.809   2.2365  3159.21  166.262  3324.12  235.126  2994.28  235.134   86.025   3.0782   81.593   3.2455 4.432304 4.473053 
1 1 1   17   22    3 o   60.071   2.6344  1616.23  140.519  1616.23  140.519   0.0000   0.0000   60.071   2.6344  ?   ?       ?      ? 
1 1 1   17   22    4 o   19.423   2.6582  177.490   43.213  159.625   70.519  188.232   54.682   18.375   4.3833   20.470   3.0084 -2.094734 5.316426 
1 1 1   17   22    5 o   43.396   1.6831  842.978   64.757  785.355   91.112  901.800   92.055   41.887   2.4497   44.906   2.3087 -3.018475 3.366131 
1 1 1   17   22    6 o   21.726   1.6592  210.599   31.959  195.969   43.955  227.009   46.550   20.926   2.3655   22.526   2.3273 -1.599247 3.318479 
1 1 1   17   22    7 o   57.533   2.5553  1483.61  130.538   0.0000   0.0000  1483.61  130.538  ?   ?    57.533   2.5553      ?      ? 
1 1 1   17   22    8 o   10.581   2.0198   44.978   21.742   11.479   28.783   89.486   33.178   7.2856   2.9218   13.875   2.7896 -6.589787 4.039656 
1 1 1   17   22    9 o   81.730   2.2589  3037.25  161.717  2472.84  228.725  3601.45  228.681   73.954   3.4831   89.506   2.8774 -15.55193 4.517894 
1 1 1   17   22   10 o   22.993   1.7500  236.655   35.682  220.188   49.648  254.249   51.318   22.163   2.5229   23.824   2.4259 -1.661207 3.499974 
1 1 1   17   22   11 o   27.034   1.7380  328.703   41.367  277.195   58.006  382.009   59.010   24.853   2.6285   29.215   2.2747 -4.362034 3.476099 
1 1 1   17   22   12 o   34.976   1.6097  557.748   48.855  491.011   74.766  607.474   64.538   33.080   2.5454   36.873   1.9712 -3.792412 3.219398 
1 1 1   17   22   13 o   19.521   2.4223  170.857   41.988  170.857   41.988   0.0000   0.0000   19.521   2.4223  ?   ?       ?      ? 
1 1 1   17   22   14 o   29.942   2.3437  401.820   62.311  401.820   62.311   0.0000   0.0000   29.942   2.3437  ?   ?       ?      ? 
1 1 1   17   22   15 o   56.740   1.7967  1450.73   90.141  1393.82  132.100  1500.33  123.311   55.659   2.6729   57.820   2.4018 -2.161125 3.593458 
1 1 1   17   22   16 o   32.611   2.3677  462.731   58.449  521.749  122.642  445.387   66.485   33.725   4.0955   31.497   2.3772 2.227699 4.735372 
1 1 1   17   22   17 o   12.274   1.9603   66.613   20.573   93.152   33.627   50.738   26.008   14.130   2.7792   10.419   2.7652 3.710686 3.920561 
1 1 1   17   22   18 o   34.163   2.0671  538.648   59.433  560.432   74.111  499.392   99.488   35.274   2.3661   33.051   3.3900 2.223873 4.134118 
1 1 1   17   22   19 o   27.632   2.8153  346.580   69.075  346.580   69.075   0.0000   0.0000   27.632   2.8153  ?   ?       ?      ? 
1 1 1   17   22   20 o   18.695   1.8654  157.669   30.887  142.907   42.433  174.304   45.044   17.760   2.6907   19.630   2.5843 -1.869497 3.730705 
1 1 1   17   22   21 o   26.881   1.8012  325.988   42.643  337.260   65.017  317.478   56.491   27.258   2.6863   26.505   2.4003 0.7527981 3.602437 
1 1 1   17   22   22 o   11.912   3.2343   50.110   44.828   42.181   85.022   53.163   52.757   12.425   5.0079   11.399   4.0943 1.026186 6.468593 
1 1 1   17   22   23 o   17.087   3.4500  140.736   52.010  150.214   94.386  136.603   62.325   17.441   5.4738   16.734   4.2008 0.7065468 6.899953 
1 1 1   17   23    0 o   35.941   2.5136  600.133   76.293  570.951  119.464  620.232   99.143   35.011   3.9751   36.871   3.0776 -0.000000 0.000000 
1 1 1   17   23    1 o   63.612   2.4718  1832.56  128.956  1837.87  155.345  1820.79  231.278   63.982   2.7343   63.241   4.1186 0.7411079 4.943635 
1 1 1   17   23    2 o   14.055   2.6274   79.267   29.544   65.275   33.741  125.257   61.170   11.831   3.1542   16.279   4.2029 -4.447604 5.254856 
1 1 1   17   23    3 o   44.362   2.4799  891.025   96.445  883.084  148.231  896.855  127.004   44.124   3.7834   44.600   3.2070 -0.4758339 4.959701 
1 1 1   17   23    4 o   8.6210   1.7135   22.261   13.744   63.931   26.721   7.2707   16.027   11.711   2.6336   5.5310   2.1927 6.179824 3.426907 
1 1 1   17   23    5 o   20.897   2.2207  197.899   40.730  205.108   54.271  188.602   61.631   21.361   2.8612   20.432   3.3970 0.9288712 4.441437 
1 1 1   17   23    6 o   33.339   1.9022  507.095   54.270  465.921   87.437  532.895   69.216   32.166   3.0613   34.511   2.2587 -2.345249 3.804416 
1 1 1   17   23    7 o  113.992   2.7796  5907.19  281.323  5843.22  398.521  5970.74  397.185  113.358   3.9593  114.627   3.9023 -1.269012 5.559120 
1 1 1   17   23    8 o   81.636   2.6479  2893.45  179.718  3401.68  326.170  2671.89  215.358   86.299   4.2565   76.972   3.1510 9.327095 5.295884 
1 1 1   17   23    9 o   17.252   2.6469  199.324   30.886   21.263   88.973  223.722   32.934   12.107   5.0282   22.397   1.6560 -10.29013 5.293879 
1 1 1   17   23   10 f   66.053   1.9087  1960.53  111.854  1855.07  156.964  2069.33  159.436   64.233   2.7521   67.873   2.6455 -3.640533 3.817376 
1 1 1   17   23   11 o  104.098   2.5327  4916.11  234.084  4933.04  333.325  4899.65  328.810  104.263   3.6004  103.933   3.5629 0.3301773 5.065310 
1 1 1   17   23   12 o   67.256   2.7786  2036.09  165.939  2036.09  165.939   0.0000   0.0000   67.256   2.7786  ?   ?       ?      ? 
1 1 1   17   23   13 o   72.776   2.5483  2478.95  153.003  2617.34  188.117  2208.47  262.988   76.220   2.7795   69.331   4.2719 6.889404 5.096577 
1 1 1   17   23   14 o   61.993   2.3591  1773.32  122.409  1838.16  151.601  1651.87  207.492   63.890   2.6723   60.095   3.8885 3.795124 4.718174 
1 1 1   17   23   15 o   38.222   2.0261  670.855   67.622  571.137   99.728  755.722   92.002   35.475   3.1660   40.968   2.5291 -5.493217 4.052121 
1 1 1   17   23   16 o   32.462   2.1653  473.653   62.052  427.888   82.573  533.025   94.051   30.689   3.0302   34.236   3.0938 -3.546871 4.330591 
1 1 1   17   23   17 o   32.651   2.7126  491.043   75.918  500.288  125.073  485.649   95.529   32.725   4.3043   32.577   3.3025 0.1481438 5.425221 
1 1 1   17   23   18 o   30.189   1.5485  405.118   40.972  439.741   64.248  381.388   53.190   31.239   2.3162   29.138   2.0558 2.100906 3.096953 
1 1 1   17   23   19 o   34.677   1.6842  542.557   51.833  560.113   74.715  526.266   71.969   35.216   2.3894   34.139   2.3742 1.076908 3.368371 
1 1 1   17   23   20 o   21.684   2.2863  208.715   42.919  186.851   53.944  246.427   70.846   20.233   3.0026   23.135   3.4487 -2.902290 4.572597 
1 1 1   17   23   21 f   29.896   2.4951  393.660   56.080  450.951  118.906  377.271   63.597   30.931   4.3293   28.860   2.4818 2.071325 4.990232 
1 1 1   17   24    0 o   34.098   3.8067  540.820  111.577  540.820  111.577   0.0000   0.0000   34.098   3.8067   34.098   3.8067 -0.000000 0.000000 
1 1 1   17   24    1 o   30.891   2.1100  436.466   49.129  442.790   56.458  416.741   99.705   31.478   2.0199   30.305   3.7053 1.172651 4.220095 
1 1 1   17   24    2 f   67.688   2.8762  2089.18  172.304  2081.34  253.750  2095.89  234.711   67.496   4.2339   67.879   3.8941 -0.3831558 5.752428 
1 1 1   17   24    3 o   46.972   1.7495  991.343   72.685  1096.72  103.165  887.479  102.423   49.479   2.3482   44.466   2.5941 5.013252 3.499047 
1 1 1   17   24    4 o   31.635   1.9557  460.528   52.518  410.542   85.384  490.946   66.608   30.156   3.1887   33.113   2.2654 -2.957024 3.911491 
1 1 1   17   24    5 o   55.951   2.1797  1420.12  103.305  1383.85  173.156  1440.16  128.723   55.258   3.5291   56.645   2.5592 -1.387543 4.359370 
1 1 1   17   24    6 o   74.130   2.5149  2487.73  156.968  2479.33  193.449  2503.91  268.565   74.193   2.9364   74.066   4.0836 0.1262970 5.029754 
1 1 1   17   24    7 o   40.300   2.0852  751.422   70.400  798.285   87.909  667.626  117.552   42.207   2.3456   38.393   3.4482 3.813896 4.170386 
1 1 1   17   24    8 f   35.066   1.6928  551.134   52.689  572.805   75.259  530.301   73.790   35.745   2.3712   34.387   2.4167 1.358223 3.385679 
1 1 1   17   24    9 o   27.368   1.5431  332.391   36.873  319.623   47.574  351.601   58.354   26.734   2.0041   28.002   2.3469 -1.267784 3.086204 
1 1 1   17   24   10 o   47.677   4.0151  1040.17  169.978  1040.17  169.978   0.0000   0.0000   47.677   4.0151  ?   ?       ?      ? 
1 1 1   17   24   11 o   10.457   3.2922   49.111   34.113   49.111   34.113   0.0000   0.0000   10.457   3.2922  ?   ?       ?      ? 
1 1 1   17   24   12 o   24.499   2.0609  265.390   42.991  251.667   53.091  291.526   73.268   23.652   2.5280   25.346   3.2555 -1.694529 4.121796 
1 1 1   17   24   13 o   56.041   2.1513  1422.38  103.567  1416.37  130.834  1432.45  169.490   56.032   2.6297   56.049   3.4056 -0.1683807E-01 4.302675 
1 1 1   17   24   14 o   51.195   2.4263  1200.42  110.096  1212.83  151.746  1186.61  159.979   51.525   3.3167   50.865   3.5421 0.6606178 4.852558 
1 1 1   17   24   15 o   18.758   2.4736  187.761   35.971  224.331   43.674  110.638   63.425   22.326   2.2031   15.189   4.4296 7.136582 4.947182 
1 1 1   17   24   16 o   26.229   1.5776  307.489   35.886  299.768   45.798  319.770   57.758   25.842   1.9959   26.617   2.4438 -0.7754135 3.155292 
1 1 1   17   24   17 o   29.769   2.1823  414.626   55.766  454.658   72.636  357.154   87.031   31.687   2.5816   27.851   3.5192 3.835251 4.364552 
1 1 1   17   24   18 o   16.774   1.8221  130.159   24.310  131.507   29.330  127.199   43.455   17.112   1.9303   16.436   3.0909 0.6755028 3.644183 
1 1 1   17   24   19 o   6.5822   1.7501   14.027   14.218   5.8677   21.047   20.874   19.282   6.0172   2.4669   7.1472   2.4832 -1.129909 3.500272 
1 1 1   17   24   20 o   13.224   2.0188   93.218   23.179   41.311   38.846  121.918   28.885   9.9842   3.5210   16.463   1.9760 -6.478569 4.037529 
1 1 1   17   25    0 o   5.1617   2.3437   2.1090   23.834 -13.4662   42.668   9.1732   28.735   5.1448   3.4313   5.1786   3.1935 -0.000000 0.000000 
1 1 1   17   25    1 o   43.213   2.2111  844.153   84.616  855.039  115.995  831.772  123.707   43.540   3.0003   42.885   3.2486 0.6543465 4.422159 
1 1 1   17   25    2 o   19.692   1.7573  173.931   30.563  150.775   42.401  198.973   44.093   18.318   2.6069   21.066   2.3572 -2.748098 3.514587 
1 1 1   17   25    3 o   26.672   1.9122  320.820   43.898  316.621   71.168  323.400   55.771   26.486   3.0261   26.857   2.3387 -0.3703613 3.824473 
1 1 1   17   25    4 o   28.916   1.6986  378.401   43.042  309.388   60.937  447.115   60.805   26.233   2.6160   31.598   2.1672 -5.364798 3.397112 
1 1 1   17   25    5 o   57.600   1.8647  1494.53   95.212  1409.48  135.539  1577.39  133.778   55.953   2.7281   59.246   2.5430 -3.292820 3.729470 
1 1 1   17   25    6 f   20.303   1.8434  185.203   33.196  189.697   48.320  181.185   45.684   20.532   2.6504   20.075   2.5629 0.4572067 3.686847 
1 1 1   17   25    7 o   51.354   2.0776  1230.69   89.054  1325.30  111.329  1062.58  148.397   54.352   2.3068   48.357   3.4561 5.995522 4.155209 
1 1 1   17   25    8 o   48.481   2.0993  1093.66   87.027  1213.57  113.158  920.054  136.158   51.966   2.4524   44.995   3.4079 6.970692 4.198584 
1 1 1   17   25    9 o   73.277   2.9529  2428.71  192.135  2428.71  192.135   0.0000   0.0000   73.277   2.9529  ?   ?       ?      ? 
1 1 1   17   25   10 o   14.000   3.1408   92.407   38.083   92.407   38.083   0.0000   0.0000   14.000   3.1408  ?   ?       ?      ? 
1 1 1   17   25   11 o   48.532   2.6647  1083.17  113.641  1090.58  173.721  1077.62  150.248   48.554   4.0294   48.510   3.4881 0.4394531E-01 5.329468 
1 1 1   17   25   12 o   9.7771   2.4841   36.441   25.401   34.454   29.941   41.544   47.983   9.0418   3.0969   10.512   3.8850 -1.470600 4.968274 
1 1 1   17   25   13 o   33.142   2.2439  502.008   65.623  507.116   88.340  495.717   98.023   33.384   2.9801   32.900   3.3554 0.4841232 4.487770 
1 1 1   17   25   14 o   69.570   2.4775  2214.72  145.373  2196.26  179.394  2250.02  248.105   69.512   2.9065   69.628   4.0130 -0.1160660 4.954963 
1 1 1   17   25   15 o   12.026   2.0048   67.032   20.490   73.457   33.878   63.326   25.730   12.444   3.0820   11.608   2.5647 0.8361130 4.009520 
1 1 1   17   25   16 o   5.7153   1.6060  -7.9464   13.139   25.690   23.060 -24.1142   15.988   7.8711   2.7167   3.5595   1.7134 4.311631 3.211938 
1 1 1   17   25   17 o   20.315   1.8855  188.019   33.873  196.542   46.577  178.450   49.351   20.830   2.5182   19.800   2.8070 1.029547 3.771038 
1 1 1   17   25   18 f   12.523   3.2060   65.219   47.399   13.468   83.232   90.058   57.663   11.267   4.7825   13.779   4.2710 -2.511351 6.411947 
1 1 1   17   26    1 o   9.1021   2.2585   32.533   23.400   15.258   35.345   46.014   31.223   8.1058   3.2423   10.098   3.1448 -1.992473 4.516937 
1 1 1   17   26    2 o   22.463   2.4689  226.919   49.244   0.0000   0.0000  226.919   49.244  ?   ?    22.463   2.4689      ?      ? 
1 1 1   17   26    3 o   20.670   2.3963  195.438   39.288  202.598   71.719  192.368   46.961   20.670   4.0524   20.669   2.5587 0.8220673E-03 4.792614 
1 1 1   17   26    4 o   8.9241   2.0733   31.200   21.161   55.195   28.731   2.7522   31.284   10.862   2.9172   6.9866   2.9468 3.874972 4.146543 
1 1 1   17   26    5 o   24.574   1.7901  272.615   38.984  287.465   54.591  257.162   55.689   25.272   2.4327   23.876   2.6268 1.396048 3.580230 
1 1 1   17   26    6 o   33.565   1.7461  508.428   51.947  490.694   74.890  524.873   72.116   32.982   2.5572   34.148   2.3784 -1.165630 3.492257 
1 1 1   17   26    7 o   21.259   2.3409  214.099   40.880  227.157   51.563  192.001   67.078   22.425   2.5895   20.092   3.9004 2.332495 4.681793 
1 1 1   17   26    8 o   33.242   2.4762  498.876   73.092  498.876   73.092   0.0000   0.0000   33.242   2.4762  ?   ?       ?      ? 
1 1 1   17   26    9 o   50.208   2.1552  1134.50   92.252  1099.32  114.630  1199.16  155.419   49.285   2.6194   51.131   3.4232 -1.846310 4.310379 
1 1 1   17   26   10 o   15.535   2.4835  108.423   32.348   91.002   39.935  141.663   55.163   13.841   3.2965   17.228   3.7153 -3.386506 4.966935 
1 1 1   17   26   11 o   7.0901   2.1003   4.0773   22.524   17.745   26.960 -27.5122   40.987   7.5167   2.8824   6.6635   3.0556 0.8532348 4.200549 
1 1 1   17   26   12 o   30.090   2.4812  409.351   66.292   0.0000   0.0000  409.351   66.292  ?   ?    30.090   2.4812      ?      ? 
1 1 1   17   26   13 o   13.859   2.5586   85.714   30.623   70.409   37.515  116.275   53.011   12.187   3.3589   15.532   3.8606 -3.344584 5.117222 
1 1 1   17   26   14 o   27.435   1.9685  343.991   41.755  345.914   48.491  338.476   82.116   27.746   1.9683   27.123   3.4096 0.6222916 3.936902 
1 1 1   17   26   15 o   17.907   2.3726  143.882   34.555  132.988   41.520  168.432   62.327   17.100   2.7345   18.715   3.8781 -1.614565 4.745235 
1 1 1   17   26   16 f   8.3270   2.3230   20.301   22.902   22.565   26.345   13.298   46.340   7.8229   2.8809   8.8312   3.6450 -1.008352 4.646004 
1 1 1   17   27    0 o   81.744   4.4414  3074.09  320.202   0.0000   0.0000  3074.09  320.202   81.744   4.4414   81.744   4.4414 -0.000000 0.000000 
1 1 1   17   27    1 o   24.454   2.0802  251.460   42.609  214.712   51.011  336.281   77.498   21.779   2.6378   27.129   3.2172 -5.350023 4.160319 
1 1 1   17   27    2 o   19.975   2.0462  180.244   35.557  186.728   56.634  176.025   45.682   20.226   3.1534   19.723   2.6085 0.5030251 4.092418 
1 1 1   17   27    3 o   36.592   1.8881  612.946   59.907  573.188   93.695  640.440   77.915   35.490   2.9732   37.693   2.3280 -2.202557 3.776123 
1 1 1   17   27    4 o   22.776   1.8869  234.961   38.107  219.311   53.513  251.062   54.280   21.994   2.7401   23.558   2.5949 -1.563501 3.773787 
1 1 1   17   27    5 o   55.858   1.8170  1410.83   90.057  1413.90  125.125  1407.54  129.718   55.940   2.5190   55.775   2.6192 0.1652260 3.633994 
1 1 1   17   27    6 f   8.2109   2.7659   28.715   23.880   28.715   23.880   0.0000   0.0000   8.2109   2.7659  ?   ?       ?      ? 
1 1 1   17   27    7 o   45.456   2.2987  931.075   92.779  931.075   92.779   0.0000   0.0000   45.456   2.2987  ?   ?       ?      ? 
1 1 1   17   27    8 o   23.212   2.3619  260.541   44.132  285.297   55.284  217.052   73.275   25.123   2.4783   21.301   4.0214 3.821461 4.723729 
1 1 1   17   27    9 f   18.004   2.4944  157.068   37.232  169.551   46.615  135.072   61.876   19.324   2.7167   16.684   4.1843 2.640253 4.988873 
1 1 1   17   27   10 o   39.756   2.3929  731.573   83.798  815.991  116.859  642.219  120.228   42.237   3.1159   37.274   3.6325 4.962315 4.785830 
1 1 1   17   27   11 o   27.069   2.3071  356.626   51.124  405.291   64.227  272.470   84.460   29.942   2.4157   24.196   3.9312 5.746275 4.614130 
1 1 1   17   27   12 f   53.187   2.1512  1271.93   95.038  1233.48  114.880  1355.32  169.174   52.194   2.4788   54.180   3.5165 -1.985703 4.302337 
1 1 1   17   27   13 o   30.884   2.5402  448.788   60.897  426.221  117.497  457.076   71.207   30.020   4.4079   31.748   2.5260 -1.727856 5.080391 
1 1 1   17   28    0 o   9.1601   3.3111   56.414   35.083   40.702   53.942   67.931   46.185   8.2167   4.6954   10.104   4.6697 -0.000000 0.000000 
1 1 1   17   28    1 o   44.243   2.1423  903.304   79.589  925.447   98.588  861.871  134.861   45.239   2.4543   43.247   3.5119 1.991535 4.284507 
1 1 1   17   28    2 o   11.874   2.4493   66.009   24.968   66.009   24.968   0.0000   0.0000   11.874   2.4493  ?   ?       ?      ? 
1 1 1   17   28    3 f   26.795   1.9387  341.387   40.859  291.655   75.225  362.199   48.663   25.192   3.3629   28.399   1.9298 -3.206913 3.877301 
1 1 1   17   28    4 o   20.079   2.3606  160.359   39.154   52.069   47.752  382.529   68.397   11.121   3.9054   29.036   2.6529 -17.91489 4.721170 
1 1 1   17   28    5 o   19.127   4.9380  181.038   84.442  181.038   84.442   0.0000   0.0000   19.127   4.9380  ?   ?       ?      ? 
1 1 1   17   28    6 o   58.765   2.4466  1647.29  118.269  1765.13  145.917  1421.63  201.924   62.384   2.6342   55.146   4.1237 7.237598 4.893273 
1 1 1   17   28    7 o   35.349   2.1892  588.744   64.076  625.487   79.224  519.250  108.955   37.199   2.3985   33.499   3.6629 3.700428 4.378342 
1 1 1   17   28    8 o   28.535   2.4325  384.390   59.990  444.265   80.959  311.482   89.337   31.207   2.9217   25.864   3.8900 5.342718 4.864994 
1 1 1   17   28    9 o   41.565   2.4116  799.067   88.650  832.491  121.862  761.499  129.199   42.573   3.2236   40.556   3.5877 2.016953 4.823203 
1 1 1   17   28   10 o   35.557   2.0739  555.956   63.286  498.907   78.411  662.567  107.189   33.126   2.6658   37.987   3.1778 -4.861095 4.147877 
1 1 1   17   29    0 o   7.6269   3.1981   25.629   37.088   50.447   59.553   9.9053   47.402   8.9127   4.9967   6.3412   3.9929 -0.000000 0.000000 
1 1 1   17   29    1 o   43.549   1.6818  859.791   64.603  839.808   96.415  876.072   87.029   43.038   2.5229   44.059   2.2245 -1.021408 3.363607 
1 1 1   17   29    2 f   32.857   2.1913  506.683   59.211  529.553   72.406  460.515  102.876   34.213   2.3834   31.502   3.6779 2.711166 4.382624 
1 1 1   17   29    3 o   38.791   2.1271  678.232   73.266  678.232   73.266   0.0000   0.0000   38.791   2.1271  ?   ?       ?      ? 
1 1 1   17   29    4 o   61.872   3.9025  1787.11  214.396  1787.11  214.396   0.0000   0.0000   61.872   3.9025  ?   ?       ?      ? 
1 1 1   17   29    5 o   27.835   2.2090  353.793   51.253  350.807   62.490  359.930   89.586   27.809   2.5307   27.860   3.6214 -0.5079460E-01 4.417973 
1 1 1   18    0    1 o   16.940   2.2010  133.782   31.564  133.782   31.564   0.0000   0.0000   16.940   2.2010   16.940   2.2010 -0.000000 0.000000 
1 1 1   18    0    2 o   39.978   2.0361  715.391   71.849  715.391   71.849   0.0000   0.0000   39.978   2.0361   39.978   2.0361 -0.000000 0.000000 
1 1 1   18    0    3 o   45.613   2.1321  930.196   85.923  930.196   85.923   0.0000   0.0000   45.613   2.1321   45.613   2.1321 -0.000000 0.000000 
1 1 1   18    0    4 o   69.567   3.7051  2170.16  227.386  2170.16  227.386   0.0000   0.0000   69.567   3.7051   69.567   3.7051 -0.000000 0.000000 
1 1 1   18    0    5 o  234.894   10.127 24924.40  2103.26 24924.40  2103.26   0.0000   0.0000  234.894   10.127  234.894   10.127 -0.000000 0.000000 
1 1 1   18    0    6 o  289.908   12.476 38226.73  3198.14 38226.73  3198.14   0.0000   0.0000  289.908   12.476  289.908   12.476 -0.000000 0.000000 
1 1 1   18    0    7 o  160.364   7.0805 11557.83  1003.76 11557.83  1003.76   0.0000   0.0000  160.364   7.0805  160.364   7.0805 -0.000000 0.000000 
1 1 1   18    0    8 o  152.369   4.8231 10461.00  646.965 11490.34  914.581  9430.02  915.312  160.030   6.4602  144.707   7.1635 -0.000000 0.000000 
1 1 1   18    0    9 o   86.994   2.7115  3455.78  193.938  3586.54  237.277  3192.62  336.614   89.673   2.9875   84.315   4.5260 -0.000000 0.000000 
1 1 1   18    0   10 o  232.873   6.3031 24856.68  1212.04 25603.03  1484.25 23362.81  2099.86  238.944   7.0093  226.802   10.478 -0.000000 0.000000 
1 1 1   18    0   11 o   14.871   2.5590  123.520   26.633  136.710   32.109   94.429   47.683   17.127   2.2131   12.615   4.6148 -0.000000 0.000000 
1 1 1   18    0   12 o   29.288   2.0966  392.945   53.235  384.547   74.868  401.532   75.710   28.956   2.9846   29.620   2.9455 -0.000000 0.000000 
1 1 1   18    0   13 o   24.768   2.0046  295.441   38.824  321.956   48.395  247.566   65.029   26.679   2.0716   22.856   3.4325 -0.000000 0.000000 
1 1 1   18    0   14 o  144.366   4.6052  9414.11  586.615  8812.68  829.565 10015.65  829.631  139.645   6.7258  149.087   6.2925 -0.000000 0.000000 
1 1 1   18    0   15 o   6.6700   3.7864   25.784   34.774   25.784   34.774   0.0000   0.0000   6.6700   3.7864   6.6700   3.7864 -0.000000 0.000000 
1 1 1   18    0   16 o   5.2693   3.3022   6.5299   31.990   6.5299   31.990   0.0000   0.0000   5.2693   3.3022   5.2693   3.3022 -0.000000 0.000000 
1 1 1   18    0   17 o   49.693   3.2095  1113.43  140.261  1113.43  140.261   0.0000   0.0000   49.693   3.2095   49.693   3.2095 -0.000000 0.000000 
1 1 1   18    0   18 o   54.675   2.3812  1347.82  114.582  1338.19  162.961  1357.24  161.141   54.472   3.3996   54.878   3.3351 -0.000000 0.000000 
1 1 1   18    0   19 o   49.337   1.9145  1047.24   79.180  955.068   96.160  1241.35  139.542   46.149   2.3607   52.525   3.0147 -0.000000 0.000000 
1 1 1   18    0   20 o   18.480   1.8711  161.738   27.606  158.375   44.949  163.775   34.981   18.136   3.0504   18.823   2.1676 -0.000000 0.000000 
1 1 1   18    0   21 o   7.2635   2.7431   31.986   21.397   31.898   24.118   32.311   46.366   6.9758   3.3598   7.5511   4.3370 -0.000000 0.000000 
1 1 1   18    0   22 o   31.040   1.6990  375.207   41.679  305.289   47.947  591.420   84.315   25.938   2.1141   36.142   2.6604 -0.000000 0.000000 
1 1 1   18    0   23 o   26.245   1.5640  311.943   35.776  288.520   49.016  338.647   52.337   25.166   2.2340   27.324   2.1895 -0.000000 0.000000 
1 1 1   18    0   24 o   69.369   2.3655  2170.34  136.581  2180.39  167.637  2150.49  235.553   69.769   2.7153   68.970   3.8743 -0.000000 0.000000 
1 1 1   18    0   25 o   87.802   2.7144  3459.26  199.194  3429.16  244.413  3518.80  343.748   87.442   3.1572   88.163   4.4164 -0.000000 0.000000 
1 1 1   18    0   26 o   30.835   2.2668  430.497   61.292  430.497   61.292   0.0000   0.0000   30.835   2.2668   30.835   2.2668 -0.000000 0.000000 
1 1 1   18    0   27 o   41.425   2.0731  770.066   75.818  770.066   75.818   0.0000   0.0000   41.425   2.0731   41.425   2.0731 -0.000000 0.000000 
1 1 1   18    0   28 o   49.714   2.4090  1122.76  105.155  1081.99  147.336  1165.09  150.126   48.770   3.4416   50.658   3.3718 -0.000000 0.000000 
1 1 1   18    0   29 o   5.8010   2.6791  -7.4880   33.651   8.7016   50.825 -20.1244   44.903   6.5224   4.1184   5.0795   3.4276 -0.000000 0.000000 
1 1 1   18    0   30 o   29.116   2.4271  393.539   59.030  314.008   79.996  488.611   87.464   25.646   3.7465   32.586   3.0865 -0.000000 0.000000 
1 1 1   18    0   31 o   25.795   1.9397  292.215   35.231  280.760   39.537  336.376   77.631   24.897   1.8104   26.692   3.4310 -0.000000 0.000000 
1 1 1   18    0   32 o   45.039   1.9400  883.752   69.319  839.231   81.076  1004.74  133.655   43.183   2.1262   46.895   3.2455 -0.000000 0.000000 
1 1 1   18    0   33 o   14.978   2.7441  110.023   32.877  110.023   32.877   0.0000   0.0000   14.978   2.7441   14.978   2.7441 -0.000000 0.000000 
1 1 1   18    1    0 o   97.371   3.2615  4228.30  281.268  4228.30  281.268   0.0000   0.0000   97.371   3.2615   97.371   3.2615 -0.000000 0.000000 
1 1 1   18    1    1 o  200.227   4.3012 17947.17  764.354 17327.85  1081.05 18566.28  1080.87  196.744   6.1881  203.710   5.9755 -6.965973 8.602330 
1 1 1   18    1    2 o  112.826   2.5939  5679.59  259.091  5177.27  366.527  6181.27  366.294  107.815   3.8286  117.837   3.5008 -10.02184 5.187816 
1 1 1   18    1    3 o  213.278   4.5654 20382.08  864.512 20702.98  1222.94 20061.52  1222.27  214.971   6.4068  211.585   6.5057 3.386108 9.130789 
1 1 1   18    1    4 o  188.153   5.7808 15962.83  965.024 16697.44  1365.31 15229.41  1364.19  192.546   7.9857  183.761   8.3606 8.784637 11.56160 
1 1 1   18    1    5 o  170.090   5.2564 13011.95  793.847 13156.07  1123.25 12868.13  1122.09  171.042   7.3958  169.138   7.4714 1.904190 10.51285 
1 1 1   18    1    6 o   55.335   1.9557  1346.96   91.289  1409.65  157.329  1315.13  112.089   56.279   3.1483   54.390   2.3209 1.889172 3.911308 
1 1 1   18    1    7 o   58.869   1.9967  1504.58   99.393  1662.00  172.403  1426.22  121.642   61.104   3.1776   56.635   2.4189 4.468750 3.993480 
1 1 1   18    1    8 o  143.419   3.5379  8957.10  394.653  9692.97  789.730  8712.16  455.625  147.015   6.0497  139.822   3.6698 7.192520 7.075741 
1 1 1   18    1    9 o  171.720   3.3868 13126.29  506.853 13450.04  801.558 12910.60  654.260  173.374   5.2067  170.066   4.3326 3.308258 6.773586 
1 1 1   18    1   10 o  199.489   5.2228 17794.23  875.439 18497.46  1516.79 17442.96  1072.02  201.902   8.4606  197.077   6.1261 4.825043 10.44558 
1 1 1   18    1   11 f  106.004   3.1605  5167.16  275.953  5441.73  338.077  4619.04  477.668  110.489   3.4460  101.518   5.2990 8.971046 6.320962 
1 1 1   18    1   12 o  101.184   2.8714  4704.02  220.124  4832.50  254.306  4320.14  439.583  104.185   2.7490   98.184   5.0421 6.000237 5.742806 
1 1 1   18    1   13 o   85.490   1.9327  3264.87  143.609  3306.15  185.675  3203.40  226.559   86.192   2.4261   84.788   3.0093 1.404228 3.865426 
1 1 1   18    1   14 o   21.374   1.2513  196.051   22.563  181.893   27.445  225.570   39.629   20.229   1.5279   22.519   1.9819 -2.289429 2.502527 
1 1 1   18    1   15 o   50.843   1.9998  1171.25   83.888  1100.64  146.915  1205.41  102.184   49.646   3.3327   52.039   2.2114 -2.393620 3.999649 
1 1 1   18    1   16 o   30.465   1.8055  426.016   44.505  382.431   79.678  445.781   53.656   29.274   3.0652   31.656   1.9089 -2.381306 3.611035 
1 1 1   18    1   17 o   22.946   1.0191  233.472   20.651  269.177   30.017  201.390   28.454   24.608   1.3737   21.283   1.5057 3.325460 2.038182 
1 1 1   18    1   18 f   27.984   1.2511  348.382   31.080  359.770   44.361  337.402   43.558   28.434   1.7570   27.535   1.7816 0.8989773 2.502213 
1 1 1   18    1   19 o   59.617   2.1915  1632.19  108.593  1719.89  134.142  1465.43  184.976   62.091   2.4331   57.143   3.6456 4.947636 4.382922 
1 1 1   18    1   20 o   35.713   1.4066  568.031   44.411  565.855   60.013  570.666   66.031   35.643   1.8962   35.783   2.0782 -0.1395950 2.813296 
1 1 1   18    1   21 f   21.394   1.2375  206.458   23.196  180.149   34.201  228.869   31.565   20.109   1.9154   22.678   1.5675 -2.569605 2.475068 
1 1 1   18    1   22 o   36.128   1.1753  580.597   37.656  570.335   51.805  592.093   54.830   35.792   1.6301   36.464   1.6935 -0.6723061 2.350521 
1 1 1   18    1   23 o   77.032   1.6522  2650.63  112.993  2612.26  160.285  2688.52  159.311   76.473   2.3605   77.591   2.3123 -1.117729 3.304352 
1 1 1   18    1   24 o   44.471   1.2753  882.108   50.312  900.263   70.087  862.808   72.266   44.948   1.7561   43.994   1.8499 0.9538155 2.550695 
1 1 1   18    1   25 o   62.736   1.4758  1756.76   82.195  1802.47  117.002  1712.22  115.495   63.544   2.0737   61.928   2.1004 1.615479 2.951532 
1 1 1   18    1   26 o   43.205   1.5590  835.067   59.743  842.178   82.799  827.344   86.289   43.405   2.1483   43.005   2.2597 0.3995857 3.117954 
1 1 1   18    1   27 o   29.031   2.2374  372.994   57.087  431.372   88.793  331.862   74.532   30.922   3.2339   27.140   3.0927 3.781635 4.474703 
1 1 1   18    1   28 o   30.401   1.4345  405.257   38.018  453.760   61.031  374.501   48.599   31.845   2.1584   28.957   1.8901 2.888288 2.869005 
1 1 1   18    1   29 o   33.317   1.2231  493.862   35.186  502.916   57.057  488.306   44.697   33.541   1.9158   33.092   1.5211 0.4489365 2.446236 
1 1 1   18    1   30 o   28.724   1.4600  366.292   34.459  378.655   62.273  360.836   41.369   29.021   2.4166   28.426   1.6390 0.5950871 2.919956 
1 1 1   18    1   31 o   32.190   1.4020  465.398   39.936  461.126   58.816  469.052   54.399   32.038   2.0675   32.343   1.8942 -0.3046837 2.804029 
1 1 1   18    1   32 o   50.156   2.2998  1150.27   91.831  1151.70  173.201  1149.71  108.307   49.846   3.9133   50.466   2.4170 -0.6201248 4.599508 
1 1 1   18    1   33 o   59.033   1.9662  1588.46  102.758  1651.61  141.890  1518.81  149.014   60.335   2.6485   57.732   2.9069 2.602993 3.932495 
1 1 1   18    2    0 o  196.754   5.9842 17301.45  1043.29 17301.45  1043.29   0.0000   0.0000  196.754   5.9842  196.754   5.9842 -0.000000 0.000000 
1 1 1   18    2    1 f  214.121   4.5885 20550.60  871.847 19720.62  1233.08 21380.31  1232.88  209.756   6.6205  218.486   6.3549 -8.729675 9.176939 
1 1 1   18    2    2 o   99.887   2.3547  4446.68  208.424  4122.92  294.895  4769.83  294.617   96.240   3.4509  103.534   3.2047 -7.293968 4.709412 
1 1 1   18    2    3 o  133.257   3.5777  7819.30  401.621  8273.73  695.671  7592.12  491.867  136.008   5.7604  130.506   4.2446 5.502548 7.155320 
1 1 1   18    2    4 f  185.078   3.6574 15341.77  587.972 15104.29  929.926 15499.94  758.928  183.760   5.6992  186.396   4.5854 -2.635849 7.314823 
1 1 1   18    2    5 o  140.875   3.7106  8667.43  442.157  8238.07  541.703  9524.51  765.350  135.890   4.4894  145.859   5.9094 -9.968781 7.421272 
1 1 1   18    2    6 o   97.339   2.7234  4104.16  224.509  4609.74  389.262  3852.15  274.825  101.659   4.3123   93.018   3.3274 8.640450 5.446796 
1 1 1   18    2    7 o  134.894   4.2700  8158.07  511.339  8361.54  723.696  7955.22  722.592  136.589   5.9670  133.199   6.1095 3.390289 8.539969 
1 1 1   18    2    8 o   70.140   2.2903  2210.66  133.677  2132.29  232.023  2249.60  163.549   69.164   3.7781   71.116   2.5900 -1.952347 4.580583 
1 1 1   18    2    9 o  176.407   7.7275 14057.97  1210.43 14057.97  1210.43   0.0000   0.0000  176.407   7.7275  ?   ?       ?      ? 
1 1 1   18    2   10 o  117.478   2.6811  6156.83  279.501  6424.63  395.950  5890.85  394.603  120.036   3.7149  114.921   3.8670 5.115280 5.362289 
1 1 1   18    2   11 o   51.355   1.5882  1173.26   72.403  1150.98  102.903  1195.11  101.892   50.871   2.2781   51.839   2.2136 -0.9686470 3.176433 
1 1 1   18    2   12 o   48.455   1.5495  1044.27   66.661  1065.25   94.508  1023.50   94.039   48.940   2.1748   47.970   2.2078 0.9699059 3.099038 
1 1 1   18    2   13 o   82.652   1.8908  3048.57  135.558  3010.43  215.454  3073.55  174.404   82.197   2.9520   83.108   2.3634 -0.9109497 3.781503 
1 1 1   18    2   14 o   10.268   1.6701   50.818   13.767   54.834   16.015   39.452   26.941   11.106   1.6240   9.4297   2.9187 1.676324 3.340131 
1 1 1   18    2   15 o  103.448   2.4367  4782.13  223.621  5043.60  317.603  4525.08  314.909  106.268   3.3659  100.628   3.5244 5.639442 4.873421 
1 1 1   18    2   16 o  105.642   2.4801  4988.34  232.599  5123.77  330.342  4855.18  327.565  107.071   3.4746  104.214   3.5399 2.857201 4.960221 
1 1 1   18    2   17 o   37.859   1.3073  648.874   41.777  676.047   52.212  600.518   69.650   38.994   1.5080   36.724   2.1359 2.269775 2.614605 
1 1 1   18    2   18 o   68.298   2.2135  2121.62  114.150  2018.07  231.170  2155.01  131.270   67.043   3.8832   69.553   2.1255 -2.509956 4.426908 
1 1 1   18    2   19 o   90.866   2.6578  3617.67  203.667  3997.25  355.075  3431.55  248.633   94.187   4.2457   87.546   3.1984 6.640266 5.315600 
1 1 1   18    2   20 o   35.247   1.8568  547.435   53.913  575.288   97.395  535.130   64.736   35.845   3.0600   34.648   2.1042 1.196835 3.713631 
1 1 1   18    2   21 o   16.373   1.7098  118.048   24.682  134.857   37.685  105.421   32.662   17.379   2.4421   15.368   2.3936 2.011621 3.419528 
1 1 1   18    2   22 o   71.613   1.9655  2305.00  124.117  2621.90  175.888  1990.67  175.171   76.575   2.5868   66.651   2.9599 9.924484 3.930943 
1 1 1   18    2   23 o   51.305   1.5524  1198.19   67.642  1089.83  110.650  1262.85   85.472   49.372   2.5240   53.237   1.8081 -3.865349 3.104781 
1 1 1   18    2   24 o   60.157   1.6120  1605.58   84.297  1669.96  134.801  1564.24  108.025   61.106   2.4844   59.208   2.0547 1.897320 3.224030 
1 1 1   18    2   25 o   51.492   1.4967  1183.21   67.258  1188.29  105.416  1179.72   87.346   51.558   2.3026   51.426   1.9128 0.1319084 2.993477 
1 1 1   18    2   26 o   19.872   2.5595  183.855   42.235  174.997   69.952  188.936   52.982   19.244   4.2108   20.499   2.9107 -1.255713 5.118904 
1 1 1   18    2   27 o   47.750   1.9504  1005.48   70.283  1060.34  146.074  988.955   80.174   48.438   3.3963   47.062   1.9186 1.375919 3.900710 
1 1 1   18    2   28 o   26.774   1.1551  318.966   27.425  333.475   40.073  306.185   37.612   27.344   1.6505   26.204   1.6165 1.140284 2.310240 
1 1 1   18    2   29 o   52.004   1.4561  1178.36   64.059  1314.47  111.161  1110.68   78.383   54.139   2.3124   49.869   1.7701 4.269611 2.912108 
1 1 1   18    2   30 o   59.084   1.9327  1576.59  101.239  1472.06  142.827  1682.14  143.524   57.084   2.8178   61.084   2.6461 -3.999634 3.865479 
1 1 1   18    2   31 o   69.932   2.7154  2358.94  137.363  2441.50  156.456  2081.29  286.932   73.568   2.3951   66.297   4.8742 7.271126 5.430860 
1 1 1   18    2   32 o   51.238   1.3476  1159.65   60.311  1276.71   95.959  1083.22   77.540   53.307   2.0273   49.169   1.7760 4.137691 2.695203 
1 1 1   18    2   33 o   16.167   1.8722  127.077   24.521   98.147   39.697  144.927   31.182   14.374   3.1933   17.960   1.9553 -3.586356 3.744350 
1 1 1   18    3    0 o   95.472   4.5851  4084.09  386.653  4084.09  386.653   0.0000   0.0000   95.472   4.5851   95.472   4.5851 -0.000000 0.000000 
1 1 1   18    3    1 o   55.895   1.6302  1388.98   80.878  1342.67  114.229  1435.55  114.530   54.959   2.3407   56.830   2.2696 -1.871178 3.260385 
1 1 1   18    3    2 o   89.002   2.1566  3525.08  170.371  3418.21  240.936  3631.96  240.946   87.650   3.0957   90.355   3.0032 -2.704742 4.313102 
1 1 1   18    3    3 o  178.562   5.4676 14253.49  866.908 14253.49  866.908   0.0000   0.0000  178.562   5.4676  ?   ?       ?      ? 
1 1 1   18    3    4 o  113.003   3.3204  5867.55  308.964  6186.68  378.526  5230.54  534.793  117.863   3.6169  108.143   5.5693 9.719673 6.640721 
1 1 1   18    3    5 o   71.039   2.7383  2279.16  170.260  1897.30  246.051  2629.98  235.840   65.226   4.2483   76.852   3.4560 -11.62608 5.476520 
1 1 1   18    3    6 o  246.945   7.5764 27890.13  1660.45 26892.77  2348.37 28887.24  2348.09  242.397   10.911  251.493   10.515 -9.096695 15.15279 
1 1 1   18    3    7 o  202.685   4.8491 17951.13  764.777 19572.51  1530.67 17411.72  882.874  208.019   8.2869  197.351   5.0382 10.66747 9.698263 
1 1 1   18    3    8 o  167.766   4.1774 12511.31  540.125 12843.13  1081.70 12401.11  623.403  168.826   7.2158  166.706   4.2115 2.119934 8.354892 
1 1 1   18    3    9 o  162.906   3.5628 11882.01  514.572 12666.01  728.888 11103.04  726.548  168.307   4.8772  157.505   5.1950 10.80109 7.125676 
1 1 1   18    3   10 o   6.5909   1.8417   8.1304   16.395   19.565   23.783  -2.2264   22.634   7.4575   2.7386   5.7243   2.4633 1.733125 3.683422 
1 1 1   18    3   11 o   22.325   1.4609  221.277   28.934  234.718   41.764  208.873   40.122   22.976   2.0471   21.673   2.0848 1.302443 2.921869 
1 1 1   18    3   12 o  108.804   2.2925  5255.18  217.035  5384.97  344.951  5170.14  279.229  109.870   3.5358  107.738   2.9188 2.132294 4.584935 
1 1 1   18    3   13 f  132.801   2.9860  7892.06  352.030  8119.01  499.407  7667.92  496.298  134.711   4.1751  130.892   4.2702 3.818832 5.972083 
1 1 1   18    3   14 o   57.659   1.5018  1450.21   75.501  1630.15  121.202  1336.11   96.515   60.516   2.2556   54.803   1.9834 5.712677 3.003572 
1 1 1   18    3   15 o   43.419   1.6901  826.620   63.120  890.347  104.652  790.182   79.135   44.700   2.6367   42.138   2.1150 2.561798 3.380138 
1 1 1   18    3   16 o   70.563   2.3476  2242.74  136.862  2173.32  240.994  2275.78  166.278   69.668   3.8957   71.457   2.6206 -1.789497 4.695122 
1 1 1   18    3   17 o   75.812   2.7619  2564.75  185.920   0.0000   0.0000  2564.75  185.920  ?   ?    75.812   2.7619      ?      ? 
1 1 1   18    3   18 o   41.342   1.2954  758.267   46.472  772.438   74.361  749.185   59.530   41.647   2.0108   41.037   1.6337 0.6102448 2.590828 
1 1 1   18    3   19 f   62.335   2.1643  1723.20  112.351  1783.89  198.120  1694.43  136.405   63.055   3.5386   61.616   2.4932 1.438625 4.328652 
1 1 1   18    3   20 o   39.644   1.7291  647.464   55.506  835.841  107.660  579.263   64.779   43.234   2.8044   36.054   2.0235 7.180496 3.458215 
1 1 1   18    3   21 o   46.117   1.3769  937.061   55.646  1011.23   87.241  886.190   72.252   47.627   2.0629   44.606   1.8242 3.021790 2.753774 
1 1 1   18    3   22 o   44.016   1.4393  854.221   54.551  903.452   89.870  825.499   68.644   44.987   2.2498   43.045   1.7959 1.942116 2.878693 
1 1 1   18    3   23 o  109.507   3.1565  5565.75  259.599  5204.13  525.676  5682.38  298.542  106.442   5.5619  112.573   2.9867 -6.130630 6.313048 
1 1 1   18    3   24 o   64.632   1.6699  1856.11   93.801  1918.61  149.885  1815.87  120.263   65.481   2.5779   63.783   2.1234 1.697159 3.339811 
1 1 1   18    3   25 o   21.339   1.6450  213.758   28.382  177.648   49.660  231.275   34.587   19.898   2.8106   22.779   1.7100 -2.880867 3.289946 
1 1 1   18    3   26 o   67.743   3.9050  2084.33  234.893  2084.33  234.893   0.0000   0.0000   67.743   3.9050  ?   ?       ?      ? 
1 1 1   18    3   27 o   31.232   1.8128  394.151   42.909  524.095   93.138  359.138   48.346   34.105   3.0756   28.359   1.9199 5.745573 3.625610 
1 1 1   18    3   28 o   47.759   1.3994  1019.55   59.280  1081.41   84.337  959.138   83.341   49.198   1.9306   46.319   2.0264 2.879574 2.798784 
1 1 1   18    3   29 o   40.684   1.4877  728.035   52.751  807.735   84.645  677.423   67.452   42.448   2.2457   38.919   1.9518 3.528835 2.975390 
1 1 1   18    3   30 o   23.699   1.5463  239.134   31.173  297.626   54.297  210.376   38.073   25.727   2.3769   21.672   1.9785 4.055031 3.092552 
1 1 1   18    3   31 o   23.866   1.3926  244.963   28.884  323.193   46.554  196.000   36.830   26.836   1.9537   20.895   1.9850 5.941196 2.785175 
1 1 1   18    3   32 o   53.321   1.4746  1271.15   69.460  1465.62  102.209  1104.25   94.685   57.111   2.0155   49.531   2.1529 7.580017 2.949104 
1 1 1   18    3   33 o   45.887   1.6133  953.909   64.931  975.545   85.987  925.205   99.044   46.558   2.0800   45.217   2.4668 1.341095 3.226693 
1 1 1   18    4    0 o   49.563   2.2613  1107.83   97.965  1252.02  139.682  968.247  137.434   52.823   3.0002   46.303   3.3843 -0.000000 0.000000 
1 1 1   18    4    1 o   85.032   2.9702  3223.86  224.202  3136.37  316.975  3311.45  317.164   83.873   4.2562   86.191   4.1441 -2.318695 5.940449 
1 1 1   18    4    2 o   90.996   3.1248  3697.24  252.077  3461.19  356.774  3932.54  356.208   88.079   4.5618   93.913   4.2716 -5.834244 6.249558 
1 1 1   18    4    3 o   96.574   2.8187  4156.97  227.474  4155.41  395.204  4157.75  278.173   96.498   4.6123   96.650   3.2414 -0.1518021 5.637341 
1 1 1   18    4    4 o  145.609   3.9426  9474.74  480.292  9519.69  833.219  9452.37  587.767  145.680   6.4413  145.538   4.5482 0.1420288 7.885244 
1 1 1   18    4    5 o  125.730   4.0309  7077.65  449.993  7022.46  637.359  7132.50  635.418  125.236   5.7315  126.225   5.6693 -0.9888458 8.061718 
1 1 1   18    4    6 o   56.561   1.9099  1422.61   82.594  1424.14  166.586  1422.11   95.107   56.553   3.3174   56.569   1.8934 -0.1642609E-01 3.819723 
1 1 1   18    4    7 o  126.677   3.5590  7254.89  374.690  6945.41  650.281  7408.71  458.442  124.467   5.8838  128.887   4.0058 -4.420135 7.118011 
1 1 1   18    4    8 o  109.424   3.5841  5355.95  348.156  5513.86  494.182  5200.33  490.572  111.034   5.0124  107.813   5.1244 3.220879 7.168255 
1 1 1   18    4    9 o   24.172   1.4461  259.811   30.990  258.696   45.047  260.813   42.701   24.122   2.1031   24.223   1.9853 -0.1003437 2.892158 
1 1 1   18    4   10 o   39.334   1.4293  690.287   49.743  733.937   69.062  643.232   71.706   40.633   1.9141   38.034   2.1232 2.599083 2.858674 
1 1 1   18    4   11 o  133.625   2.7214  7944.55  316.416  8100.10  502.298  7842.22  407.412  134.636   4.2016  132.614   3.4599 2.022781 5.442807 
1 1 1   18    4   12 o  188.786   4.6745 15884.85  680.120 16529.18  1364.88 15672.01  784.448  190.514   8.0683  187.059   4.7228 3.455963 9.348922 
1 1 1   18    4   13 o   29.965   1.8313  431.702   38.965  347.189   82.113  456.263   44.267   27.891   3.3156   32.039   1.5560 -4.147930 3.662566 
1 1 1   18    4   14 o   33.678   1.6471  488.960   41.648  535.243   88.118  475.647   47.260   34.647   2.8642   32.709   1.6272 1.938465 3.294194 
1 1 1   18    4   15 f  107.281   3.5333  5144.04  336.583   0.0000   0.0000  5144.04  336.583  ?   ?   107.281   3.5333      ?      ? 
1 1 1   18    4   16 o   21.581   1.7993  196.424   31.956  237.256   59.508  179.877   37.882   23.060   2.9063   20.102   2.1223 2.958025 3.598694 
1 1 1   18    4   17 o   37.959   1.4574  621.335   44.363  688.932   85.047  596.065   51.998   39.310   2.4365   36.608   1.5997 2.701946 2.914704 
1 1 1   18    4   18 o   88.743   2.7971  3606.40  204.150  3354.58  358.158  3727.59  248.465   86.190   4.6798   91.295   3.0650 -5.105148 5.594205 
1 1 1   18    4   19 o   93.250   4.5530  3930.11  376.993   0.0000   0.0000  3930.11  376.993  ?   ?    93.250   4.5530      ?      ? 
1 1 1   18    4   20 o   46.602   2.1934  968.493   90.760   0.0000   0.0000  968.493   90.760  ?   ?    46.602   2.1934      ?      ? 
1 1 1   18    4   21 o   23.276   1.6905  240.414   29.766  244.718   61.193  239.080   34.068   23.378   2.9479   23.174   1.6556 0.2034874 3.380993 
1 1 1   18    4   22 o   13.053   2.4188   67.731   21.288   94.818   58.447   63.588   22.858   14.368   4.2692   11.737   2.2753 2.630440 4.837695 
1 1 1   18    4   23 o   72.627   2.3941  2345.23  144.588  2451.30  256.126  2295.61  175.169   73.659   3.9160   71.595   2.7554 2.063599 4.788264 
1 1 1   18    4   24 o   45.780   2.1198  972.810   76.155  869.198  142.976  1013.85   89.982   43.900   3.6679   47.660   2.1263 -3.760181 4.239617 
1 1 1   18    4   25 o   65.952   3.8507  1971.26  225.502  1971.26  225.502   0.0000   0.0000   65.952   3.8507  ?   ?       ?      ? 
1 1 1   18    4   26 o   27.656   1.6206  340.627   39.509  355.620   60.098  329.214   52.432   28.179   2.4019   27.134   2.1762 1.045238 3.241173 
1 1 1   18    4   27 o   40.519   1.4290  674.284   44.624  856.403   93.662  620.806   50.755   43.715   2.4130   37.323   1.5315 6.391541 2.857939 
1 1 1   18    4   28 o   49.460   1.4504  1046.76   60.304  1239.73  107.220  957.478   72.933   52.605   2.2954   46.314   1.7735 6.290745 2.900714 
1 1 1   18    4   29 o   16.772   1.7066  120.022   24.202  146.973   42.683  107.251   29.381   18.070   2.6602   15.474   2.1384 2.596414 3.413110 
1 1 1   18    4   30 o   24.238   1.9649  263.235   42.289  263.235   42.289   0.0000   0.0000   24.238   1.9649  ?   ?       ?      ? 
1 1 1   18    4   31 o   11.288   1.7244   59.323   16.735   55.209   22.646   64.272   24.839   10.856   2.4120   11.720   2.4650 -0.8637314 3.448765 
1 1 1   18    4   32 o   31.614   1.5659  456.181   43.254  492.642   57.829  409.881   65.167   33.116   1.9667   30.112   2.4373 3.003624 3.131775 
1 1 1   18    4   33 o   45.324   1.6025  925.815   63.968  916.982   85.047  937.322   97.068   45.120   2.1228   45.527   2.4012 -0.4067383 3.204950 
1 1 1   18    5    0 o  187.207   5.1057 15994.52  789.404 16512.61  967.196 14960.76  1366.22  192.227   5.6777  182.187   8.4873 -0.000000 0.000000 
1 1 1   18    5    1 o   67.871   2.0996  2043.50  109.279  2037.55  125.938  2061.64  219.857   67.708   2.0947   68.033   3.6394 -0.3250656 4.199204 
1 1 1   18    5    2 o   80.837   2.4532  2880.80  166.331  2823.08  203.153  2998.18  289.698   79.659   2.8721   82.015   3.9780 -2.355621 4.906499 
1 1 1   18    5    3 o  140.547   3.1084  8813.81  387.901  8707.45  549.132  8919.74  548.018  139.696   4.4270  141.398   4.3648 -1.702454 6.216887 
1 1 1   18    5    4 o  140.262   3.7729  8704.47  445.269  8508.01  545.456  9096.90  770.902  138.074   4.4490  142.450   6.0947 -4.375977 7.545809 
1 1 1   18    5    5 o  113.015   3.1220  5613.06  297.635  5429.38  364.760  5979.01  514.862  110.377   3.7217  115.652   5.0136 -5.275169 6.243993 
1 1 1   18    5    6 o   46.257   1.8288  979.437   62.715  901.483  129.403  1003.37   71.698   44.994   3.2389   47.520   1.6992 -2.525566 3.657587 
1 1 1   18    5    7 o   76.693   2.3484  2574.22  151.517  2760.61  264.033  2482.70  185.013   78.690   3.7788   74.695   2.7895 3.995369 4.696852 
1 1 1   18    5    8 o   38.173   1.8068  649.762   56.969  644.030  101.013  652.436   68.988   38.035   2.9909   38.311   2.0280 -0.2756462 3.613662 
1 1 1   18    5    9 o   99.832   2.8652  4402.22  239.340  4587.35  418.887  4312.49  291.632  101.288   4.6575   98.376   3.3386 2.911552 5.730474 
1 1 1   18    5   10 o  107.682   2.8888  5145.19  238.078  5245.55  481.297  5112.68  273.940  108.212   5.0090  107.153   2.8792 1.059021 5.777548 
1 1 1   18    5   11 o   56.804   1.9022  1434.55   95.943   0.0000   0.0000  1434.55   95.943  ?   ?    56.804   1.9022      ?      ? 
1 1 1   18    5   12 o   63.446   2.1121  1821.95  100.455  1741.92  205.999  1846.92  115.064   62.451   3.7149   64.441   2.0109 -1.990845 4.224211 
1 1 1   18    5   13 o   38.486   1.7762  679.328   48.941  626.592  105.973  693.625   55.178   37.471   3.1850   39.501   1.5731 -2.030132 3.552351 
1 1 1   18    5   14 o   69.023   2.7231  2152.16  165.254  1879.93  239.667  2398.89  228.165   64.776   4.1668   73.270   3.5070 -8.493568 5.446271 
1 1 1   18    5   15 o   76.221   2.8102  2602.76  190.063  2573.07  273.039  2630.67  264.732   75.785   4.0575   76.657   3.8893 -0.8715363 5.620466 
1 1 1   18    5   16 o   33.587   1.8132  526.468   43.807  462.799   93.014  544.617   49.659   32.179   3.2553   34.996   1.5981 -2.817226 3.626426 
1 1 1   18    5   17 o   16.988   1.3041  127.510   19.366  133.635   30.481  123.364   25.078   17.324   1.9815   16.652   1.6961 0.6725674 2.608280 
1 1 1   18    5   18 o   38.520   1.7965  667.061   51.113  653.389  107.674  671.039   58.074   38.208   3.1738   38.833   1.6842 -0.6253357 3.592974 
1 1 1   18    5   19 o   87.889   3.0686  3458.25  239.479   0.0000   0.0000  3458.25  239.479  ?   ?    87.889   3.0686      ?      ? 
1 1 1   18    5   20 o   72.399   2.4676  2385.34  146.608  2269.03  259.877  2439.64  177.560   70.923   4.1266   73.874   2.7069 -2.950943 4.935203 
1 1 1   18    5   21 o   62.667   2.1876  1800.42  101.811  1687.27  210.179  1835.11  116.375   61.179   3.8690   64.154   2.0429 -2.975163 4.375259 
1 1 1   18    5   22 o   27.479   1.4336  337.600   32.867  334.171   57.133  339.297   40.182   27.353   2.3523   27.604   1.6394 -0.2515297 2.867216 
1 1 1   18    5   23 o   49.820   2.1089  1125.29   83.631  1086.48  156.801  1140.71   98.868   49.095   3.5969   50.544   2.2029 -1.448700 4.217855 
1 1 1   18    5   24 o   37.656   1.9701  660.915   50.268  595.851  116.054  675.941   55.772   36.353   3.5953   38.958   1.6122 -2.605057 3.940217 
1 1 1   18    5   25 o   26.099   2.2897  292.647   51.683  375.662   85.795  245.362   64.751   28.854   3.3486   23.344   3.1238 5.510693 4.579494 
1 1 1   18    5   26 o  117.922   3.2087  6224.17  291.211  6660.63  588.224  6082.47  335.166  119.727   5.5331  116.118   3.2507 3.609207 6.417317 
1 1 1   18    5   27 o   17.345   2.1671  116.270   19.997  168.978   66.268  110.990   20.975   18.909   4.0676   15.782   1.4968 3.127028 4.334217 
1 1 1   18    5   28 o   26.581   2.2613  316.511   53.371   0.0000   0.0000  316.511   53.371  ?   ?    26.581   2.2613      ?      ? 
1 1 1   18    5   29 o   35.014   2.0498  561.743   58.293  532.144  105.025  574.921   70.079   34.215   3.4570   35.812   2.2038 -1.597248 4.099667 
1 1 1   18    5   30 o   25.775   3.5442  304.293   81.117  304.293   81.117   0.0000   0.0000   25.775   3.5442  ?   ?       ?      ? 
1 1 1   18    5   31 o   49.366   2.0543  1107.44   88.875  1107.74  116.745  1107.03  137.063   49.467   2.6579   49.266   3.1332 0.2005043 4.108694 
1 1 1   18    5   32 f   40.216   1.7370  722.771   61.652  821.662   93.482  646.652   82.016   42.617   2.4703   37.815   2.4426 4.802200 3.474024 
1 1 1   18    5   33 o   11.100   2.4748   58.083   28.022   31.627   47.300   72.389   34.783   9.8639   3.8086   12.336   3.1611 -2.471817 4.949505 
1 1 1   18    6    0 o   63.109   2.5105  1786.49  139.609  1848.54  200.594  1728.20  194.424   64.182   3.5445   62.036   3.5563 -0.000000 0.000000 
1 1 1   18    6    1 o  107.601   2.8810  5151.53  275.258  5151.53  275.258   0.0000   0.0000  107.601   2.8810  ?   ?       ?      ? 
1 1 1   18    6    2 o   45.707   1.8098  948.741   60.539  964.346   68.709  894.573  128.010   46.589   1.6609   44.826   3.2161 1.762474 3.619659 
1 1 1   18    6    3 o   56.994   1.5082  1439.29   74.833  1420.75   96.437  1467.36  118.640   56.541   1.9209   57.447   2.3258 -0.9065742 3.016486 
1 1 1   18    6    4 o  125.047   2.5668  6950.46  279.379  7054.37  442.612  6881.65  360.203  125.778   3.9631  124.315   3.2632 1.462112 5.133642 
1 1 1   18    6    5 o  128.473   3.6245  7468.81  386.462  7136.59  672.080  7632.92  472.368  126.135   6.0006  130.810   4.0668 -4.674286 7.248918 
1 1 1   18    6    6 o  107.999   3.5558  5197.59  340.986   0.0000   0.0000  5197.59  340.986  ?   ?   107.999   3.5558      ?      ? 
1 1 1   18    6    7 o  115.677   5.3058  5992.23  544.983   0.0000   0.0000  5992.23  544.983  ?   ?   115.677   5.3058      ?      ? 
1 1 1   18    6    8 o  129.097   5.8247  7481.48  667.687   0.0000   0.0000  7481.48  667.687  ?   ?   129.097   5.8247      ?      ? 
1 1 1   18    6    9 o  123.645   3.9546  6824.96  434.174   0.0000   0.0000  6824.96  434.174  ?   ?   123.645   3.9546      ?      ? 
1 1 1   18    6   10 o  153.834   3.9213 10581.35  462.427 10720.24  930.192 10535.76  532.949  154.059   6.7998  153.608   3.9074 0.4511566 7.842550 
1 1 1   18    6   11 o   17.318   1.9650  128.923   26.419  151.500   51.549  120.880   30.767   18.151   3.3209   16.486   2.1018 1.665051 3.930100 
1 1 1   18    6   12 f   87.003   2.7352  3445.75  195.945  3219.44  343.724  3554.71  238.491   84.724   4.5690   89.282   3.0083 -4.558235 5.470407 
1 1 1   18    6   13 o   32.369   1.4380  461.664   38.424  478.425   68.949  454.113   46.276   32.779   2.3689   31.960   1.6307 0.8191013 2.875920 
1 1 1   18    6   14 o  171.251   4.6352 13294.97  662.669 13397.31  1153.38 13244.55  809.640  171.082   7.5925  171.421   5.3192 -0.3386688 9.270360 
1 1 1   18    6   15 o   84.637   3.0676  3229.60  229.447  2945.40  329.828  3496.11  319.398   80.958   4.5882   88.315   4.0730 -7.357399 6.135209 
1 1 1   18    6   16 o   75.641   2.3323  2567.99  134.110  2542.14  271.738  2576.31  154.198   75.241   4.0673   76.040   2.2838 -0.7985611 4.664624 
1 1 1   18    6   17 o   65.955   2.0856  1937.75  122.143   0.0000   0.0000  1937.75  122.143  ?   ?    65.955   2.0856      ?      ? 
1 1 1   18    6   18 o   46.885   2.2249  980.037   92.624   0.0000   0.0000  980.037   92.624  ?   ?    46.885   2.2249      ?      ? 
1 1 1   18    6   19 o  105.632   5.0756  5070.71  476.069   0.0000   0.0000  5070.71  476.069  ?   ?   105.632   5.0756      ?      ? 
1 1 1   18    6   20 o   31.095   1.7570  448.008   46.642  352.999   71.491  518.416   61.543   28.087   2.8666   34.104   2.0323 -6.016939 3.513926 
1 1 1   18    6   21 o   66.114   2.2305  1896.95  122.441  2142.68  221.264  1788.49  147.000   68.990   3.6119   63.238   2.6179 5.752144 4.460901 
1 1 1   18    6   22 o   67.414   2.3261  2014.62  129.295  2115.31  232.988  1969.81  155.424   68.473   3.8321   66.355   2.6379 2.117729 4.652238 
1 1 1   18    6   23 o   33.775   1.5407  506.181   43.173  518.198   76.492  500.564   52.299   34.034   2.5311   33.516   1.7574 0.5181046 3.081383 
1 1 1   18    6   24 o   40.540   2.0230  726.600   66.304  763.358  123.743  711.796   78.529   41.165   3.3854   39.916   2.2157 1.249516 4.045976 
1 1 1   18    6   25 o   32.060   1.8449  409.957   44.506  561.426   98.169  370.770   49.932   35.304   3.1316   28.817   1.9514 6.486774 3.689849 
1 1 1   18    6   26 o   19.446   2.3344  161.722   27.185  191.528   75.032  157.219   29.166   20.118   4.3286   18.774   1.7496 1.343988 4.668851 
1 1 1   18    6   27 o   86.984   2.8510  3458.08  206.492  3428.63  359.523  3472.58  252.248   86.298   4.6918   87.670   3.2403 -1.372658 5.702016 
1 1 1   18    6   28 f   48.123   2.3575  1038.72  100.738   0.0000   0.0000  1038.72  100.738  ?   ?    48.123   2.3575      ?      ? 
1 1 1   18    6   29 o   62.329   2.5130  1833.77  125.208  1615.04  226.528  1929.99  150.244   59.179   4.3109   65.479   2.5841 -6.299946 5.026098 
1 1 1   18    6   30 o   8.8121   2.6254   2.6288   36.561 -47.6362   62.395   28.911   45.118   8.0123   3.7085   9.6119   3.7173 -1.599551 5.250827 
1 1 1   18    6   32 o   32.562   2.2341  478.224   57.054  500.804  111.423  470.201   66.422   32.849   3.8201   32.275   2.3177 0.5737839 4.468190 
1 1 1   18    6   33 o   38.556   2.3780  688.595   76.845  673.706  131.461  696.323   94.711   37.995   3.8966   39.116   2.7268 -1.121147 4.755959 
1 1 1   18    7    0 o   48.320   3.2928  1052.51  139.774  1052.51  139.774   0.0000   0.0000   48.320   3.2928   48.320   3.2928 -0.000000 0.000000 
1 1 1   18    7    1 o   60.409   2.1654  1647.57  108.038  1689.67  131.575  1560.43  189.285   61.641   2.4039   59.177   3.6023 2.464352 4.330749 
1 1 1   18    7    2 o  120.263   3.3223  6399.02  335.354  6273.27  409.989  6653.26  582.943  118.613   3.8927  121.914   5.3850 -3.300339 6.644685 
1 1 1   18    7    3 o  133.912   2.7236  7977.19  317.486  8088.21  502.711  7903.54  409.481  134.630   4.2052  133.194   3.4623 1.436905 5.447158 
1 1 1   18    7    4 o  105.697   2.8207  4907.28  229.445  5135.82  463.105  4832.93  264.144  107.183   4.8660  104.210   2.8546 2.973038 5.641475 
1 1 1   18    7    5 o  145.056   3.2198  9400.71  414.676  9254.64  586.848  9546.38  586.034  143.922   4.5921  146.189   4.5147 -2.266266 6.439686 
1 1 1   18    7    6 o  102.324   2.7732  4659.71  251.965   0.0000   0.0000  4659.71  251.965  ?   ?   102.324   2.7732      ?      ? 
1 1 1   18    7    7 o   59.818   2.3884  1591.65  126.858   0.0000   0.0000  1591.65  126.858  ?   ?    59.818   2.3884      ?      ? 
1 1 1   18    7    8 o   37.860   2.0314  637.320   68.291   0.0000   0.0000  637.320   68.291  ?   ?    37.860   2.0314      ?      ? 
1 1 1   18    7    9 f   79.665   4.0129  2834.69  283.865   0.0000   0.0000  2834.69  283.865  ?   ?    79.665   4.0129      ?      ? 
1 1 1   18    7   10 o   78.060   2.5045  2745.57  161.580  2645.45  283.956  2793.51  196.495   76.923   4.1573   79.198   2.7942 -2.274307 5.009015 
1 1 1   18    7   11 o   43.016   1.8207  827.404   58.171  818.114  121.939  830.141   66.188   42.822   3.2069   43.211   1.7251 -0.3886948 3.641472 
1 1 1   18    7   12 o   33.716   1.8444  534.908   43.074  461.327   95.672  553.615   48.239   32.141   3.3523   35.291   1.5394 -3.149529 3.688858 
1 1 1   18    7   13 o   74.263   2.3550  2518.44  130.583  2359.59  267.751  2568.02  149.578   72.570   4.1551   75.955   2.2178 -3.384399 4.709991 
1 1 1   18    7   14 o   26.581   2.0699  310.953   48.501  366.300   73.335  267.923   64.663   28.657   2.8820   24.505   2.9718 4.152103 4.139726 
1 1 1   18    7   15 o   31.113   1.6793  423.888   34.716  442.664   85.443  420.176   37.993   31.481   3.0566   30.744   1.3917 0.7366562 3.358549 
1 1 1   18    7   16 o   33.265   1.5065  499.935   40.698  475.385   73.569  510.760   48.854   32.644   2.5381   33.885   1.6237 -1.240608 3.012993 
1 1 1   18    7   17 f   67.610   2.1247  2036.82  127.553   0.0000   0.0000  2036.82  127.553  ?   ?    67.610   2.1247      ?      ? 
1 1 1   18    7   18 o   34.565   1.8528  532.041   56.864   0.0000   0.0000  532.041   56.864  ?   ?    34.565   1.8528      ?      ? 
1 1 1   18    7   19 o   86.250   3.0941  3332.41  236.960   0.0000   0.0000  3332.41  236.960  ?   ?    86.250   3.0941      ?      ? 
1 1 1   18    7   20 o   25.271   2.3242  349.793   37.599  201.847   77.698  395.031   42.965   20.752   4.3555   29.789   1.6243 -9.037649 4.648496 
1 1 1   18    7   21 o   50.498   1.8858  1120.92   81.103  1210.77  137.777  1073.27  100.327   51.970   2.9856   49.026   2.3047 2.944386 3.771683 
1 1 1   18    7   22 o   22.929   2.0172  215.984   32.735  269.309   77.251  204.312   36.140   24.450   3.5582   21.407   1.9013 3.043098 4.034309 
1 1 1   18    7   23 f   38.958   2.0864  683.024   65.273  675.371  121.382  686.138   77.420   38.719   3.5306   39.198   2.2243 -0.4790840 4.172850 
1 1 1   18    7   24 o   32.329   2.4002  479.380   67.437  424.253  102.821  520.995   89.335   30.609   3.7832   34.050   2.9548 -3.440948 4.800322 
1 1 1   18    7   25 o   33.663   1.9665  482.220   49.444  559.678  106.635  461.005   55.806   35.196   3.4121   32.131   1.9560 3.065323 3.932987 
1 1 1   18    7   26 o   64.724   2.3766  1888.17  125.386  1906.41  228.268  1880.28  150.049   64.720   3.9721   64.728   2.6107 -0.7164001E-02 4.753241 
1 1 1   18    7   27 o   40.935   2.0662  741.322   64.737  781.627  131.740  728.491   74.330   41.511   3.5741   40.360   2.0741 1.150551 4.132351 
1 1 1   18    7   28 o   80.024   2.9631  2891.16  210.549   0.0000   0.0000  2891.16  210.549  ?   ?    80.024   2.9631      ?      ? 
1 1 1   18    7   29 o   33.926   1.7196  518.775   51.368  510.092   77.450  525.594   68.637   33.642   2.5927   34.211   2.2595 -0.5689125 3.439144 
1 1 1   18    7   30 o   17.967   1.8602  143.432   27.716  153.673   49.604  138.783   33.419   18.367   3.0416   17.567   2.1425 0.7996960 3.720403 
1 1 1   18    7   31 o   23.191   1.8400  247.003   36.465  229.749   59.112  257.602   46.330   22.461   2.9639   23.922   2.1812 -1.460451 3.679922 
1 1 1   18    7   32 o   21.777   1.9376  211.126   37.023  245.008   58.075  187.927   48.055   23.204   2.8186   20.349   2.6595 2.854862 3.875250 
1 1 1   18    8    1 o   11.777   2.0127   63.827   20.838   56.063   28.580   72.638   30.447   11.024   2.8859   12.530   2.8063 -1.506471 4.025427 
1 1 1   18    8    2 o  114.405   2.4136  5841.67  239.876  5780.55  379.820  5882.21  309.385  113.864   3.7567  114.946   3.0313 -1.081894 4.827147 
1 1 1   18    8    3 o   10.177   1.3896   47.700   12.118   42.066   18.427   51.993   16.085   9.5363   2.2180   10.817   1.6747 -1.280701 2.779254 
1 1 1   18    8    4 o   57.449   1.6841  1469.84   85.758  1374.73  121.560  1564.07  121.001   55.593   2.4626   59.305   2.2978 -3.712189 3.368114 
1 1 1   18    8    5 o   51.102   1.8345  1174.93   72.533  1135.41  142.424  1188.77   84.282   50.487   3.1770   51.717   1.8354 -1.229851 3.669056 
1 1 1   18    8    6 o  181.825   4.6271 14991.29  644.068 14702.50  1286.68 15087.84  743.987  179.965   8.0519  183.685   4.5615 -3.719833 9.254166 
1 1 1   18    8    7 o  122.350   2.7847  6682.88  302.509  6778.97  429.942  6588.68  425.713  123.222   3.9295  121.477   3.9467 1.744728 5.569339 
1 1 1   18    8    8 o  154.513   6.8542 10789.08  940.397   0.0000   0.0000 10789.08  940.397  ?   ?   154.513   6.8542      ?      ? 
1 1 1   18    8    9 o   53.031   2.2800  1251.25  107.360   0.0000   0.0000  1251.25  107.360  ?   ?    53.031   2.2800      ?      ? 
1 1 1   18    8   10 o  111.378   5.1720  5578.08  511.497   0.0000   0.0000  5578.08  511.497  ?   ?   111.378   5.1720      ?      ? 
1 1 1   18    8   11 o   61.741   2.1746  1751.53   99.619  1607.81  205.011  1795.95  113.979   59.948   3.8514   63.534   2.0204 -3.586777 4.349174 
1 1 1   18    8   12 o  130.480   3.6971  7680.71  401.551  7630.27  700.968  7705.35  489.900  129.833   6.0803  131.128   4.2075 -1.294312 7.394169 
1 1 1   18    8   13 o   68.404   2.3307  2085.11  131.899  2103.00  234.083  2076.79  159.658   68.545   3.8460   68.264   2.6340 0.2814941 4.661496 
1 1 1   18    8   14 o   74.755   2.8225  2511.62  186.816  2398.65  270.654  2614.42  258.182   73.113   4.1690   76.398   3.8059 -3.284966 5.644982 
1 1 1   18    8   15 o   71.986   2.1879  2308.62  139.852   0.0000   0.0000  2308.62  139.852  ?   ?    71.986   2.1879      ?      ? 
1 1 1   18    8   16 o   64.010   2.0805  1825.25  118.249   0.0000   0.0000  1825.25  118.249  ?   ?    64.010   2.0805      ?      ? 
1 1 1   18    8   17 o   70.085   3.8902  2209.20  242.092   0.0000   0.0000  2209.20  242.092  ?   ?    70.085   3.8902      ?      ? 
1 1 1   18    8   18 f   44.938   2.2441  900.726   89.543   0.0000   0.0000  900.726   89.543  ?   ?    44.938   2.2441      ?      ? 
1 1 1   18    8   19 o   37.434   2.0221  645.534   61.351  580.354  109.475  675.376   74.076   35.952   3.4293   38.917   2.1437 -2.964638 4.044177 
1 1 1   18    8   20 f   71.767   2.6102  2416.82  149.640  2088.03  270.107  2562.41  179.745   67.853   4.4831   75.682   2.6747 -7.828560 5.220406 
1 1 1   18    8   21 o   40.533   2.0713  778.063   57.461  670.757  129.381  804.429   64.132   38.567   3.7780   42.499   1.6995 -3.931393 4.142662 
1 1 1   18    8   22 o   65.649   2.3681  2010.76  113.910  1810.17  236.818  2071.14  129.928   63.184   4.2211   68.113   2.1482 -4.929562 4.736297 
1 1 1   18    8   23 o   37.433   1.8587  639.855   59.876  570.731   94.235  686.657   77.540   35.659   2.9762   39.207   2.2273 -3.547993 3.717360 
1 1 1   18    8   24 o  105.753   3.7172  5171.12  348.631  5064.67  502.113  5270.19  484.439  104.581   5.4071  106.924   5.1025 -2.342445 7.434480 
1 1 1   18    8   25 o   46.407   2.1186  967.046   76.400  973.674  150.286  964.737   88.720   46.362   3.6507   46.452   2.1510 -0.8976746E-01 4.237228 
1 1 1   18    8   26 o   26.532   2.2271  312.785   40.527  325.474   95.423  309.992   44.765   26.719   4.0221   26.344   1.9137 0.3751755 4.454111 
1 1 1   18    8   27 o   74.334   2.8174  2487.62  185.961   0.0000   0.0000  2487.62  185.961  ?   ?    74.334   2.8174      ?      ? 
1 1 1   18    8   28 o   53.400   2.3137  1310.17   98.484  1252.63  183.405  1333.48  116.743   52.311   3.9485   54.489   2.4129 -2.178726 4.627408 
1 1 1   18    8   29 o   41.741   1.7097  785.763   63.039  774.897   93.674  794.758   85.225   41.444   2.5455   42.038   2.2832 -0.5931015 3.419428 
1 1 1   18    8   30 o   26.202   2.0678  305.166   46.886  283.125   59.107  342.568   76.997   25.007   2.6620   27.397   3.1651 -2.390371 4.135667 
1 1 1   18    8   31 o   9.2663   2.4415   30.736   27.380   14.755   42.621   41.966   35.727   8.6319   3.5213   9.9006   3.3830 -1.268731 4.883039 
1 1 1   18    8   32 o   40.607   2.5669  768.685   91.500  720.774  137.361  806.903  122.680   39.316   3.9347   41.898   3.2976 -2.582397 5.133803 
1 1 1   18    9    0 o   68.660   2.6565  2104.77  161.405  2104.77  161.405   0.0000   0.0000   68.660   2.6565   68.660   2.6565 -0.000000 0.000000 
1 1 1   18    9    1 o  102.147   3.0108  4659.10  256.265  4657.21  312.510  4662.98  447.754  102.220   3.4430  102.073   4.9402 0.1472168 6.021628 
1 1 1   18    9    2 o   28.286   1.1973  356.455   29.990  339.516   43.375  371.969   41.510   27.639   1.7674   28.932   1.6158 -1.293325 2.394647 
1 1 1   18    9    3 o   47.173   1.4191  983.857   58.269  1016.42   92.697  962.584   74.922   47.808   2.1836   46.537   1.8131 1.271599 2.838243 
1 1 1   18    9    4 o   87.859   1.9416  3403.20  148.891  3610.36  236.083  3266.39  191.857   90.039   2.9529   85.678   2.5219 4.360985 3.883221 
1 1 1   18    9    5 o   87.096   2.6338  3545.52  172.936  3077.78  342.527  3705.54  200.345   82.935   4.6513   91.257   2.4725 -8.322044 5.267595 
1 1 1   18    9    6 o   92.780   2.8217  3929.53  217.484  3595.59  373.045  4101.46  267.681   89.623   4.6877   95.937   3.1423 -6.314018 5.643409 
1 1 1   18    9    7 o   40.765   1.8083  764.162   59.732  678.095  106.324  803.851   72.202   39.009   3.0696   42.521   1.9124 -3.511478 3.616563 
1 1 1   18    9    8 o  146.450   4.6402  9704.47  603.132  9377.02  853.416 10031.23  852.500  143.933   6.6775  148.967   6.4449 -5.033813 9.280421 
1 1 1   18    9    9 o   72.618   2.5129  2417.95  149.412  2190.05  262.504  2527.17  181.719   69.927   4.2277   75.310   2.7175 -5.382881 5.025766 
1 1 1   18    9   10 o   93.401   3.2925  3918.57  272.921  3789.38  386.931  4046.49  385.014   91.848   4.7444   94.954   4.5665 -3.105377 6.584953 
1 1 1   18    9   11 o   21.371   1.6478  203.061   31.269   0.0000   0.0000  203.061   31.269  ?   ?    21.371   1.6478      ?      ? 
1 1 1   18    9   12 o   93.828   2.4942  3735.80  181.445  4350.30  370.838  3542.39  208.050   98.502   4.2399   89.155   2.6281 9.346382 4.988340 
1 1 1   18    9   13 o   58.735   2.4922  1549.34  129.306  1468.94  189.711  1619.09  176.713   57.280   3.7300   60.190   3.3064 -2.910221 4.984486 
1 1 1   18    9   14 o   62.410   2.2099  1726.21  114.182  1782.66  203.515  1700.28  137.937   63.072   3.6339   61.747   2.5158 1.325802 4.419787 
1 1 1   18    9   15 o   97.170   2.6958  4215.46  232.601   0.0000   0.0000  4215.46  232.601  ?   ?    97.170   2.6958      ?      ? 
1 1 1   18    9   16 o   45.310   1.7891  894.101   60.149  957.395  128.691  876.409   68.038   46.247   3.1339   44.374   1.7268 1.872269 3.578116 
1 1 1   18    9   17 o   14.119   2.6949   92.023   32.554   0.0000   0.0000   92.023   32.554  ?   ?    14.119   2.6949      ?      ? 
1 1 1   18    9   18 o   17.226   2.2907  136.778   30.861  132.888   57.941  138.318   36.464   16.846   3.9431   17.605   2.3326 -0.7590294 4.581407 
1 1 1   18    9   19 o  110.059   3.2751  5522.48  297.307  5423.22  525.900  5569.10  360.431  108.878   5.4398  111.240   3.6490 -2.362152 6.550287 
1 1 1   18    9   20 o   17.202   2.8328  164.373   39.506   64.551   83.966  192.754   44.772   13.634   5.1192   20.770   2.4276 -7.135907 5.665642 
1 1 1   18    9   21 o   61.129   2.2034  1684.29   99.729  1665.79  209.610  1689.70  113.385   60.721   3.8877   61.537   2.0751 -0.8168106 4.406805 
1 1 1   18    9   22 o  140.230   3.9065  8828.09  461.946  9744.95  803.950  8376.18  564.424  144.851   6.2506  135.608   4.6874 9.243118 7.812936 
1 1 1   18    9   23 o   64.658   2.6860  1885.63  153.814  1997.87  227.740  1791.48  208.573   66.398   3.8628   62.917   3.7334 3.481098 5.372083 
1 1 1   18    9   24 f   71.836   2.9043  2359.48  184.199  2232.43  270.585  2469.20  251.458   69.913   4.3587   73.758   3.8395 -3.845314 5.808629 
1 1 1   18    9   25 o   23.942   1.4390  255.891   27.547  256.741   51.815  255.556   32.524   23.936   2.4379   23.948   1.5295 -0.1205444E-01 2.877996 
1 1 1   18    9   26 o   13.659   3.1295   87.473   37.141   0.0000   0.0000   87.473   37.141  ?   ?    13.659   3.1295      ?      ? 
1 1 1   18    9   27 o   80.864   2.9712  2951.51  213.342   0.0000   0.0000  2951.51  213.342  ?   ?    80.864   2.9712      ?      ? 
1 1 1   18    9   28 o   44.467   2.5991  1019.10   84.507  683.448  160.076  1148.80   99.503   38.333   4.7029   50.601   2.2146 -12.26841 5.198255 
1 1 1   18    9   29 o   19.482   2.4035  171.307   40.165  140.077   52.145  216.867   62.982   17.178   3.5365   21.786   3.2558 -4.607744 4.806941 
1 1 1   18    9   30 o   44.722   2.0948  929.666   77.410  968.363   94.892  852.684  133.838   46.356   2.3053   43.087   3.4982 3.269398 4.189528 
1 1 1   18    9   31 o   22.514   1.6900  213.266   31.208  271.067   58.922  190.729   36.793   24.431   2.7162   20.598   2.0117 3.833162 3.380003 
1 1 1   18    9   32 o   49.768   2.2675  1155.76   96.439  1213.10  122.909  1063.90  155.560   51.651   2.6799   47.885   3.6586 3.766342 4.535083 
1 1 1   18   10    0 o   36.608   3.3000  610.523  105.266  610.523  105.266   0.0000   0.0000   36.608   3.3000   36.608   3.3000 -0.000000 0.000000 
1 1 1   18   10    1 o   86.150   2.1562  3307.75  164.863  3415.38  232.625  3199.14  233.680   87.564   2.9919   84.736   3.1058 2.828056 4.312441 
1 1 1   18   10    2 o   21.479   1.2828  215.482   21.315  183.541   40.438  227.771   25.083   20.313   2.2419   22.644   1.2475 -2.330191 2.565634 
1 1 1   18   10    3 o  113.756   2.6283  5775.21  265.475  5833.19  375.589  5717.33  375.288  114.330   3.6997  113.183   3.7342 1.146500 5.256627 
1 1 1   18   10    4 o   93.968   2.7501  4106.73  195.514  3627.40  387.064  4270.92  226.538   89.984   4.8443   97.953   2.6046 -7.968750 5.500124 
1 1 1   18   10    5 o   76.419   2.3183  2653.92  136.171  2503.22  268.229  2706.25  158.053   74.845   4.0361   77.993   2.2823 -3.148125 4.636662 
1 1 1   18   10    6 f  118.212   2.5292  6318.09  257.986  5878.07  408.863  6609.16  332.543  114.663   4.0158  121.760   3.0758 -7.096939 5.058347 
1 1 1   18   10    7 o   76.842   2.3825  2603.27  155.410  2528.18  192.011  2745.89  264.622   75.312   2.8713   78.371   3.8026 -3.058929 4.764899 
1 1 1   18   10    8 f   54.308   1.6574  1312.76   79.878  1324.25  115.120  1302.09  110.926   54.535   2.3773   54.082   2.3099 0.4537125 3.314738 
1 1 1   18   10    9 o   88.558   2.1918  3499.99  172.298  3474.89  246.346  3524.04  241.071   88.241   3.1441   88.876   3.0548 -0.6347198 4.383674 
1 1 1   18   10   10 o  141.031   3.8935  9223.51  412.445  8493.88  832.690  9460.72  474.777  136.608   6.8647  145.453   3.6761 -8.844818 7.787009 
1 1 1   18   10   11 o   55.811   2.3847  1387.28  118.179   0.0000   0.0000  1387.28  118.179  ?   ?    55.811   2.3847      ?      ? 
1 1 1   18   10   12 o   67.124   2.6164  2009.72  155.517  2231.22  227.049  1813.97  213.450   70.607   3.6215   63.641   3.7772 6.965824 5.232815 
1 1 1   18   10   13 o   57.476   2.2172  1509.17  103.821  1393.51  185.027  1562.31  125.426   55.750   3.7377   59.202   2.3860 -3.451935 4.434363 
1 1 1   18   10   14 o   22.132   1.7383  202.876   25.586  242.767   64.925  195.541   27.839   23.296   3.1386   20.969   1.4952 2.327553 3.476604 
1 1 1   18   10   15 o   45.186   1.7887  908.901   71.768   0.0000   0.0000  908.901   71.768  ?   ?    45.186   1.7887      ?      ? 
1 1 1   18   10   16 o   79.974   4.3131  2886.94  306.280   0.0000   0.0000  2886.94  306.280  ?   ?    79.974   4.3131      ?      ? 
1 1 1   18   10   17 o   28.415   2.1849  360.080   55.127   0.0000   0.0000  360.080   55.127  ?   ?    28.415   2.1849      ?      ? 
1 1 1   18   10   18 o   54.484   1.9470  1322.93   94.194   0.0000   0.0000  1322.93   94.194  ?   ?    54.484   1.9470      ?      ? 
1 1 1   18   10   19 o   64.415   2.1764  1816.75  116.781  1989.17  208.388  1737.82  141.003   66.486   3.5299   62.344   2.5471 4.141945 4.352894 
1 1 1   18   10   20 o   37.124   1.6417  616.745   49.826  612.591   90.008  618.581   59.830   36.990   2.7404   37.258   1.8085 -0.2684593 3.283330 
1 1 1   18   10   21 o   27.175   1.3987  324.113   30.865  342.448   57.286  316.613   36.637   27.683   2.3305   26.667   1.5473 1.016748 2.797358 
1 1 1   18   10   22 o   43.180   1.8500  822.258   69.615  899.766  111.514  772.764   89.112   44.794   2.8037   41.566   2.4144 3.228035 3.700018 
1 1 1   18   10   23 o   42.284   2.4181  808.049   89.618  804.260  138.023  810.811  117.836   42.139   3.6887   42.429   3.1278 -0.2892151 4.836280 
1 1 1   18   10   24 o   47.876   2.1820  1050.32   78.697  998.026  159.626  1067.11   90.454   46.889   3.8339   48.864   2.0848 -1.975048 4.364098 
1 1 1   18   10   25 o   26.579   2.5257  343.219   46.985  291.253   97.223  359.054   53.668   24.827   4.5789   28.331   2.1334 -3.503920 5.051478 
1 1 1   18   10   26 o   41.285   2.2214  763.315   81.432   0.0000   0.0000  763.315   81.432  ?   ?    41.285   2.2214      ?      ? 
1 1 1   18   10   27 o   52.689   2.2588  1245.79   94.637  1283.99  180.435  1231.29  111.153   53.012   3.8332   52.367   2.3905 0.6446686 4.517513 
1 1 1   18   10   28 o   75.299   2.6929  2631.90  163.384  2540.55  299.034  2670.77  195.076   73.798   4.5634   76.799   2.8606 -3.000740 5.385892 
1 1 1   18   10   29 o   11.094   2.5587   50.056   31.737   86.117   44.328   12.129   45.460   13.450   3.6282   8.7384   3.6087 4.711583 5.117303 
1 1 1   18   10   30 o   27.609   1.5656  342.793   37.542  254.454   51.207  445.456   55.203   23.728   2.4304   31.490   1.9743 -7.761497 3.131281 
1 1 1   18   10   31 o   32.781   1.8581  485.392   53.960  531.117   79.227  445.831   73.694   34.220   2.6074   31.342   2.6480 2.878029 3.716281 
1 1 1   18   11    0 o   79.612   4.2721  2848.65  300.011  2848.65  300.011   0.0000   0.0000   79.612   4.2721   79.612   4.2721 -0.000000 0.000000 
1 1 1   18   11    1 o   41.537   1.9704  760.779   66.909  788.187  122.188  749.040   79.964   42.041   3.2732   41.034   2.1947 1.007309 3.940838 
1 1 1   18   11    2 o   24.505   1.4991  267.984   32.434  302.266   46.018  234.144   45.720   26.071   1.9879   22.940   2.2445 3.130392 2.998243 
1 1 1   18   11    3 o   63.125   1.6109  1755.19   88.740  1867.88  140.866  1681.03  114.265   64.776   2.4491   61.473   2.0933 3.303108 3.221822 
1 1 1   18   11    4 o   69.671   2.6578  2161.68  164.109  1999.72  224.926  2346.04  239.975   66.887   3.7872   72.455   3.7301 -5.568016 5.315638 
1 1 1   18   11    5 o   73.684   2.2296  2432.10  127.412  2402.32  250.554  2442.48  147.973   73.290   3.8501   74.079   2.2496 -0.7884674 4.459129 
1 1 1   18   11    6 o   17.464   1.4731  139.894   22.057  115.896   34.147  157.076   28.894   16.133   2.3837   18.795   1.7313 -2.661789 2.946121 
1 1 1   18   11    7 o   90.712   2.0284  3669.50  159.886  3666.49  253.581  3671.49  205.991   90.640   3.1507   90.783   2.5554 -0.1420898 4.056736 
1 1 1   18   11    8 o  110.320   3.2164  5522.80  296.671  5648.75  365.312  5278.84  508.423  112.399   3.6603  108.242   5.2899 4.157272 6.432782 
1 1 1   18   11    9 o  144.289   3.9476  9381.72  478.431  9343.63  587.891  9456.42  823.271  144.246   4.5899  144.332   6.4238 -0.8583069E-01 7.895138 
1 1 1   18   11   10 o   99.879   2.1675  4448.10  188.174  4476.08  298.706  4429.69  242.298  100.085   3.3612   99.673   2.7377 0.4118042 4.335034 
1 1 1   18   11   11 o   33.352   2.1669  534.718   58.469  391.708   97.863  614.105   72.913   29.571   3.7271   37.133   2.2114 -7.562061 4.333749 
1 1 1   18   11   12 o   82.648   3.0009  3052.39  220.229   0.0000   0.0000  3052.39  220.229  ?   ?    82.648   3.0009      ?      ? 
1 1 1   18   11   13 o   42.324   1.8990  810.524   58.794  780.620  124.973  819.024   66.628   41.749   3.3712   42.900   1.7491 -1.151249 3.797961 
1 1 1   18   11   14 o   74.292   2.5181  2491.38  154.467  2434.60  272.747  2518.19  187.421   73.518   4.1781   75.065   2.8119 -1.546806 5.036176 
1 1 1   18   11   15 o   59.709   2.5181  1591.80  133.505   0.0000   0.0000  1591.80  133.505  ?   ?    59.709   2.5181      ?      ? 
1 1 1   18   11   16 o   32.878   1.9145  481.577   55.892   0.0000   0.0000  481.577   55.892  ?   ?    32.878   1.9145      ?      ? 
1 1 1   18   11   17 o   33.965   1.5354  513.275   41.736  517.532   78.504  511.598   49.277   34.030   2.5981   33.901   1.6370 0.1282845 3.070762 
1 1 1   18   11   18 o   59.476   2.4180  1682.23  113.449  1379.95  205.800  1814.19  135.975   55.227   4.1967   63.725   2.4030 -8.497799 4.835992 
1 1 1   18   11   19 o   58.743   2.2394  1562.49   97.131  1524.28  204.236  1573.66  110.418   58.094   3.9593   59.392   2.0937 -1.298286 4.478783 
1 1 1   18   11   20 o   36.088   2.1586  625.925   50.690  524.292  120.596  647.735   55.865   34.042   3.9896   38.134   1.6498 -4.091942 4.317267 
1 1 1   18   11   21 o   56.249   2.3472  1422.58  108.541  1425.75  194.378  1421.15  130.841   56.154   3.8984   56.344   2.6152 -0.1906052 4.694340 
1 1 1   18   11   22 o   67.296   2.8224  2071.35  167.139  1919.78  247.639  2198.16  226.511   64.899   4.2973   69.694   3.6602 -4.794907 5.644832 
1 1 1   18   11   23 o  104.927   3.2302  5021.44  284.126  5108.62  491.260  4977.62  348.288  105.078   5.2652  104.775   3.7437 0.3035126 6.460424 
1 1 1   18   11   24 o   26.991   2.6832  373.353   48.851  273.282  101.605  403.440   55.713   23.942   4.9432   30.040   2.0887 -6.098066 5.366369 
1 1 1   18   11   25 o   74.199   2.8027  2476.85  184.656   0.0000   0.0000  2476.85  184.656  ?   ?    74.199   2.8027      ?      ? 
1 1 1   18   11   26 o   78.068   2.9718  2751.45  206.005   0.0000   0.0000  2751.45  206.005  ?   ?    78.068   2.9718      ?      ? 
1 1 1   18   11   27 o   32.518   2.2138  465.651   54.458  506.476  113.438  453.424   62.080   33.245   3.8428   31.791   2.1992 1.454327 4.427606 
1 1 1   18   11   28 o   18.661   3.1013  158.408   47.936  203.006   85.465  137.937   57.902   20.370   4.8033   16.952   3.9242 3.417612 6.202507 
1 1 1   18   11   29 o   30.949   1.6873  439.979   45.387  484.659   60.464  382.308   68.694   32.842   2.0734   29.056   2.6625 3.785709 3.374617 
1 1 1   18   11   30 o   13.657   2.6965   89.051   35.155  117.629   48.941   58.584   50.532   15.672   3.5936   11.643   4.0214 4.029037 5.393098 
1 1 1   18   11   31 o   25.810   3.0279  328.410   63.616  282.612  105.016  354.959   79.956   23.828   5.1162   27.791   3.2401 -3.963188 6.055886 
1 1 1   18   12    0 o  164.021   7.4136 12183.85  1074.71 12183.85  1074.71   0.0000   0.0000  164.021   7.4136  164.021   7.4136 -0.000000 0.000000 
1 1 1   18   12    1 o  166.350   4.4310 12399.30  617.748 12944.38  1076.64 12131.77  754.259  168.523   7.1949  164.178   5.1739 4.344391 8.862081 
1 1 1   18   12    2 f  139.164   3.1578  8688.54  390.103  8927.03  551.782  8450.22  551.596  141.093   4.4043  137.235   4.5266 3.858154 6.315696 
1 1 1   18   12    3 o   47.668   1.9288  1025.31   77.808  969.926  129.786  1056.39   97.216   46.621   3.1352   48.715   2.2475 -2.094032 3.857500 
1 1 1   18   12    4 o   62.961   2.0328  1778.02   99.752  1745.65  194.414  1789.58  116.216   62.504   3.5029   63.418   2.0638 -0.9139900 4.065684 
1 1 1   18   12    5 f   55.714   1.5650  1387.09   75.529  1356.55  120.209  1407.01   97.086   55.189   2.4530   56.239   1.9442 -1.050110 3.130022 
1 1 1   18   12    6 o   91.198   2.0666  3721.39  163.486  3652.07  259.391  3767.07  210.576   90.445   3.2299   91.951   2.5791 -1.505325 4.133247 
1 1 1   18   12    7 o   79.877   2.2764  2788.85  144.104  2982.03  279.284  2718.76  168.227   81.626   3.8533   78.129   2.4249 3.496689 4.552824 
1 1 1   18   12    8 o  142.845   3.8756  9105.81  467.427  8871.83  574.604  9563.56  803.696  140.517   4.6053  145.174   6.2347 -4.657074 7.751167 
1 1 1   18   12    9 o   52.787   1.6333  1240.56   76.520  1259.69  110.285  1222.81  106.258   53.177   2.3356   52.397   2.2839 0.7804031 3.266689 
1 1 1   18   12   10 o   19.636   1.4767  179.617   24.476  139.917   38.443  206.683   31.742   17.716   2.4438   21.556   1.6584 -3.839764 2.953353 
1 1 1   18   12   11 o   22.571   2.1823  247.189   35.729  200.417   69.683  263.871   41.616   20.798   3.9171   24.345   1.9251 -3.547949 4.364611 
1 1 1   18   12   12 o   20.762   1.9127  176.694   32.185  232.000   62.483  156.720   37.550   22.774   3.0899   18.751   2.2553 4.023262 3.825422 
1 1 1   18   12   13 f   36.069   2.1262  579.831   68.096   0.0000   0.0000  579.831   68.096  ?   ?    36.069   2.1262      ?      ? 
1 1 1   18   12   14 o   45.961   2.0803  957.547   78.146  912.847  139.685  977.910   94.281   45.097   3.4883   46.824   2.2676 -1.726509 4.160574 
1 1 1   18   12   15 o   51.363   2.4346  1177.80  111.038   0.0000   0.0000  1177.80  111.038  ?   ?    51.363   2.4346      ?      ? 
1 1 1   18   12   16 o   21.792   1.4827  211.289   28.690   0.0000   0.0000  211.289   28.690  ?   ?    21.792   1.4827      ?      ? 
1 1 1   18   12   17 o   33.272   1.6571  532.924   41.001  422.839   80.651  571.289   47.612   30.716   2.9570   35.828   1.4966 -5.111849 3.314180 
1 1 1   18   12   18 o   80.143   2.9871  2897.71  212.169  3069.19  311.964  2750.14  289.408   82.326   4.2676   77.960   4.1807 4.365593 5.974184 
1 1 1   18   12   19 f  102.460   3.2721  4823.48  277.642  4650.95  484.862  4907.65  338.662  100.606   5.4276  104.313   3.6563 -3.706711 6.544274 
1 1 1   18   12   20 o   37.283   2.0279  592.112   57.994  685.877  120.291  563.719   66.194   39.026   3.4713   35.540   2.0976 3.486050 4.055817 
1 1 1   18   12   21 o   29.570   2.1816  370.034   50.619  444.254  102.101  345.847   58.286   31.338   3.6692   27.802   2.3611 3.536554 4.363191 
1 1 1   18   12   22 o   12.781   3.0249   72.539   40.328   37.618   73.039   87.855   48.369   11.848   4.6859   13.715   3.8267 -1.867215 6.049868 
1 1 1   18   12   23 o   40.222   2.2181  738.269   68.374  711.041  135.712  747.532   79.154   39.562   3.8633   40.882   2.1805 -1.320175 4.436129 
1 1 1   18   12   24 o   31.051   1.7085  431.659   46.198  435.305   72.947  429.218   59.695   31.131   2.6390   30.970   2.1707 0.1604118 3.417041 
1 1 1   18   12   25 o   55.099   2.3666  1361.66  115.785   0.0000   0.0000  1361.66  115.785  ?   ?    55.099   2.3666      ?      ? 
1 1 1   18   12   26 o   38.885   1.7564  668.002   58.983  729.199   96.978  632.073   74.307   40.228   2.7149   37.543   2.2290 2.684586 3.512755 
1 1 1   18   12   27 o   36.209   1.8446  601.695   56.933  555.111   92.624  629.983   72.178   34.970   2.9829   37.447   2.1707 -2.477524 3.689142 
1 1 1   18   12   28 o   56.844   2.6312  1498.40  131.887  1324.70  188.716  1664.23  184.391   53.456   3.9758   60.233   3.4476 -6.777008 5.262465 
1 1 1   18   12   29 o   36.464   2.1775  604.185   70.308  561.002   95.275  655.819  104.182   35.047   3.0616   37.881   3.0973 -2.833714 4.355074 
1 1 1   18   12   30 o   34.952   2.5296  541.414   76.527  672.872  126.780  466.060   95.986   38.086   3.7489   31.819   3.3973 6.266470 5.059236 
1 1 1   18   13    0 o  101.991   3.4445  4668.31  309.502  5152.23  448.450  4228.16  427.691  107.096   4.7369   96.885   5.0019 -0.000000 0.000000 
1 1 1   18   13    1 o  124.408   3.7475  7181.69  381.363  6415.28  667.456  7553.17  464.683  118.945   6.3197  129.871   4.0296 -10.92617 7.495040 
1 1 1   18   13    2 o   89.277   3.0220  3741.96  217.613  3147.40  383.638  4024.02  264.236   83.600   5.1681   94.953   3.1340 -11.35335 6.044087 
1 1 1   18   13    3 o   92.433   2.6715  3762.08  212.661  4066.29  351.653  3586.68  267.021   95.258   4.1575   89.608   3.3559 5.649071 5.342922 
1 1 1   18   13    4 o  101.675   2.9479  4625.41  252.908  4659.17  431.383  4607.73  312.188  101.808   4.7719  101.541   3.4625 0.2667618 5.895775 
1 1 1   18   13    5 o  123.622   2.5557  6799.24  275.333  7017.66  436.191  6654.56  354.993  125.183   3.9241  122.061   3.2754 3.122520 5.111445 
1 1 1   18   13    6 o   67.684   1.7277  2047.31  101.367  2011.51  161.200  2070.73  130.369   67.167   2.7029   68.201   2.1528 -1.034729 3.455415 
1 1 1   18   13    7 o   24.411   1.2173  257.542   24.421  284.775   44.833  246.053   29.120   25.295   1.9961   23.527   1.3939 1.767317 2.434648 
1 1 1   18   13    8 o  104.949   2.3045  4963.67  209.376  4747.67  331.590  5106.89  270.012  102.945   3.6275  106.954   2.8432 -4.008842 4.608967 
1 1 1   18   13    9 o   81.500   2.1255  2986.08  152.802  2638.50  218.647  3317.90  213.631   76.799   3.2063   86.200   2.7911 -9.400696 4.250915 
1 1 1   18   13   10 o   96.990   4.9009  4254.00  422.075  4254.00  422.075   0.0000   0.0000   96.990   4.9009  ?   ?       ?      ? 
1 1 1   18   13   11 o   63.518   1.8294  1800.87  103.158  1749.45  145.133  1853.38  146.654   62.598   2.6111   64.437   2.5631 -1.838951 3.658868 
1 1 1   18   13   12 o  124.198   2.9332  6954.27  323.313  7174.14  455.957  6731.93  458.522  126.208   4.0687  122.188   4.2262 4.020271 5.866399 
1 1 1   18   13   13 o  124.397   6.0641  7101.45  669.829   0.0000   0.0000  7101.45  669.829  ?   ?   124.397   6.0641      ?      ? 
1 1 1   18   13   14 o   98.889   3.5073  4392.06  307.966   0.0000   0.0000  4392.06  307.966  ?   ?    98.889   3.5073      ?      ? 
1 1 1   18   13   15 o   26.051   1.7340  302.199   40.110   0.0000   0.0000  302.199   40.110  ?   ?    26.051   1.7340      ?      ? 
1 1 1   18   13   16 o   31.438   2.0000  467.030   42.483  405.032   97.421  481.589   47.209   29.987   3.6587   32.889   1.6165 -2.901258 3.999918 
1 1 1   18   13   17 o   45.916   2.1013  953.303   69.487  930.925  151.275  959.288   78.229   45.441   3.7491   46.391   1.8991 -0.9500847 4.202685 
1 1 1   18   13   18 o   86.196   3.0463  3548.59  208.022  2952.26  375.621  3812.39  249.833   80.233   5.2724   92.158   3.0530 -11.92472 6.092564 
1 1 1   18   13   19 o  103.046   3.1993  4835.67  273.677  4806.83  479.749  4849.58  333.214  102.379   5.2774  103.714   3.6183 -1.334740 6.398648 
1 1 1   18   13   20 f   66.345   2.9371  2024.09  170.698  2324.01  236.837  1699.86  246.245   71.672   3.7215   61.018   4.5449 10.65450 5.874139 
1 1 1   18   13   21 o   25.735   2.6516  323.826   46.836  272.305   99.339  338.552   53.109   23.953   4.8373   27.517   2.1736 -3.564240 5.303182 
1 1 1   18   13   22 f   60.739   2.3588  1656.30  114.540  1688.30  216.001  1643.78  135.099   60.923   3.9929   60.554   2.5126 0.3691940 4.717639 
1 1 1   18   13   23 o   35.859   2.1243  563.673   54.689  606.898  122.351  552.881   61.137   36.542   3.7708   35.177   1.9573 1.364964 4.248539 
1 1 1   18   13   24 o   85.976   4.4367  3395.55  338.708   0.0000   0.0000  3395.55  338.708  ?   ?    85.976   4.4367      ?      ? 
1 1 1   18   13   25 o  108.406   3.8673  5520.90  371.753  5589.63  541.250  5459.51  511.487  108.901   5.5973  107.910   5.3381 0.9913635 7.734693 
1 1 1   18   13   26 o   47.614   2.2942  1037.49   82.311  1018.97  167.995  1043.35   94.421   47.025   4.0233   48.203   2.2060 -1.178642 4.588418 
1 1 1   18   13   27 o   61.921   2.8493  1787.44  154.938  1725.19  234.477  1835.68  206.425   60.737   4.3477   63.104   3.6840 -2.367085 5.698598 
1 1 1   18   13   28 o   10.160   2.6129   36.724   17.540   23.668   77.691   37.426   18.005   11.376   4.7095   8.9443   2.2648 2.432171 5.225757 
1 1 1   18   13   29 o   46.362   2.1085  973.950   85.098  947.273  109.405  1014.81  135.404   45.677   2.6975   47.047   3.2413 -1.369671 4.216903 
1 1 1   18   13   30 o   21.101   2.5304  221.228   43.960  289.033   59.734  141.120   64.928   25.214   2.6681   16.988   4.3003 8.225950 5.060758 
1 1 1   18   14    0 o  147.093   4.6112  9795.18  595.181 11306.13  854.137  8369.06  829.816  158.365   6.0946  135.821   6.9217 -0.000000 0.000000 
1 1 1   18   14    1 o   40.125   1.5664  716.899   55.808  721.888   78.892  711.902   78.957   40.265   2.2066   39.985   2.2239 0.2803726 3.132837 
1 1 1   18   14    2 o   32.614   2.1316  473.542   61.728   0.0000   0.0000  473.542   61.728  ?   ?    32.614   2.1316      ?      ? 
1 1 1   18   14    3 o   63.385   2.5508  1791.00  143.564   0.0000   0.0000  1791.00  143.564  ?   ?    63.385   2.5508      ?      ? 
1 1 1   18   14    4 o   17.544   1.6315  137.449   25.233  117.235   35.301  158.567   36.083   16.218   2.4513   18.870   2.1535 -2.651897 3.262932 
1 1 1   18   14    5 o   73.175   1.9710  2390.19  128.056  2417.43  180.690  2362.70  181.511   73.597   2.7650   72.753   2.8097 0.8440399 3.942034 
1 1 1   18   14    6 o   51.384   1.5074  1163.97   67.572  1239.09  107.377  1114.72   86.948   52.729   2.2934   50.039   1.9569 2.690491 3.014805 
1 1 1   18   14    7 o   58.080   1.6046  1500.77   81.069  1516.67  128.539  1490.27  104.467   58.313   2.4825   57.847   2.0338 0.4659004 3.209223 
1 1 1   18   14    8 o   15.413   1.5071  106.199   20.390  103.420   31.066  108.302   27.026   15.231   2.2970   15.595   1.9517 -0.3642645 3.014187 
1 1 1   18   14    9 o   41.480   1.7083  782.519   60.385  826.535   76.679  710.654   97.979   43.077   2.0047   39.884   2.7666 3.192657 3.416584 
1 1 1   18   14   10 o   25.929   3.4166  301.489   78.661  301.489   78.661   0.0000   0.0000   25.929   3.4166  ?   ?       ?      ? 
1 1 1   18   14   11 o   47.764   1.6737  1017.29   70.886  945.621   98.896  1093.02  101.658   46.030   2.4197   49.498   2.3129 -3.468739 3.347305 
1 1 1   18   14   12 o   72.894   2.3710  2345.99  148.156  2526.97  247.648  2245.11  184.892   74.961   3.7206   70.827   2.9399 4.134392 4.741930 
1 1 1   18   14   13 o   34.896   1.6288  542.012   50.470   0.0000   0.0000  542.012   50.470  ?   ?    34.896   1.6288      ?      ? 
1 1 1   18   14   14 o   20.041   2.2727  179.270   40.443   0.0000   0.0000  179.270   40.443  ?   ?    20.041   2.2727      ?      ? 
1 1 1   18   14   15 o   75.874   2.7861  2718.33  170.861  2291.41  299.904  2923.50  207.900   70.970   4.7590   80.778   2.8985 -9.807732 5.572238 
1 1 1   18   14   16 o   87.233   2.7406  3431.57  176.737  3439.83  373.122  3429.18  200.677   86.903   4.8354   87.563   2.5810 -0.6601715 5.481141 
1 1 1   18   14   17 o   8.1746   2.4633   9.3011   21.701  -3.3550   64.564   10.913   23.042   9.6852   4.1639   6.6639   2.6331 3.021323 4.926614 
1 1 1   18   14   18 o   57.446   2.4688  1559.98  109.499  1332.27  207.882  1647.42  128.818   54.183   4.3209   60.710   2.3896 -6.526852 4.937625 
1 1 1   18   14   19 o   77.420   2.7257  2716.00  173.812  2713.23  309.686  2717.27  210.008   77.100   4.5236   77.741   3.0423 -0.6409302 5.451464 
1 1 1   18   14   20 f   41.593   2.0915  718.076   70.127  924.771  136.990  644.675   81.635   45.247   3.4097   37.939   2.4233 7.307636 4.183079 
1 1 1   18   14   21 o   91.394   2.9665  3821.23  220.331  3774.56  400.456  3841.49  263.860   90.500   4.9834   92.289   3.2199 -1.789436 5.933093 
1 1 1   18   14   22 o   56.329   2.3431  1428.76  104.203  1446.52  200.123  1422.15  122.054   56.338   4.0004   56.320   2.4406 0.1816559E-01 4.686164 
1 1 1   18   14   23 o   24.251   1.7377  262.464   37.419   0.0000   0.0000  262.464   37.419  ?   ?    24.251   1.7377      ?      ? 
1 1 1   18   14   24 o   36.940   2.2745  624.387   59.051  607.012  132.296  628.710   65.990   36.391   4.0942   37.489   1.9824 -1.098331 4.548909 
1 1 1   18   14   25 o   37.974   2.2939  648.989   65.146  666.712  135.982  643.709   74.217   38.075   4.0222   37.873   2.2069 0.2013931 4.587824 
1 1 1   18   14   26 f   55.405   2.6789  1401.12  130.568  1529.91  201.734  1308.28  171.282   57.478   3.9526   53.332   3.6169 4.146832 5.357771 
1 1 1   18   14   27 o   30.108   2.6374  403.772   67.836  471.132  115.859  368.633   83.680   31.836   4.0985   28.381   3.3206 3.455572 5.274823 
1 1 1   18   14   28 o   27.431   2.8918  388.506   52.331  302.841  113.712  411.524   58.944   24.643   5.3502   30.219   2.1967 -5.576050 5.783578 
1 1 1   18   14   29 o   14.772   2.2131  114.652   24.533  126.558   28.061   76.027   50.543   16.786   1.8826   12.758   4.0058 4.027717 4.426148 
1 1 1   18   15    0 o   14.944   3.1330  129.886   35.437  103.932   62.111  142.411   43.148   12.814   5.4075   17.075   3.1658 -0.000000 0.000000 
1 1 1   18   15    1 o  108.260   3.1541  5299.84  287.509  5216.25  489.399  5343.90  355.281  107.351   5.1342  109.170   3.6651 -1.819283 6.308163 
1 1 1   18   15    2 o   46.314   2.3427  956.195   96.341   0.0000   0.0000  956.195   96.341  ?   ?    46.314   2.3427      ?      ? 
1 1 1   18   15    3 o   28.263   2.1862  374.260   47.705  321.926   90.912  394.146   56.039   26.781   3.8231   29.745   2.1217 -2.964367 4.372399 
1 1 1   18   15    4 f  124.377   2.8960  6957.58  319.667  6685.86  451.029  7231.84  453.134  121.909   4.1666  126.845   4.0232 -4.936264 5.791956 
1 1 1   18   15    5 o   68.252   1.9200  2080.61  116.187  1936.14  163.145  2229.30  165.507   65.837   2.7907   70.668   2.6376 -4.831520 3.839932 
1 1 1   18   15    6 o  119.177   2.7707  6384.87  293.157  6474.72  413.205  6293.81  415.981  120.037   3.8767  118.318   3.9595 1.719460 5.541350 
1 1 1   18   15    7 o  114.619   2.7028  5915.95  274.003  5297.64  386.066  6543.53  388.947  108.504   4.0071  120.735   3.6280 -12.23116 5.405509 
1 1 1   18   15    8 o  118.273   3.9390  6294.84  413.675  6294.84  413.675   0.0000   0.0000  118.273   3.9390  ?   ?       ?      ? 
1 1 1   18   15    9 o   76.497   3.0690  2640.68  208.286  2492.48  291.002  2796.35  298.253   74.276   4.4123   78.718   4.2670 -4.441711 6.138054 
1 1 1   18   15   10 o   64.346   2.2371  1852.34  122.087  1845.23  151.583  1865.46  205.979   64.258   2.6567   64.434   3.6002 -0.1759491 4.474267 
1 1 1   18   15   11 o   18.758   1.2433  156.931   18.304  156.121   35.415  157.226   21.381   18.712   2.1315   18.804   1.2806 -0.9192848E-01 2.486567 
1 1 1   18   15   12 o   45.414   1.7375  909.246   63.245  948.943  119.636  893.850   74.508   46.036   2.9267   44.792   1.8733 1.244358 3.474927 
1 1 1   18   15   13 o   37.546   1.8173  628.089   60.588   0.0000   0.0000  628.089   60.588  ?   ?    37.546   1.8173      ?      ? 
1 1 1   18   15   14 f   57.226   2.6316  1722.86  103.945  1074.27  209.108  1935.72  119.793   48.572   4.8484   65.880   2.0478 -17.30762 5.263104 
1 1 1   18   15   15 o   86.798   3.2134  3384.11  247.664   0.0000   0.0000  3384.11  247.664  ?   ?    86.798   3.2134      ?      ? 
1 1 1   18   15   16 o   45.613   2.0958  919.804   68.717  956.873  152.355  910.338   76.994   46.044   3.7265   45.182   1.9191 0.8618164 4.191595 
1 1 1   18   15   17 o   50.237   2.0263  1068.00   74.594  1246.75  165.513  1022.44   83.562   52.596   3.5440   47.878   1.9656 4.718067 4.052596 
1 1 1   18   15   18 o   12.528   2.4313   63.794   28.535   35.017   35.830  113.696   47.183   9.4848   3.3776   15.571   3.4980 -6.086121 4.862505 
1 1 1   18   15   19 o   46.092   2.2141  939.899   78.405  991.872  158.691  923.115   90.181   46.756   3.8224   45.428   2.2357 1.327435 4.428167 
1 1 1   18   15   20 o   77.257   2.7769  2768.62  170.783  2580.46  316.366  2846.01  202.884   74.950   4.7537   79.563   2.8718 -4.612724 5.553788 
1 1 1   18   15   21 o   84.316   2.7689  3192.94  189.789  3345.50  349.978  3129.39  225.887   85.315   4.6199   83.316   3.0533 1.998177 5.537720 
1 1 1   18   15   22 o   33.374   1.9819  497.852   58.733   0.0000   0.0000  497.852   58.733  ?   ?    33.374   1.9819      ?      ? 
1 1 1   18   15   23 o   44.178   2.2625  875.008   88.752   0.0000   0.0000  875.008   88.752  ?   ?    44.178   2.2625      ?      ? 
1 1 1   18   15   24 f   46.935   1.8777  971.796   73.135  1052.08  131.080  935.507   88.128   48.198   3.0628   45.673   2.1730 2.524643 3.755399 
1 1 1   18   15   25 o   25.952   3.2741  372.412   65.232  199.480  112.117  460.910   80.205   20.024   5.9036   31.880   2.8333 -11.85599 6.548279 
1 1 1   18   15   26 o   17.250   3.0901  157.953   48.610   73.792   90.880  191.680   57.532   14.004   5.3105   20.496   3.1613 -6.491940 6.180228 
1 1 1   18   15   27 o   26.597   2.9455  338.763   62.515  324.543  110.056  345.536   75.958   25.704   5.0021   27.490   3.1119 -1.785711 5.891044 
1 1 1   18   15   28 o   12.292   2.6982   70.050   32.216   68.666   42.113   72.004   50.020   12.096   3.6307   12.488   3.9925 -0.3917313 5.396487 
1 1 1   18   16    0 o   61.338   3.5057  1695.08  189.507   0.0000   0.0000  1695.08  189.507   61.338   3.5057   61.338   3.5057 -0.000000 0.000000 
1 1 1   18   16    1 o   40.799   1.8781  753.870   65.434  703.110  106.505  784.645   82.930   39.645   3.0255   41.953   2.2262 -2.308407 3.756280 
1 1 1   18   16    2 o   49.265   1.6869  1084.01   73.669  1014.77  104.354  1152.79  104.014   47.687   2.4645   50.843   2.3040 -3.155960 3.373711 
1 1 1   18   16    3 o   25.223   2.4321  310.122   44.345  250.006   86.685  331.431   51.609   23.177   4.3724   27.270   2.1314 -4.092159 4.864220 
1 1 1   18   16    4 o   14.262   2.5239  102.896   29.601   59.570   62.772  115.285   33.567   12.449   4.4666   16.076   2.3516 -3.626637 5.047802 
1 1 1   18   16    5 f   58.854   1.8051  1546.62   94.276  1475.64  132.506  1619.38  134.161   57.481   2.5961   60.227   2.5087 -2.746319 3.610209 
1 1 1   18   16    6 o   60.915   1.8169  1658.73   98.162  1741.82  138.446  1574.73  139.201   62.460   2.4963   59.369   2.6406 3.090984 3.633718 
1 1 1   18   16    7 o   59.195   2.3861  1599.16  113.517  1638.31  135.441  1506.72  208.111   60.570   2.5183   57.820   4.0535 2.749962 4.772124 
1 1 1   18   16    8 o   89.828   4.8018  3659.94  382.998  3659.94  382.998   0.0000   0.0000   89.828   4.8018  ?   ?       ?      ? 
1 1 1   18   16    9 o   45.445   1.4615  917.141   57.256  935.194   93.283  906.229   72.524   45.781   2.2947   45.109   1.8107 0.6718903 2.923062 
1 1 1   18   16   10 o   61.184   1.7979  1672.26   97.613  1685.93  140.835  1659.62  135.417   61.419   2.5824   60.950   2.5022 0.4688568 3.595770 
1 1 1   18   16   11 o   61.027   1.8133  1666.64   98.112  1631.11  141.765  1699.30  135.923   60.389   2.6438   61.665   2.4824 -1.276314 3.626549 
1 1 1   18   16   12 o   13.910   1.8938   93.923   21.631   70.230   35.790  107.559   27.152   12.287   3.2357   15.532   1.9687 -3.245150 3.787582 
1 1 1   18   16   13 o  105.922   2.4502  5188.11  221.592  4452.44  350.782  5676.63  285.849   99.276   3.9793  112.567   2.8598 -13.29017 4.900352 
1 1 1   18   16   14 o   58.700   2.3459  1668.34  101.138  1334.05  202.555  1779.36  116.731   54.253   4.2047   63.146   2.0819 -8.892994 4.691857 
1 1 1   18   16   15 o   50.606   1.7179  1145.21   77.102  1138.63  111.599  1151.22  106.647   50.458   2.4908   50.754   2.3664 -0.2962189 3.435738 
1 1 1   18   16   16 o   53.795   2.0369  1291.52   97.296   0.0000   0.0000  1291.52   97.296  ?   ?    53.795   2.0369      ?      ? 
1 1 1   18   16   17 o   43.647   2.0995  821.906   65.026  915.441  149.031  799.912   72.267   44.960   3.7331   42.334   1.9225 2.625664 4.199025 
1 1 1   18   16   18 o   32.011   4.1168  466.601  117.017  466.601  117.017   0.0000   0.0000   32.011   4.1168  ?   ?       ?      ? 
1 1 1   18   16   19 o   62.318   2.3354  1687.26  116.672  1908.44  224.401  1605.32  136.585   64.808   3.8995   59.827   2.5711 4.980206 4.670855 
1 1 1   18   16   20 o   18.843   2.8197  183.682   29.620  135.364   90.884  189.424   31.330   17.080   5.3731   20.606   1.7123 -3.525326 5.639310 
1 1 1   18   16   21 o   46.406   2.2878  964.722   94.269   0.0000   0.0000  964.722   94.269  ?   ?    46.406   2.2878      ?      ? 
1 1 1   18   16   22 o   41.776   2.0855  781.282   77.360   0.0000   0.0000  781.282   77.360  ?   ?    41.776   2.0855      ?      ? 
1 1 1   18   16   23 o   56.979   2.4473  1486.10  108.696  1460.06  211.028  1495.50  126.812   56.293   4.2218   57.665   2.4767 -1.371609 4.894639 
1 1 1   18   16   24 o   18.886   3.6778  169.064   59.458   0.0000   0.0000  169.064   59.458  ?   ?    18.886   3.6778      ?      ? 
1 1 1   18   16   25 o   49.126   2.2753  1100.21   99.063  1136.93  145.512  1068.49  135.242   49.859   3.2868   48.394   3.1473 1.465141 4.550654 
1 1 1   18   16   26 o   21.793   2.9544  234.055   43.183  211.957  100.534  239.054   47.819   20.572   5.4258   23.013   2.3401 -2.441751 5.908878 
1 1 1   18   16   27 o   57.795   2.7124  1535.54  136.895  1640.16  216.680  1466.04  176.606   59.220   4.1207   56.371   3.5283 2.848934 5.424841 
1 1 1   18   16   28 o   39.715   2.3721  729.092   83.229  701.660  122.513  752.604  113.419   38.934   3.5437   40.495   3.1543 -1.560715 4.744206 
1 1 1   18   17    0 o   23.966   2.9377  267.228   60.000   0.0000   0.0000  267.228   60.000   23.966   2.9377   23.966   2.9377 -0.000000 0.000000 
1 1 1   18   17    1 o   20.202   1.8681  187.529   32.258  205.874   41.707  160.213   50.893   21.487   2.1860   18.917   3.0299 2.570133 3.736166 
1 1 1   18   17    2 o   8.3640   1.9746   28.400   17.460   19.623   23.866   38.506   25.611   7.4530   2.7424   9.2749   2.8416 -1.821878 3.949154 
1 1 1   18   17    3 o   41.842   1.6222  781.858   60.199  821.867   84.876  741.357   85.396   42.926   2.2268   40.758   2.3596 2.168217 3.244413 
1 1 1   18   17    4 o   50.293   2.2573  1143.70   91.056  1110.09  168.863  1157.48  108.123   49.663   3.8293   50.923   2.3912 -1.260082 4.514527 
1 1 1   18   17    5 o   37.991   2.1444  647.708   64.307  643.356  123.134  649.339   75.407   37.827   3.6660   38.154   2.2258 -0.3269997 4.288768 
1 1 1   18   17    6 o   39.281   1.6147  689.170   56.212  740.191   79.669  638.589   79.325   40.737   2.2025   37.825   2.3618 2.912144 3.229437 
1 1 1   18   17    7 o   17.918   4.5204  150.978   71.916  150.978   71.916   0.0000   0.0000   17.918   4.5204  ?   ?       ?      ? 
1 1 1   18   17    8 o   43.438   1.6432  842.391   63.375  841.955   89.214  842.836   90.043   43.428   2.3136   43.448   2.3340 -0.2057648E-01 3.286335 
1 1 1   18   17    9 o   80.695   1.9693  2912.78  138.610  2928.41  217.614  2902.11  179.801   80.815   3.0326   80.576   2.5131 0.2394104 3.938522 
1 1 1   18   17   10 o   60.131   1.7109  1628.93   89.032  1552.83  141.007  1679.38  114.812   58.908   2.6958   61.355   2.1074 -2.447044 3.421752 
1 1 1   18   17   11 o   33.207   1.7764  495.133   50.933  483.610   81.718  502.453   65.132   32.862   2.8005   33.553   2.1862 -0.6904984 3.552793 
1 1 1   18   17   12 o   62.122   1.7380  1732.25   93.584  1693.29  148.598  1757.86  120.479   61.491   2.7216   62.752   2.1622 -1.261166 3.475912 
1 1 1   18   17   13 o   30.857   1.4707  428.327   39.598  405.033   61.058  445.236   52.021   30.111   2.2837   31.603   1.8538 -1.492352 2.941393 
1 1 1   18   17   14 o   42.158   2.2630  825.670   65.790  755.660  148.985  842.629   73.326   40.844   4.1080   43.471   1.8997 -2.627224 4.525948 
1 1 1   18   17   15 o   51.112   1.5759  1168.05   69.694  1166.07  111.826  1169.30   89.120   51.038   2.4675   51.186   1.9608 -0.1481476 3.151741 
1 1 1   18   17   16 o   89.617   2.8765  3737.42  215.010  3388.27  363.926  3924.64  266.494   85.926   4.7698   93.309   3.2165 -7.383408 5.753006 
1 1 1   18   17   17 o   30.990   3.3394  433.620   91.892   0.0000   0.0000  433.620   91.892  ?   ?    30.990   3.3394      ?      ? 
1 1 1   18   17   18 o   86.260   2.9966  3435.43  211.985  3289.05  375.941  3503.67  256.684   84.424   5.0150   88.095   3.2814 -3.670868 5.993124 
1 1 1   18   17   19 o   37.265   2.2305  613.410   58.912  649.496  133.490  604.682   65.651   37.750   3.9824   36.781   2.0102 0.9691277 4.461000 
1 1 1   18   17   20 o   9.0197   3.1646   32.628   31.351   0.0000   0.0000   32.628   31.351  ?   ?    9.0197   3.1646      ?      ? 
1 1 1   18   17   21 o   43.544   2.2751  850.207   87.966   0.0000   0.0000  850.207   87.966  ?   ?    43.544   2.2751      ?      ? 
1 1 1   18   17   22 o   39.649   2.5791  714.033   88.356  734.425  143.157  701.485  112.297   39.982   4.0324   39.316   3.2167 0.6655617 5.158260 
1 1 1   18   17   23 o   9.3898   2.4351   29.539   25.426   20.844   31.063   47.193   44.263   8.0893   3.0958   10.690   3.7596 -2.600988 4.870203 
1 1 1   18   17   24 o   54.973   2.7491  1396.53  132.194  1409.07  205.479  1387.68  172.673   54.993   4.2080   54.954   3.5387 0.3839874E-01 5.498136 
1 1 1   18   17   25 o   41.912   2.2127  767.867   64.510  861.255  151.459  747.171   71.301   43.037   3.9634   40.786   1.9688 2.251335 4.425437 
1 1 1   18   17   26 o   53.128   2.7938  1327.43  128.710  1244.31  200.938  1385.26  167.609   51.405   4.4022   54.851   3.4413 -3.446484 5.587690 
1 1 1   18   17   27 o   66.700   3.8912  2076.22  230.461   0.0000   0.0000  2076.22  230.461  ?   ?    66.700   3.8912      ?      ? 
1 1 1   18   18    0 o   89.725   3.4896  3703.95  271.506  3164.46  399.271  4167.99  370.299   83.299   5.4517   96.151   4.3576 -0.000000 0.000000 
1 1 1   18   18    1 o   29.582   1.7704  389.480   45.180  384.884   57.303  397.031   73.451   29.373   2.1971   29.790   2.7767 -0.4174309 3.540835 
1 1 1   18   18    2 o   86.721   2.7185  3404.71  199.196  3442.95  247.290  3334.04  336.154   87.619   3.1785   85.824   4.4111 1.794891 5.436969 
1 1 1   18   18    3 o   19.507   1.5998  170.009   27.677  178.661   38.983  161.216   39.300   20.011   2.1939   19.003   2.3290 1.007961 3.199640 
1 1 1   18   18    4 o   61.191   2.1582  1639.15  113.563  1530.47  141.777  1833.72  189.695   58.486   2.7300   63.895   3.3435 -5.409355 4.316482 
1 1 1   18   18    5 o   53.087   2.1954  1229.28   95.722  1355.88  175.682  1175.82  114.154   54.883   3.6050   51.291   2.5065 3.592331 4.390710 
1 1 1   18   18    6 o   13.051   4.4650   71.323   62.237   71.323   62.237   0.0000   0.0000   13.051   4.4650  ?   ?       ?      ? 
1 1 1   18   18    7 f   54.960   1.7807  1350.61   86.879  1372.83  122.270  1327.96  123.470   55.421   2.4846   54.498   2.5515 0.9230919 3.561378 
1 1 1   18   18    8 o   90.283   2.3599  3668.31  188.832  3903.95  266.157  3429.49  267.949   93.246   3.2146   87.320   3.4558 5.925735 4.719785 
1 1 1   18   18    9 o   82.952   3.0838  3272.21  204.140  3507.95  246.097  2752.17  365.517   88.399   3.1353   77.506   5.3112 10.89300 6.167517 
1 1 1   18   18   10 o   51.633   1.8655  1169.81   77.878  1250.55  145.957  1137.67   92.081   52.771   3.1149   50.495   2.0537 2.275490 3.731008 
1 1 1   18   18   11 o   80.667   2.1621  2929.22  154.419  2732.21  221.341  3116.04  215.537   77.975   3.1968   83.358   2.9120 -5.382507 4.324278 
1 1 1   18   18   12 f   82.105   2.2420  3064.80  161.154  2528.71  231.027  3572.88  224.908   74.931   3.4723   89.279   2.8371 -14.34814 4.483935 
1 1 1   18   18   13 o   12.940   1.7046   82.689   17.429   60.528   30.546   93.386   21.223   11.402   2.9829   14.477   1.6509 -3.075175 3.409258 
1 1 1   18   18   14 o   15.800   1.8405  114.534   24.981  105.102   36.921  122.496   33.925   15.054   2.8668   16.546   2.3091 -1.492604 3.681099 
1 1 1   18   18   15 o   52.143   2.2785  1240.68   84.265  1201.11  186.535  1250.82   94.451   51.368   4.0896   52.917   2.0101 -1.549530 4.556942 
1 1 1   18   18   16 o   16.342   2.4755  138.173   32.956  161.812   39.508   84.102   59.753   19.011   2.3404   13.673   4.3629 5.338689 4.951025 
1 1 1   18   18   17 o   36.251   1.9427  614.292   59.137  507.028   95.913  680.078   75.114   33.512   3.2232   38.989   2.1696 -5.477268 3.885437 
1 1 1   18   18   18 o   38.694   2.4900  718.338   70.386  606.811  144.024  753.332   80.676   36.365   4.4603   41.023   2.2148 -4.657753 4.979911 
1 1 1   18   18   19 o   64.749   3.7472  1908.37  215.438   0.0000   0.0000  1908.37  215.438  ?   ?    64.749   3.7472      ?      ? 
1 1 1   18   18   20 o   37.862   2.2300  642.643   74.972   0.0000   0.0000  642.643   74.972  ?   ?    37.862   2.2300      ?      ? 
1 1 1   18   18   21 o   52.692   2.3502  1254.48   94.487  1279.30  191.239  1246.47  108.678   52.712   4.0858   52.672   2.3237 0.4056549E-01 4.700362 
1 1 1   18   18   22 o   49.815   2.5502  1124.99  109.129  1200.54  180.875  1081.74  136.842   50.919   4.0005   48.711   3.1638 2.207596 5.100351 
1 1 1   18   18   23 o   33.641   2.6295  514.966   75.781  548.073  126.339  496.360   94.712   34.323   4.1454   32.959   3.2362 1.364040 5.259037 
1 1 1   18   18   24 o   21.401   2.8971  211.294   42.561  227.598   98.612  207.562   47.182   21.378   5.2364   21.424   2.4803 -0.4569435E-01 5.794105 
1 1 1   18   18   25 o   68.142   3.0233  2187.08  180.927  2118.79  273.900  2239.95  240.986   66.894   4.6113   69.390   3.9112 -2.495659 6.046601 
1 1 1   18   18   26 o   35.692   3.2436  585.647  102.797   0.0000   0.0000  585.647  102.797  ?   ?    35.692   3.2436      ?      ? 
1 1 1   18   19    0 o   34.460   2.6406  576.377   72.511  446.192  114.217  664.271   93.849   30.620   4.4818   38.299   2.7938 -0.000000 0.000000 
1 1 1   18   19    1 o   48.014   1.7156  1030.37   73.095  984.001  103.115  1077.21  103.631   46.922   2.4749   49.107   2.3766 -2.184624 3.431269 
1 1 1   18   19    2 o   13.202   2.0996   82.464   24.047   92.788   30.732   66.160   38.619   14.411   2.4016   11.992   3.4448 2.419017 4.199265 
1 1 1   18   19    3 o   80.959   2.1473  2941.39  154.226  3076.08  217.666  2805.60  218.552   82.842   2.9591   79.076   3.1126 3.765961 4.294692 
1 1 1   18   19    4 o   46.786   1.6854  978.193   69.994  1005.26   98.835  950.955   99.139   47.440   2.3463   46.132   2.4202 1.308151 3.370827 
1 1 1   18   19    5 o  117.575   5.8681  6374.98  612.632  6374.98  612.632   0.0000   0.0000  117.575   5.8681  ?   ?       ?      ? 
1 1 1   18   19    6 o   30.523   2.2591  443.850   53.153  365.724  100.134  474.501   62.719   28.443   3.9648   32.603   2.1665 -4.160425 4.518120 
1 1 1   18   19    7 o   34.468   1.5980  530.606   48.905  523.190   68.844  538.161   69.485   34.224   2.2654   34.711   2.2544 -0.4872093 3.196019 
1 1 1   18   19    8 o   22.750   1.4366  235.737   28.232  206.463   43.717  256.681   36.978   21.498   2.2902   24.002   1.7351 -2.504059 2.873228 
1 1 1   18   19    9 o   12.670   2.1202   75.330   23.556   84.850   32.623   64.959   34.050   13.516   2.8100   11.825   3.1757 1.691027 4.240386 
1 1 1   18   19   10 o   64.877   1.9571  1892.92  111.878  1612.77  157.140  2180.89  159.321   59.951   2.9519   69.804   2.5704 -9.853504 3.914209 
1 1 1   18   19   11 o   35.922   1.4763  579.953   46.308  554.736   71.479  598.191   60.790   35.223   2.2854   36.620   1.8695 -1.396229 2.952647 
1 1 1   18   19   12 o   8.1438   2.0761   23.620   18.412   19.702   22.641   31.270   31.639   7.3425   2.6757   8.9450   3.1751 -1.602504 4.152214 
1 1 1   18   19   13 o   25.925   1.4618  311.809   30.754  270.848   54.216  331.243   37.344   24.585   2.4835   27.266   1.5425 -2.680540 2.923543 
1 1 1   18   19   14 o   48.868   1.6318  1089.71   68.342  981.465  109.056  1159.71   87.699   46.772   2.6259   50.963   1.9380 -4.190788 3.263580 
1 1 1   18   19   15 o   63.564   2.5363  1844.44  129.302  1796.28  239.602  1864.22  153.586   62.695   4.3040   64.433   2.6845 -1.737804 5.072535 
1 1 1   18   19   16 o   6.1380   1.9181  -5.0289   16.508  -5.8488   18.407  -1.6594   37.315   4.8843   2.1585   7.3917   3.1713 -2.507392 3.836246 
1 1 1   18   19   17 o   89.832   2.2887  3645.09  182.481  3721.85  262.854  3573.68  253.532   90.732   3.2626   88.933   3.2106 1.799072 4.577417 
1 1 1   18   19   18 o   30.687   3.3088  426.688   90.158   0.0000   0.0000  426.688   90.158  ?   ?    30.687   3.3088      ?      ? 
1 1 1   18   19   19 o   21.320   1.8142  203.135   34.344   0.0000   0.0000  203.135   34.344  ?   ?    21.320   1.8142      ?      ? 
1 1 1   18   19   20 o   59.349   2.7960  1621.70  145.657  1616.45  223.016  1625.60  192.349   59.103   4.2496   59.595   3.6349 -0.4925232 5.592065 
1 1 1   18   19   21 o   22.998   5.1579  260.637  102.731  260.637  102.731   0.0000   0.0000   22.998   5.1579  ?   ?       ?      ? 
1 1 1   18   19   22 o   27.148   1.9600  360.254   41.865  272.451   74.100  401.423   50.739   24.378   3.4232   29.918   1.9100 -5.539730 3.919964 
1 1 1   18   19   23 o   10.474   2.9384   30.642   30.785   37.301   82.014   29.549   33.214   12.102   4.9042   8.8466   3.2382 3.255414 5.876831 
1 1 1   18   19   24 o   15.762   2.2809  146.730   31.922  204.902   38.923   27.215   55.792   21.342   2.0539   10.182   4.0733 11.16038 4.561820 
1 1 1   18   19   25 o   44.014   3.3509  892.685  130.960   0.0000   0.0000  892.685  130.960  ?   ?    44.014   3.3509      ?      ? 
1 1 1   18   20    0 o   43.257   2.6830  890.238   95.739  719.263  150.335  1006.89  124.176   39.297   4.4563   47.218   2.9892 -0.000000 0.000000 
1 1 1   18   20    1 o   32.696   1.6011  477.492   46.465  496.031   66.072  459.351   65.358   33.326   2.2328   32.065   2.2955 1.261250 3.202278 
1 1 1   18   20    2 o   62.156   1.9020  1731.24  104.878  1812.35  148.118  1649.68  148.524   63.631   2.6215   60.682   2.7565 2.948925 3.804007 
1 1 1   18   20    3 o   55.085   2.5571  1357.65  125.075  1357.65  125.075   0.0000   0.0000   55.085   2.5571  ?   ?       ?      ? 
1 1 1   18   20    4 o   9.5841   2.9926   40.887   28.251   40.887   28.251   0.0000   0.0000   9.5841   2.9926  ?   ?       ?      ? 
1 1 1   18   20    5 o   27.179   2.0690  329.982   40.664  333.483   88.800  329.053   45.741   27.191   3.6780   27.167   1.8962 0.2403259E-01 4.138016 
1 1 1   18   20    6 o   53.389   1.7747  1275.02   84.128  1269.72  118.210  1280.45  119.754   53.279   2.4987   53.500   2.5209 -0.2209320 3.549410 
1 1 1   18   20    7 o   45.912   2.4237  942.767   98.808   0.0000   0.0000  942.767   98.808  ?   ?    45.912   2.4237      ?      ? 
1 1 1   18   20    8 o   26.023   1.8708  311.205   41.853  266.866   65.130  342.395   54.624   24.368   3.0100   27.678   2.2226 -3.310015 3.741646 
1 1 1   18   20    9 o   65.701   1.9659  1937.66  114.593  1835.79  160.958  2042.36  163.183   63.936   2.8352   67.466   2.7240 -3.530838 3.931729 
1 1 1   18   20   10 o   28.696   1.6424  365.716   41.591  313.398   56.399  428.085   61.580   26.456   2.4009   30.937   2.2417 -4.480888 3.284747 
1 1 1   18   20   11 o   22.197   1.7063  220.352   33.567  201.924   46.576  240.268   48.419   21.228   2.4709   23.166   2.3539 -1.937813 3.412636 
1 1 1   18   20   12 o   65.257   1.7860  1922.50  100.630  1849.20  160.749  1969.74  129.043   64.149   2.8221   66.366   2.1898 -2.216652 3.572060 
1 1 1   18   20   13 o   45.605   1.6972  933.857   68.554  893.203   99.114  971.145   94.922   44.633   2.5009   46.576   2.2952 -1.942692 3.394469 
1 1 1   18   20   14 o   17.823   2.0331  144.634   30.427   97.867   41.063  201.576   45.309   14.439   3.2776   21.206   2.4063 -6.766298 4.066102 
1 1 1   18   20   15 o   24.344   1.9650  254.056   41.106  220.265   50.905  317.388   69.689   22.148   2.5884   26.541   2.9571 -4.392658 3.929960 
1 1 1   18   20   16 o   24.554   3.1123  344.622   50.831  185.501  108.850  388.999   57.484   19.637   5.8241   29.471   2.1967 -9.833408 6.224617 
1 1 1   18   20   17 o   41.169   1.9343  770.305   67.701  739.000  112.110  788.273   84.937   40.415   3.1241   41.924   2.2817 -1.509148 3.868552 
1 1 1   18   20   18 o   37.527   2.9974  637.229   99.876  637.229   99.876   0.0000   0.0000   37.527   2.9974  ?   ?       ?      ? 
1 1 1   18   20   20 o   37.258   2.5957  625.414   83.683  703.496  137.431  579.406  105.494   38.947   3.9740   35.569   3.3402 3.377586 5.191325 
1 1 1   18   20   21 o   58.145   2.3859  1506.52  108.491  1641.59  214.833  1460.28  125.697   59.434   4.0708   56.856   2.4898 2.578217 4.771829 
1 1 1   18   20   22 o   35.369   2.4602  577.935   64.014  572.750  135.053  579.438   72.699   34.901   4.3579   35.837   2.2846 -0.9353676 4.920456 
1 1 1   18   20   23 o   13.435   2.9741   60.792   24.973  122.198   87.515   55.348   26.056   16.039   5.2926   10.831   2.7146 5.208126 5.948105 
1 1 1   18   20   24 o   31.307   3.3147  451.338   92.144   0.0000   0.0000  451.338   92.144  ?   ?    31.307   3.3147      ?      ? 
1 1 1   18   21    0 o   15.705   3.1842  143.448   38.140  109.798   64.116  161.876   47.447   13.160   5.4886   18.250   3.2298 -0.000000 0.000000 
1 1 1   18   21    1 o   22.323   1.6234  223.174   32.092  241.461   45.345  204.822   45.426   23.247   2.1968   21.398   2.3908 1.848787 3.246788 
1 1 1   18   21    2 o   9.7231   2.3960   33.504   22.439   27.879   25.699   51.554   46.036   8.2908   2.8676   11.155   3.8392 -2.864737 4.791914 
1 1 1   18   21    3 o   10.514   2.8803   51.201   27.684   51.201   27.684   0.0000   0.0000   10.514   2.8803  ?   ?       ?      ? 
1 1 1   18   21    4 o   49.476   2.3298  1102.99  102.330  1124.74  146.698  1082.39  142.814   49.948   3.3077   49.004   3.2821 0.9436264 4.659688 
1 1 1   18   21    5 o   47.089   1.7356  993.724   72.353  898.155  101.465  1092.60  103.203   44.767   2.5525   49.411   2.3523 -4.643414 3.471115 
1 1 1   18   21    6 f   25.418   1.8613  293.587   41.149  268.346   63.368  311.991   54.109   24.432   2.9210   26.405   2.3078 -1.973831 3.722656 
1 1 1   18   21    7 o   73.148   2.5642  2500.49  157.207  2160.21  259.689  2697.32  197.509   68.828   4.2492   77.467   2.8713 -8.639282 5.128340 
1 1 1   18   21    8 o   16.361   2.6307  131.311   34.805  102.345   66.594  142.198   40.825   14.916   4.5842   17.807   2.5820 -2.890633 5.261378 
1 1 1   18   21    9 o   53.839   1.8104  1299.78   86.547  1299.73  122.674  1299.83  122.120   53.837   2.5662   53.842   2.5544 -0.4535675E-02 3.620786 
1 1 1   18   21   10 o   51.381   1.7744  1183.83   80.921  1224.79  114.528  1143.01  114.352   52.277   2.4673   50.485   2.5509 1.791790 3.548878 
1 1 1   18   21   11 o   32.886   1.5321  484.560   44.194  488.689   58.287  478.976   67.783   33.071   1.9849   32.701   2.3344 0.3701820 3.064164 
1 1 1   18   21   12 o   28.221   1.6622  357.094   41.625  345.910   59.235  368.005   58.506   27.779   2.4015   28.664   2.2987 -0.8849545 3.324330 
1 1 1   18   21   13 f   63.975   2.3414  1849.40  126.581  1845.57  156.658  1856.60  214.849   64.061   2.7541   63.889   3.7872 0.1716881 4.682713 
1 1 1   18   21   14 o   50.486   2.1116  1145.21   90.857  1133.14  113.339  1166.92  151.985   50.226   2.5413   50.745   3.3730 -0.5192490 4.223237 
1 1 1   18   21   15 o   77.082   2.5672  2699.20  167.634  2684.79  207.940  2725.94  283.312   77.077   3.0383   77.087   4.1390 -0.1043701E-01 5.134459 
1 1 1   18   21   16 o   42.504   3.2649  819.727  123.220   0.0000   0.0000  819.727  123.220  ?   ?    42.504   3.2649      ?      ? 
1 1 1   18   21   17 o   13.799   1.8898   91.413   21.348   75.984   36.168   99.664   26.447   12.686   3.2087   14.912   1.9974 -2.226350 3.779561 
1 1 1   18   21   18 o   28.409   1.9847  350.687   48.647  305.075   60.666  432.844   81.419   25.967   2.6311   30.851   2.9722 -4.883667 3.969466 
1 1 1   18   21   19 o   26.064   2.1289  297.600   46.886  273.654   57.095  347.189   82.162   24.594   2.6145   27.535   3.3605 -2.940763 4.257772 
1 1 1   18   21   20 f   9.2174   3.0947   36.686   29.892   0.0000   0.0000   36.686   29.892  ?   ?    9.2174   3.0947      ?      ? 
1 1 1   18   21   21 o   25.767   1.9952  313.480   43.673  251.343   68.072  356.948   56.935   23.406   3.2753   28.128   2.2795 -4.722189 3.990484 
1 1 1   18   21   22 o   15.345   3.2436  120.968   50.271   45.620   91.060  154.000   60.292   12.821   5.1774   17.869   3.9087 -5.047472 6.487176 
1 1 1   18   22    0 o   46.636   2.6063  1010.68  103.570  899.355  159.441  1091.94  136.223   44.160   4.1505   49.112   3.1536 -0.000000 0.000000 
1 1 1   18   22    1 o   17.620   2.5833  146.385   33.936  149.343   38.684  136.508   70.696   18.262   2.3856   16.978   4.5828 1.284147 5.166573 
1 1 1   18   22    2 o   11.424   2.9070   60.921   29.561   60.921   29.561   0.0000   0.0000   11.424   2.9070  ?   ?       ?      ? 
1 1 1   18   22    3 f   25.440   1.7870  293.696   39.808  261.913   59.344  319.697   53.676   24.148   2.7676   26.731   2.2614 -2.582369 3.574049 
1 1 1   18   22    4 o   59.941   1.8894  1612.55  100.516  1549.52  141.524  1676.70  142.786   58.749   2.7129   61.133   2.6304 -2.383732 3.778781 
1 1 1   18   22    5 o   32.265   2.2122  472.044   61.515  335.143   84.695  624.893   89.493   27.221   3.5041   37.309   2.7014 -10.08853 4.424498 
1 1 1   18   22    6 f   37.374   2.1502  626.845   71.225  580.971   97.655  678.984  104.110   35.915   3.0622   38.834   3.0192 -2.919224 4.300366 
1 1 1   18   22    7 o   41.990   2.1888  805.271   74.396  821.372   89.124  768.269  135.111   42.826   2.3437   41.155   3.6973 1.671299 4.377563 
1 1 1   18   22    8 o   33.012   1.6748  488.540   48.984  447.549   68.756  530.790   69.803   31.595   2.4508   34.430   2.2833 -2.835155 3.349593 
1 1 1   18   22    9 o   51.719   2.3859  1202.80   98.600  1227.36  186.090  1193.21  116.261   51.874   4.0401   51.564   2.5392 0.3097496 4.771790 
1 1 1   18   22   10 o   26.436   1.6492  312.704   38.685  301.376   53.506  325.111   55.996   25.936   2.3234   26.936   2.3412 -1.000025 3.298375 
1 1 1   18   22   11 o   46.341   1.7336  964.291   71.274  934.051  101.816  993.349   99.807   45.616   2.5137   47.067   2.3881 -1.450802 3.467269 
1 1 1   18   22   12 o   16.935   2.4742  131.369   33.349  129.613   39.356  135.841   62.804   16.979   2.6105   16.892   4.2039 0.8665657E-01 4.948499 
1 1 1   18   22   13 o   68.657   1.9800  2124.51  120.677  2142.51  172.920  2107.43  168.492   68.931   2.8252   68.383   2.7749 0.5480804 3.959995 
1 1 1   18   22   14 o   41.764   2.0130  777.144   71.951  750.104   89.755  825.766  120.356   40.845   2.4748   42.682   3.1757 -1.837498 4.026081 
1 1 1   18   22   15 o   35.783   2.1819  580.081   69.094  567.330   93.535  595.398  102.509   35.378   2.9775   36.188   3.1902 -0.8096809 4.363787 
1 1 1   18   22   16 f   20.081   1.6685  184.311   27.372  174.948   48.857  188.594   33.045   19.643   2.8011   20.519   1.8137 -0.8758812 3.336997 
1 1 1   18   22   17 o   15.945   2.8319  135.732   28.643   75.078   91.608  142.305   30.154   14.077   5.3333   17.812   1.9065 -3.735538 5.663828 
1 1 1   18   22   18 o   34.021   1.7158  525.782   51.482  469.459   74.158  578.180   71.527   32.212   2.5927   35.831   2.2482 -3.619247 3.431696 
1 1 1   18   22   19 o   37.814   1.6978  646.951   56.879  633.678   82.729  658.851   78.329   37.421   2.4897   38.208   2.3088 -0.7866249 3.395505 
1 1 1   18   22   20 o   64.614   3.8674  1940.69  221.886   0.0000   0.0000  1940.69  221.886  ?   ?    64.614   3.8674      ?      ? 
1 1 1   18   22   21 o   19.519   4.0477  184.173   67.853   0.0000   0.0000  184.173   67.853  ?   ?    19.519   4.0477      ?      ? 
1 1 1   18   23    0 o   25.218   4.4392  311.011   90.201  311.011   90.201   0.0000   0.0000   25.218   4.4392   25.218   4.4392 -0.000000 0.000000 
1 1 1   18   23    1 o   21.989   2.3905  216.690   46.674  216.690   46.674   0.0000   0.0000   21.989   2.3905  ?   ?       ?      ? 
1 1 1   18   23    2 o   25.198   2.3049  285.185   45.392  290.350   88.694  283.352   52.835   25.248   3.9562   25.147   2.3662 0.1015491 4.609793 
1 1 1   18   23    3 o   53.518   1.8046  1286.72   85.570  1184.70  120.603  1390.15  121.431   51.359   2.6446   55.678   2.4562 -4.319275 3.609264 
1 1 1   18   23    4 o   54.061   2.1632  1336.88   99.188  1250.21  163.887  1386.98  124.598   52.525   3.5139   55.597   2.5239 -3.072071 4.326415 
1 1 1   18   23    5 o   39.009   1.8918  668.101   64.169  759.484  104.076  612.056   81.505   41.080   2.8532   36.938   2.4850 4.141674 3.783689 
1 1 1   18   23    6 o   38.486   1.9246  643.557   63.620  584.257   78.998  752.994  107.318   36.091   2.4651   40.882   2.9564 -4.790356 3.849263 
1 1 1   18   23    7 o   40.397   2.0084  734.901   69.116  735.673   86.408  733.528  115.161   40.505   2.4025   40.289   3.2191 0.2167702 4.016778 
1 1 1   18   23    8 f   37.333   1.6009  624.240   52.650  626.186   79.642  622.729   70.172   37.364   2.4005   37.302   2.1186 0.6118011E-01 3.201704 
1 1 1   18   23    9 o   40.092   2.4540  760.783   75.039  666.667  145.905  794.630   87.498   38.092   4.3137   42.091   2.3411 -3.998482 4.908018 
1 1 1   18   23   10 o   36.463   2.6909  596.818   86.396  701.564  132.399  519.141  114.015   39.204   3.8034   33.723   3.8076 5.480976 5.381791 
1 1 1   18   23   11 o   26.738   2.0740  303.099   46.919  262.468   56.858  389.823   83.067   24.143   2.6522   29.332   3.1894 -5.188557 4.148042 
1 1 1   18   23   12 o   41.979   1.7060  794.105   63.444  754.967   91.294  830.660   88.230   40.955   2.5105   43.004   2.3106 -2.048893 3.411936 
1 1 1   18   23   13 o   28.661   1.8636  362.425   42.773  351.650   50.242  390.803   81.532   28.004   2.0205   29.318   3.1319 -1.314571 3.727130 
1 1 1   18   23   14 o   43.604   1.9100  860.316   69.826  863.180  120.419  858.865   85.705   43.517   3.1164   43.691   2.2092 -0.1742516 3.819989 
1 1 1   18   23   15 o   53.540   1.7647  1299.00   83.436  1250.40  123.196  1340.19  113.405   52.557   2.6399   54.523   2.3425 -1.965996 3.529314 
1 1 1   18   23   16 f   15.817   2.1416  115.255   29.156   66.081   39.178  176.293   43.649   11.879   3.4863   19.755   2.4883 -7.875560 4.283212 
1 1 1   18   23   17 o   69.128   2.5356  2124.12  142.223  2411.35  267.576  2011.02  167.906   71.776   4.1984   66.480   2.8444 5.296638 5.071186 
1 1 1   18   23   18 o   39.711   1.6484  720.015   57.164  659.708   86.902  766.012   75.894   38.159   2.5648   41.263   2.0714 -3.103905 3.296788 
1 1 1   18   23   19 o   55.727   2.1596  1394.92  100.820  1344.14  122.698  1500.47  176.900   54.450   2.5378   57.003   3.4950 -2.552551 4.319159 
1 1 1   18   24    1 o   39.660   2.0880  693.697   61.277  738.188  131.147  681.271   69.308   40.288   3.6660   39.031   1.9998 1.256760 4.176009 
1 1 1   18   24    2 o   41.022   1.7001  755.069   61.902  728.036   87.227  782.498   87.862   40.276   2.4390   41.768   2.3690 -1.492046 3.400179 
1 1 1   18   24    3 o   42.295   2.0380  822.919   73.080  746.581  119.755  868.217   92.249   40.594   3.3223   43.995   2.3614 -3.400757 4.076032 
1 1 1   18   24    4 o   38.903   1.6872  679.128   58.282  673.143   82.331  685.141   82.515   38.730   2.3941   39.076   2.3781 -0.3463974 3.374470 
1 1 1   18   24    5 o   25.189   1.5131  282.306   32.844  291.912   53.720  276.571   41.505   25.504   2.3721   24.875   1.8791 0.6296101 3.026238 
1 1 1   18   24    6 o   37.706   1.6981  638.322   56.851  633.851   80.271  642.823   80.529   37.573   2.4061   37.839   2.3968 -0.2666206 3.396102 
1 1 1   18   24    7 o   10.770   2.3413   44.867   21.158   37.845   23.843   70.891   45.902   9.1152   2.7309   12.425   3.8039 -3.310005 4.682652 
1 1 1   18   24    8 o   12.948   2.5491   80.303   30.311   89.767   38.466   64.799   49.233   13.805   3.2003   12.091   3.9687 1.714554 5.098259 
1 1 1   18   24    9 o   45.416   2.1648  924.751   82.223  905.008  100.193  965.470  143.888   44.832   2.5169   45.999   3.5229 -1.166138 4.329562 
1 1 1   18   24   10 o   32.863   2.7623  500.288   79.040  480.662  122.999  514.092  103.159   32.184   4.3040   33.541   3.4637 -1.356941 5.524685 
1 1 1   18   24   11 o   22.031   2.3069  232.549   41.744  257.904   53.557  193.301   66.635   23.899   2.5238   20.164   3.8623 3.735147 4.613798 
1 1 1   18   24   12 o   47.856   2.1504  1053.39   86.873  1077.78  108.164  1009.06  145.817   48.844   2.4939   46.869   3.5038 1.974838 4.300742 
1 1 1   18   24   13 o   50.415   2.4053  1163.46  107.551  1138.98  148.038  1190.83  156.515   49.881   3.3424   50.949   3.4597 -1.067909 4.810502 
1 1 1   18   24   14 o   30.900   2.0516  433.373   53.844  431.497   67.014  436.790   90.445   30.912   2.4415   30.888   3.2977 0.2445030E-01 4.103150 
1 1 1   18   24   15 o   42.899   1.7243  831.372   65.613  885.375   94.148  780.375   91.490   44.266   2.3953   41.532   2.4809 2.733971 3.448523 
1 1 1   18   24   16 o   61.830   1.8603  1733.99  102.098  1678.34  144.035  1790.19  144.746   60.814   2.6673   62.845   2.5939 -2.030552 3.720599 
1 1 1   18   24   17 o   18.270   1.4554  151.038   23.450  132.199   33.385  169.385   32.946   17.122   2.1959   19.417   1.9109 -2.295486 2.910889 
1 1 1   18   24   18 o   7.6847   2.3372  -6.2757   24.742 -15.0020   28.228   22.658   51.401   5.7140   2.5874   9.6554   3.8931 -3.941461 4.674455 
1 1 1   18   25    0 f   34.192   3.7670  545.068  110.826  545.068  110.826   0.0000   0.0000   34.192   3.7670   34.192   3.7670 -0.000000 0.000000 
1 1 1   18   25    1 o   5.3650   1.6933 -13.7119   17.168   1.6286   23.543 -31.1365   25.091   6.0489   2.5541   4.6811   2.2239 1.367802 3.386659 
1 1 1   18   25    2 o   30.304   2.3742  412.730   63.885   0.0000   0.0000  412.730   63.885  ?   ?    30.304   2.3742      ?      ? 
1 1 1   18   25    3 o   12.038   2.1003   67.060   23.587   34.628   32.676  102.344   34.083   9.2307   3.2312   14.846   2.6843 -5.615342 4.200685 
1 1 1   18   25    4 o   24.543   1.7112  271.084   37.269  268.993   53.546  273.049   51.904   24.445   2.4669   24.641   2.3722 -0.1964111 3.422471 
1 1 1   18   25    5 o   42.062   1.7237  796.822   64.328  836.711   91.326  757.544   90.625   43.120   2.3853   41.004   2.4890 2.115074 3.447436 
1 1 1   18   25    6 o   47.025   1.7801  997.247   74.325  1010.99  105.749  983.832  104.486   47.345   2.5154   46.704   2.5195 0.6413879 3.560251 
1 1 1   18   25    7 o   17.010   2.0591  134.363   30.152  120.743   43.841  146.587   41.534   16.010   3.1959   18.010   2.5972 -1.999750 4.118201 
1 1 1   18   25    8 o   36.311   2.1493  592.918   69.299  592.918   69.299   0.0000   0.0000   36.311   2.1493  ?   ?       ?      ? 
1 1 1   18   25    9 o   31.882   2.4258  458.789   68.672  458.789   68.672   0.0000   0.0000   31.882   2.4258  ?   ?       ?      ? 
1 1 1   18   25   10 o   27.316   1.9903  344.655   42.231  351.630   49.351  325.579   81.616   27.990   1.9857   26.643   3.4499 1.346838 3.980564 
1 1 1   18   25   11 o   8.7182   3.5594   14.674   43.591   0.0000   0.0000   14.674   43.591  ?   ?    8.7182   3.5594      ?      ? 
1 1 1   18   25   12 o   38.458   3.3274  678.676  113.626   0.0000   0.0000  678.676  113.626  ?   ?    38.458   3.3274      ?      ? 
1 1 1   18   25   13 o   28.303   1.5366  363.743   37.862  376.893   49.478  345.161   58.814   28.969   1.9235   27.636   2.3967 1.333279 3.073109 
1 1 1   18   25   14 o   25.753   1.7045  299.827   38.909  299.607   56.689  300.022   53.500   25.730   2.4812   25.775   2.3376 -0.4531670E-01 3.408931 
1 1 1   18   25   15 o   11.813   1.7129   68.035   16.875   52.035   28.025   77.135   21.137   10.517   2.9050   13.110   1.8157 -2.593100 3.425752 
1 1 1   18   25   16 o   15.494   2.1615  110.294   29.496   50.081   39.323  187.757   44.601   10.632   3.5495   20.356   2.4676 -9.723894 4.322990 
1 1 1   18   26    0 o   57.668   3.6762  1522.05  186.490   0.0000   0.0000  1522.05  186.490   57.668   3.6762   57.668   3.6762 -0.000000 0.000000 
1 1 1   18   26    1 o   34.855   2.4728  568.685   74.916  644.205  101.240  477.279  111.380   37.607   3.0318   32.103   3.9073 5.504307 4.945589 
1 1 1   18   26    2 o   51.497   2.1514  1227.00   92.009  1151.90  158.614  1265.10  112.957   50.043   3.5695   52.950   2.4025 -2.907379 4.302728 
1 1 1   18   26    3 o   28.555   1.7901  367.525   44.972  376.278   68.723  360.969   59.476   28.820   2.6855   28.291   2.3676 0.5293865 3.580119 
1 1 1   18   26    4 o   23.749   2.6856  256.766   48.147  280.309   95.907  248.833   55.671   24.058   4.6579   23.440   2.6747 0.6175613 5.371268 
1 1 1   18   26    5 o   7.5755   2.2248   7.3783   24.590   6.9515   36.049   7.7497   33.627   7.6674   3.1938   7.4836   3.0982 0.1837473 4.449622 
1 1 1   18   26    6 o   29.426   2.0819  381.901   46.270  371.529   52.704  416.771   96.637   28.758   2.0640   30.095   3.6163 -1.337055 4.163877 
1 1 1   18   26    7 o   52.201   2.2273  1223.16   97.947  1179.59  119.904  1310.54  169.807   51.039   2.6458   53.363   3.5837 -2.324436 4.454524 
1 1 1   18   26    8 o   16.151   2.2293  123.061   30.818  126.667   43.408  119.396   43.760   16.410   3.0925   15.891   3.2117 0.5189238 4.458516 
1 1 1   18   26    9 o   14.678   2.2912   99.625   25.603   99.057   29.166  101.534   53.451   14.825   2.2157   14.531   4.0111 0.2943144 4.582409 
1 1 1   18   26   10 o   21.729   2.3875  216.928   45.876  215.498   62.067  218.649   68.111   21.684   3.2236   21.775   3.5226 -0.9181786E-01 4.775001 
1 1 1   18   26   11 o   11.551   2.5358   49.311   28.412   26.128   34.291  100.075   50.744   8.6752   3.2687   14.427   3.8778 -5.751407 5.071635 
1 1 1   18   26   12 o   30.763   2.7177  436.308   72.154  457.642  117.663  423.450   91.345   31.205   4.2465   30.321   3.3927 0.8832703 5.435399 
1 1 1   18   26   13 o   14.834   3.3056   87.376   46.120  160.118   85.749   57.769   54.706   17.939   5.1270   11.730   4.1739 6.208847 6.611125 
1 1 1   18   27    0 o   27.459   2.6371  363.122   59.563  323.004   87.785  397.349   81.083   25.740   4.1687   29.177   3.2309 -0.000000 0.000000 
1 1 1   18   27    1 o   8.9944   1.8686   37.386   15.256   34.402   27.370   38.732   18.375   8.8964   2.9609   9.0924   2.2801 -0.1960564 3.737113 
1 1 1   18   27    2 o   9.6164   2.6179   29.678   30.683   27.910   38.605   32.712   50.561   9.0931   3.4581   10.140   3.9313 -1.046643 5.235810 
1 1 1   18   27    3 o   50.063   2.2052  1166.41   92.782  1079.33  155.521  1214.53  115.609   48.330   3.6240   51.797   2.5136 -3.467346 4.410427 
1 1 1   18   27    4 o   20.841   2.8456  207.101   44.455  203.764   89.751  208.186   51.174   20.267   5.0146   21.414   2.6913 -1.146910 5.691206 
1 1 1   18   27    5 o   17.629   3.4717  153.697   56.270  143.402   85.211  161.657   74.931   17.112   5.1708   18.147   4.6340 -1.035015 6.943432 
1 1 1   18   27    6 o   38.317   2.2063  675.126   70.238  682.116   85.786  660.912  122.339   38.824   2.4884   37.809   3.6440 1.015194 4.412616 
1 1 1   18   27    7 f   6.9224   2.1377  -4.5524   24.205  -0.0571   30.294 -12.4891   40.253   6.6998   2.8655   7.1450   3.1731 -0.4452090 4.275491 
1 1 1   18   27    8 o   22.450   2.0008  237.427   36.960  206.727   63.375  253.250   45.499   21.195   3.3675   23.706   2.1615 -2.511044 4.001566 
1 1 1   18   27    9 o   41.705   2.2355  816.174   80.635  683.672  121.758  919.685  107.617   38.437   3.5675   44.974   2.6948 -6.537167 4.470927 
1 1 1   18   27   10 o   18.776   1.5212  159.104   25.281  160.840   34.520  157.097   37.127   18.899   2.0571   18.653   2.2416 0.2458668 3.042470 
1 1 1   18   28    0 o   10.396   3.4536   74.428   38.503   43.204   66.167   90.413   47.344   8.7104   5.1019   12.081   4.6561 -0.000000 0.000000 
1 1 1   18   28    1 o   7.9811   2.1945   18.692   22.325   23.349   32.711   14.632   30.545   8.3631   3.1825   7.5992   3.0224 0.7639365 4.389039 
1 1 1   18   28    2 o   33.920   2.0615  526.693   59.489  530.439   74.422  520.063   99.004   34.225   2.4489   33.615   3.3170 0.6102638 4.123053 
1 1 1   18   28    3 o   7.6986   2.2649   8.3416   25.108   12.147   31.732   1.9699   41.062   7.5470   3.0533   7.8501   3.3463 -0.3030748 4.529879 
1 1 1   18   28    4 o   13.363   3.0010   83.765   38.570   87.400   46.538   75.791   68.928   13.501   3.7487   13.225   4.6873 0.2764091 6.002000 
1 1 1   18   28    5 o   8.9060   2.3001   27.492   19.632   25.226   21.777   37.327   45.362   7.7389   2.6412   10.073   3.7665 -2.334207 4.600269 
1 1 1   19    0    1 o   16.059   2.3271  121.572   31.156  121.572   31.156   0.0000   0.0000   16.059   2.3271   16.059   2.3271 -0.000000 0.000000 
1 1 1   19    0    2 o  138.322   6.2083  8593.33  759.012  8593.33  759.012   0.0000   0.0000  138.322   6.2083  138.322   6.2083 -0.000000 0.000000 
1 1 1   19    0    4 o   18.675   3.5362  170.742   52.513  170.742   52.513   0.0000   0.0000   18.675   3.5362   18.675   3.5362 -0.000000 0.000000 
1 1 1   19    0    5 o  279.102   8.3987 35062.99  2077.17 35062.99  2077.17   0.0000   0.0000  279.102   8.3987  279.102   8.3987 -0.000000 0.000000 
1 1 1   19    0    6 o   96.857   4.6539  4208.73  398.146  4208.73  398.146   0.0000   0.0000   96.857   4.6539   96.857   4.6539 -0.000000 0.000000 
1 1 1   19    0    7 o  153.662   4.7869 10555.79  651.701 10555.79  651.701   0.0000   0.0000  153.662   4.7869  153.662   4.7869 -0.000000 0.000000 
1 1 1   19    0    8 o   22.687   2.0926  234.481   41.332  234.481   41.332   0.0000   0.0000   22.687   2.0926   22.687   2.0926 -0.000000 0.000000 
1 1 1   19    0    9 o   96.424   3.2588  4150.50  278.292  4150.50  278.292   0.0000   0.0000   96.424   3.2588   96.424   3.2588 -0.000000 0.000000 
1 1 1   19    0   10 o   12.692   2.6133   87.464   24.225   87.468   29.155   87.453   43.539   13.214   2.8296   12.171   4.3945 -0.000000 0.000000 
1 1 1   19    0   11 o   38.363   2.1192  666.889   71.152  673.974   99.755  659.552  101.516   38.586   2.9512   38.140   3.0421 -0.000000 0.000000 
1 1 1   19    0   12 f   47.300   2.2109  1001.04   92.393  1001.04   92.393   0.0000   0.0000   47.300   2.2109   47.300   2.2109 -0.000000 0.000000 
1 1 1   19    0   13 o   9.8833   3.2434   55.459   25.244   55.459   25.244   0.0000   0.0000   9.8833   3.2434   9.8833   3.2434 -0.000000 0.000000 
1 1 1   19    0   14 o   18.871   1.6588  161.866   27.302  161.866   27.302   0.0000   0.0000   18.871   1.6588   18.871   1.6588 -0.000000 0.000000 
1 1 1   19    0   15 o  157.241   4.9226 11101.06  685.772 11101.06  685.772   0.0000   0.0000  157.241   4.9226  157.241   4.9226 -0.000000 0.000000 
1 1 1   19    0   16 o   29.949   1.5722  406.482   40.694  411.604   53.536  399.473   62.626   30.225   2.0153   29.673   2.4136 -0.000000 0.000000 
1 1 1   19    0   17 o   69.823   3.8366  2197.23  236.221   0.0000   0.0000  2197.23  236.221   69.823   3.8366   69.823   3.8366 -0.000000 0.000000 
1 1 1   19    0   18 o   86.100   4.3673  3344.79  331.927   0.0000   0.0000  3344.79  331.927   86.100   4.3673   86.100   4.3673 -0.000000 0.000000 
1 1 1   19    0   19 o  122.199   5.7153  6774.88  617.056  6774.88  617.056   0.0000   0.0000  122.199   5.7153  122.199   5.7153 -0.000000 0.000000 
1 1 1   19    0   20 o   83.575   3.0422  3155.30  224.396  3169.02  317.802  3141.65  316.888   83.759   4.2989   83.391   4.3058 -0.000000 0.000000 
1 1 1   19    0   21 o   7.8015   1.5817   31.021   11.917   8.2539   15.518   63.751   18.606   4.1204   2.4436   11.483   2.0089 -0.000000 0.000000 
1 1 1   19    0   22 o   81.409   2.6549  3039.93  178.074  3145.94  218.278  2828.97  307.915   83.810   2.9413   79.007   4.4208 -0.000000 0.000000 
1 1 1   19    0   23 o   67.431   2.2738  2002.91  128.832  1914.46  157.819  2179.60  223.052   65.351   2.7305   69.511   3.6366 -0.000000 0.000000 
1 1 1   19    0   24 o  113.839   5.4370  5914.74  546.730  5914.74  546.730   0.0000   0.0000  113.839   5.4370  113.839   5.4370 -0.000000 0.000000 
1 1 1   19    0   25 o   13.313   1.8323   83.225   20.492   83.225   20.492   0.0000   0.0000   13.313   1.8323   13.313   1.8323 -0.000000 0.000000 
1 1 1   19    0   26 o   15.605   2.7649  113.221   31.259   88.451   37.059  174.294   58.192   12.658   3.7857   18.551   4.0308 -0.000000 0.000000 
1 1 1   19    0   27 o   22.707   2.2860  241.218   39.750  236.450   47.882  251.790   71.299   22.632   2.4560   22.782   3.8564 -0.000000 0.000000 
1 1 1   19    0   28 o   2.7376   1.9228 -19.7128   17.966 -19.7128   17.966   0.0000   0.0000   2.7376   1.9228   2.7376   1.9228 -0.000000 0.000000 
1 1 1   19    0   29 o   46.138   1.9955  942.231   75.309  905.935   90.333  1024.95  136.369   44.861   2.2812   47.416   3.2748 -0.000000 0.000000 
1 1 1   19    0   30 o   20.107   2.7903  211.124   38.795  224.537   46.600  180.837   70.023   21.998   2.4652   18.216   5.0065 -0.000000 0.000000 
1 1 1   19    0   31 o   5.0802   2.2435   7.5445   20.220   17.426   22.361 -36.7846   47.361   5.3974   3.0473   4.7630   3.2935 -0.000000 0.000000 
1 1 1   19    0   32 o   33.537   2.0978  513.306   57.582  504.889   70.203  530.611  100.661   33.317   2.4017   33.757   3.4402 -0.000000 0.000000 
1 1 1   19    1    0 o   30.955   1.9791  430.848   53.888  430.848   53.888   0.0000   0.0000   30.955   1.9791   30.955   1.9791 -0.000000 0.000000 
1 1 1   19    1    1 f  108.457   3.0949  5274.40  280.244  5184.34  485.576  5319.38  343.164  107.655   5.0797  109.260   3.5372 -1.604240 6.189896 
1 1 1   19    1    2 o  117.957   3.8146  6232.46  399.335  6003.23  564.749  6461.67  564.741  115.768   5.4939  120.145   5.2937 -4.377014 7.629275 
1 1 1   19    1    3 o   92.173   3.1409  3795.06  256.958  3922.73  363.690  3667.82  363.098   93.730   4.3699   90.616   4.5127 3.113655 6.281708 
1 1 1   19    1    4 o   59.310   2.3976  1571.47  125.750  1408.03  177.829  1734.95  177.846   56.206   3.5632   62.414   3.2091 -6.207722 4.795231 
1 1 1   19    1    5 o  118.779   3.8483  6330.63  405.026  6807.98  573.404  5855.31  572.184  123.294   5.2376  114.264   5.6395 9.030327 7.696543 
1 1 1   19    1    6 o  191.705   5.9305 16702.81  1009.46 16885.31  1428.19 16520.61  1427.00  192.775   8.3436  190.636   8.4301 2.138641 11.86094 
1 1 1   19    1    7 o  114.173   2.6192  5816.12  265.504  5725.68  375.863  5906.20  375.098  113.282   3.7367  115.064   3.6713 -1.781761 5.238427 
1 1 1   19    1    8 o  121.285   2.4961  6526.85  263.973  6739.91  417.564  6385.02  340.686  122.876   3.8271  119.694   3.2055 3.181671 4.992204 
1 1 1   19    1    9 f   57.835   1.5062  1477.48   76.095  1542.99  119.961  1433.38   98.432   58.892   2.2940   56.778   1.9524 2.114220 3.012411 
1 1 1   19    1   10 o   42.231   1.3321  787.867   48.680  816.060   78.804  770.469   61.903   42.831   2.0721   41.632   1.6746 1.199574 2.664120 
1 1 1   19    1   11 o   75.277   1.7608  2513.42  115.453  2576.45  182.950  2471.71  148.831   76.036   2.7097   74.518   2.2493 1.518265 3.521657 
1 1 1   19    1   12 o   31.034   1.4128  429.175   38.777  477.718   55.221  381.954   54.464   32.772   1.8977   29.297   2.0936 3.474260 2.825658 
1 1 1   19    1   13 o  118.628   2.7169  6298.22  286.160  6410.93  405.145  6186.01  404.241  119.695   3.8120  117.562   3.8725 2.133171 5.433899 
1 1 1   19    1   14 o   46.381   1.3616  962.819   54.962  987.135   71.492  927.678   85.944   47.112   1.7090   45.650   2.1203 1.462116 2.723255 
1 1 1   19    1   15 o   73.539   1.7746  2405.15  113.302  2381.34  145.359  2442.00  180.864   73.110   2.2391   73.969   2.7537 -0.8591461 3.549179 
1 1 1   19    1   16 o   19.636   1.3316  168.370   21.444  163.340   25.608  180.177   39.231   19.164   1.5048   20.108   2.1973 -0.9437122 2.663170 
1 1 1   19    1   17 o   46.819   1.9346  986.364   73.705  997.144   88.370  961.724  133.600   47.303   2.1039   46.336   3.2472 0.9671555 3.869183 
1 1 1   19    1   18 o   30.956   1.8308  432.250   43.157  419.789   86.826  436.339   49.736   30.608   3.1947   31.304   1.7893 -0.6965904 3.661688 
1 1 1   19    1   19 o   12.525   1.4768   78.994   14.383   51.266   24.233   94.074   17.871   10.506   2.6094   14.543   1.3839 -4.036825 2.953641 
1 1 1   19    1   20 o   53.811   1.4586  1281.15   68.724  1350.56  107.659  1233.42   89.280   55.014   2.2039   52.607   1.9113 2.406788 2.917227 
1 1 1   19    1   21 o   50.959   1.5191  1157.23   67.102  1165.61  107.382  1151.86   85.949   51.083   2.3674   50.835   1.9041 0.2473946 3.038134 
1 1 1   19    1   22 o   66.975   1.8772  2008.23  111.631  2006.09  158.761  2010.32  156.994   66.936   2.6711   67.014   2.6384 -0.7744598E-01 3.754453 
1 1 1   19    1   23 o   77.610   1.8990  2711.77  127.076  2636.03  204.344  2759.53  162.268   76.637   3.0029   78.582   2.3255 -1.944633 3.798070 
1 1 1   19    1   24 o   40.855   1.8913  733.589   62.125  784.678  117.521  713.775   73.187   41.737   3.1711   39.973   2.0620 1.763752 3.782549 
1 1 1   19    1   25 o   59.739   2.2287  1604.67  110.391  1618.72  194.894  1598.04  133.951   59.772   3.6721   59.706   2.5266 0.6642914E-01 4.457360 
1 1 1   19    1   26 o   65.969   1.7185  1948.58   98.523  1962.19  156.461  1939.64  126.824   66.095   2.6659   65.843   2.1692 0.2523422 3.436978 
1 1 1   19    1   27 o   57.079   1.4418  1456.96   73.071  1455.06  103.831  1458.84  102.851   57.040   2.0500   57.118   2.0279 -0.7854843E-01 2.883582 
1 1 1   19    1   28 f   79.520   2.1060  2856.41  148.662  2947.46  211.135  2766.90  209.356   80.793   2.9431   78.247   3.0132 2.545395 4.212038 
1 1 1   19    1   29 o   23.896   1.2393  250.534   26.043  297.573   40.178  216.449   34.201   25.794   1.7543   21.999   1.7509 3.794828 2.478524 
1 1 1   19    1   30 o   10.688   1.7560   54.032   16.397   45.983   23.815   61.287   22.609   9.9084   2.6537   11.467   2.3005 -1.558459 3.512031 
1 1 1   19    1   31 o   54.322   1.2968  1323.57   62.514  1382.84   88.887  1265.57   87.936   55.535   1.8026   53.109   1.8647 2.425308 2.593515 
1 1 1   19    1   32 o   13.410   1.6044   89.963   16.775  103.323   20.628   63.879   28.824   15.199   1.5285   11.622   2.8215 3.576619 3.208874 
1 1 1   19    2    0 o   25.110   2.0586  285.704   45.190  285.704   45.190   0.0000   0.0000   25.110   2.0586   25.110   2.0586 -0.000000 0.000000 
1 1 1   19    2    1 o  122.533   3.9594  6741.00  429.478  7343.31  607.419  6138.86  607.328  128.068   5.3415  116.998   5.8460 11.06994 7.918816 
1 1 1   19    2    2 o  111.254   3.1564  5543.44  293.458  5574.32  359.412  5481.71  508.280  111.833   3.6194  110.675   5.1721 1.157539 6.312742 
1 1 1   19    2    3 o  137.349   4.3488  8471.71  530.366  8432.49  750.250  8510.88  749.851  137.027   6.1662  137.671   6.1341 -0.6436005 8.697602 
1 1 1   19    2    4 o   70.580   2.1723  2121.27  131.005  2573.25  225.050  1889.62  161.117   75.999   3.3349   65.161   2.7846 10.83883 4.344639 
1 1 1   19    2    5 o   69.016   2.1968  2085.26  127.612  2233.53  222.089  2012.18  155.921   70.784   3.5335   67.247   2.6112 3.537178 4.393638 
1 1 1   19    2    6 o  187.137   4.8937 15589.17  770.789 16478.79  1336.07 15145.39  943.659  190.628   7.8933  183.645   5.7870 6.983307 9.787364 
1 1 1   19    2    7 o   90.875   2.7200  3709.10  205.907  3618.55  357.628  3754.01  251.837   89.955   4.4774   91.796   3.0897 -1.841064 5.439920 
1 1 1   19    2    8 o  291.901   7.5644 38637.06  1863.28 42160.27  3228.42 36877.29  2281.65  299.953   12.121  283.849   9.0527 16.10471 15.12872 
1 1 1   19    2    9 o  133.413   2.9935  7959.74  354.606  8048.47  501.892  7871.29  501.085  134.161   4.2131  132.666   4.2537 1.494095 5.986984 
1 1 1   19    2   10 o   13.789   1.2595   87.536   14.853  100.253   19.549   70.168   22.846   15.019   1.4658   12.559   2.0486 2.460094 2.519013 
1 1 1   19    2   11 o   81.772   1.8782  2987.66  133.265  2940.35  211.426  3018.85  171.657   81.200   2.9323   82.343   2.3478 -1.142181 3.756404 
1 1 1   19    2   12 o  122.303   3.3455  6608.60  344.688  7069.20  598.197  6379.65  421.740  125.232   5.3795  119.375   3.9787 5.856850 6.691015 
1 1 1   19    2   13 o   57.330   2.2413  1567.03  103.610  1752.95  127.545  1206.30  177.661   62.746   2.2893   51.915   3.8540 10.83097 4.482653 
1 1 1   19    2   14 o   48.895   2.2164  1067.80   96.180  1111.59  136.609  1024.75  135.436   49.894   3.0835   47.896   3.1846 1.997601 4.432771 
1 1 1   19    2   15 o   92.828   2.7770  3871.51  216.096  3879.17  265.313  3856.43  372.467   93.133   3.2083   92.524   4.5337 0.6089630 5.554007 
1 1 1   19    2   16 o   56.861   1.9257  1412.91   85.134  1381.08   98.369  1507.92  169.939   55.688   1.9893   58.034   3.2978 -2.345692 3.851351 
1 1 1   19    2   17 f   64.531   1.8098  1860.72  103.610  1780.82  147.149  1939.28  145.913   63.147   2.6243   65.916   2.4930 -2.768475 3.619673 
1 1 1   19    2   18 o   69.040   2.3350  2124.37  133.567  2173.73  237.116  2101.43  161.654   69.503   3.8421   68.577   2.6547 0.9258728 4.670058 
1 1 1   19    2   19 o  135.304   2.8054  8252.13  329.846  8241.45  522.707  8259.20  425.193  135.022   4.3598  135.585   3.5317 -0.5628052 5.610808 
1 1 1   19    2   20 o  101.823   1.9919  4642.89  180.053  4561.32  255.643  4723.18  253.635  100.924   2.8527  102.721   2.7808 -1.797035 3.983774 
1 1 1   19    2   21 o   58.161   1.4151  1509.59   73.023  1468.59  104.462  1548.78  102.118   57.382   2.0502   58.940   1.9512 -1.558563 2.830292 
1 1 1   19    2   22 o   42.053   1.2584  787.274   46.885  800.534   68.868  775.819   64.009   42.379   1.8302   41.728   1.7275 0.6502533 2.516704 
1 1 1   19    2   23 o   98.854   1.9565  4378.90  171.725  4432.18  243.971  4326.59  241.755   99.451   2.7628   98.256   2.7710 1.194496 3.912938 
1 1 1   19    2   24 o   4.6930   1.4818  -6.3019   12.140  -2.2649   14.798 -14.6117   21.231   4.5592   1.9767   4.8268   2.2081 -0.2676015 2.963659 
1 1 1   19    2   25 o   34.454   2.0202  535.134   55.952  529.835  103.868  537.300   66.412   34.243   3.4161   34.665   2.1576 -0.4228020 4.040380 
1 1 1   19    2   26 o   37.157   1.4248  613.343   44.499  628.652   76.862  605.624   54.576   37.464   2.3105   36.849   1.6680 0.6152382 2.849666 
1 1 1   19    2   27 o   27.892   1.7865  347.333   44.245   0.0000   0.0000  347.333   44.245  ?   ?    27.892   1.7865      ?      ? 
1 1 1   19    2   28 o   24.421   1.3151  262.863   26.754  277.370   47.364  256.066   32.421   24.882   2.1438   23.961   1.5239 0.9210243 2.630226 
1 1 1   19    2   29 o   28.844   1.4968  379.591   37.514  410.767   49.572  337.810   57.387   30.291   1.8431   27.397   2.3590 2.893776 2.993602 
1 1 1   19    2   30 o   55.011   1.3692  1350.20   66.328  1413.98  101.429  1302.55   87.672   56.110   2.0358   53.912   1.8314 2.197411 2.738363 
1 1 1   19    2   31 o   78.651   2.0543  2822.19  139.910  2796.95  223.304  2838.50  179.513   78.134   3.2186   79.168   2.5537 -1.033188 4.108610 
1 1 1   19    2   32 o   48.443   1.6002  1060.95   67.176  1067.82   86.285  1050.37  107.039   48.730   1.9941   48.155   2.5033 0.5756111 3.200483 
1 1 1   19    3    0 o  145.775   6.5164  9551.01  839.643  9551.01  839.643   0.0000   0.0000  145.775   6.5164  145.775   6.5164 -0.000000 0.000000 
1 1 1   19    3    1 o   50.453   1.8712  1110.73   78.756  1071.21   95.346  1195.59  139.723   49.085   2.1876   51.821   3.0365 -2.736485 3.742472 
1 1 1   19    3    2 o   94.236   2.2574  3955.06  188.879  3900.78  266.880  4009.53  267.351   93.586   3.2116   94.886   3.1732 -1.299202 4.514797 
1 1 1   19    3    3 o  106.703   2.4883  5077.77  235.516  5342.45  333.106  4813.21  333.035  109.496   3.4261  103.910   3.6095 5.585762 4.976613 
1 1 1   19    3    4 o  117.357   3.3089  6181.13  324.358  6087.87  561.666  6227.79  397.305  116.548   5.4273  118.165   3.7866 -1.616920 6.617733 
1 1 1   19    3    5 o   46.730   1.7091  937.725   62.090  1041.39  125.168  903.892   71.508   48.362   2.9147   45.097   1.7858 3.265377 3.418277 
1 1 1   19    3    6 o  105.053   2.4517  4920.62  228.691  4905.85  324.015  4935.29  322.823  104.895   3.4788  105.212   3.4555 -0.3172836 4.903313 
1 1 1   19    3    7 o  182.538   4.8465 14946.44  742.713 14734.34  909.926 15369.83  1285.59  181.107   5.6583  183.969   7.8700 -2.862030 9.692941 
1 1 1   19    3    8 o   73.951   2.4934  2478.14  151.703  2335.20  267.247  2546.10  184.268   72.283   4.1638   75.619   2.7443 -3.335938 4.986871 
1 1 1   19    3    9 o   74.389   2.3110  2427.97  144.729  2592.74  251.554  2346.44  176.948   76.196   3.7181   72.582   2.7455 3.613075 4.621901 
1 1 1   19    3   10 o   42.476   1.3650  800.833   50.242  809.964   80.578  795.026   64.264   42.665   2.1269   42.286   1.7115 0.3787422 2.730054 
1 1 1   19    3   11 o  120.573   2.5423  6542.22  265.356  6291.37  420.982  6707.59  341.809  118.546   3.9994  122.600   3.1398 -4.053513 5.084628 
1 1 1   19    3   12 f   30.059   1.7232  399.592   43.999  392.884   54.546  412.087   74.443   29.714   2.0674   30.405   2.7574 -0.6906490 3.446342 
1 1 1   19    3   13 o  246.781   7.1563 29694.79  1436.84 31851.77  1760.93 25397.96  2485.38  263.715   7.5201  229.846   12.178 33.86865 14.31261 
1 1 1   19    3   14 o   80.165   2.0387  2868.03  145.107  2883.04  206.588  2853.42  203.865   80.370   2.8948   79.960   2.8713 0.4104080 4.077349 
1 1 1   19    3   15 o   27.487   1.4334  336.245   34.972  344.251   50.218  328.706   48.733   27.804   2.0341   27.169   2.0200 0.6344261 2.866711 
1 1 1   19    3   16 o  141.510   3.1894  9034.82  400.729  8963.18  568.494  9105.57  564.957  140.936   4.5427  142.084   4.4780 -1.147461 6.378809 
1 1 1   19    3   17 o   64.299   2.2111  1850.62  118.497  1852.84  206.891  1849.54  144.557   64.234   3.6274   64.365   2.5293 -0.1306610 4.422138 
1 1 1   19    3   18 f   30.645   1.8117  427.345   45.957  397.097   79.720  442.400   56.242   29.782   3.0146   31.508   2.0103 -1.726044 3.623422 
1 1 1   19    3   19 o   23.968   1.8265  275.338   29.154  228.758   67.328  286.087   32.344   22.576   3.3587   25.359   1.4364 -2.783413 3.652932 
1 1 1   19    3   20 o   73.091   2.2876  2291.73  140.594  2730.99  250.038  2088.63  170.017   77.882   3.6156   68.300   2.8034 9.582603 4.575141 
1 1 1   19    3   21 o   21.808   1.2978  212.193   25.100  204.177   35.913  219.848   35.095   21.403   1.8897   22.214   1.7792 -0.8111629 2.595503 
1 1 1   19    3   22 f   40.009   1.4324  703.254   49.481  759.821   81.278  669.943   62.371   41.248   2.2191   38.770   1.8118 2.478500 2.864817 
1 1 1   19    3   23 o   33.887   1.2576  507.450   37.040  532.954   59.376  491.201   47.393   34.565   1.9346   33.208   1.6073 1.357281 2.515129 
1 1 1   19    3   24 o   72.517   2.3974  2326.49  144.975  2514.50  257.282  2239.01  175.487   74.427   3.8931   70.607   2.7991 3.819984 4.794897 
1 1 1   19    3   25 o   34.797   1.9160  541.474   48.238  547.285  105.236  539.928   54.275   34.802   3.4054   34.791   1.7569 0.1140594E-01 3.831916 
1 1 1   19    3   26 f   41.719   1.8688  748.086   57.962  844.501  125.054  721.706   65.413   43.232   3.2577   40.206   1.8323 3.026463 3.737588 
1 1 1   19    3   27 o   29.506   1.8566  381.841   40.355  408.507   87.083  374.549   45.540   30.048   3.2639   28.964   1.7707 1.083757 3.713253 
1 1 1   19    3   28 o   22.621   1.9240  212.009   31.826  264.503   71.782  199.165   35.507   24.137   3.3492   21.104   1.8948 3.033249 3.848069 
1 1 1   19    3   29 o   33.272   1.4236  498.480   41.891  532.153   58.149  462.149   60.400   34.463   1.9002   32.081   2.1203 2.382404 2.847197 
1 1 1   19    3   30 o   8.9752   1.9457   34.995   14.244   34.566   34.136   35.086   15.673   9.2831   3.2977   8.6672   2.0658 0.6158304 3.891322 
1 1 1   19    3   31 o   21.664   1.4713  207.416   28.043  242.151   43.307  182.336   36.800   23.195   2.1027   20.133   2.0585 3.062000 2.942530 
1 1 1   19    3   32 o   39.373   2.0092  694.461   62.263  680.686   72.562  732.920  121.244   38.875   2.1021   39.871   3.4246 -0.9960861 4.018317 
1 1 1   19    4    0 o  112.052   5.2306  5634.46  517.843  5634.46  517.843   0.0000   0.0000  112.052   5.2306  112.052   5.2306 -0.000000 0.000000 
1 1 1   19    4    1 o  120.429   3.2639  6336.65  332.172  6951.49  575.938  6030.19  406.615  124.599   5.2057  116.260   3.9389 8.339577 6.527895 
1 1 1   19    4    2 o   71.106   1.8746  2251.68  118.197  2112.59  167.000  2391.28  167.311   68.899   2.7297   73.313   2.5702 -4.413750 3.749269 
1 1 1   19    4    3 o  126.151   3.4475  7045.07  365.496  7352.94  634.131  6891.92  447.262  128.042   5.5775  124.259   4.0537 3.783241 6.894992 
1 1 1   19    4    4 o   46.549   1.8237  983.912   64.340  926.197  129.384  1002.87   74.159   45.596   3.1958   47.503   1.7582 -1.906967 3.647460 
1 1 1   19    4    5 o  133.931   3.5855  8214.61  364.394  7686.81  729.241  8390.26  420.678  130.678   6.2847  137.184   3.4535 -6.505493 7.171061 
1 1 1   19    4    6 o  177.329   4.7312 14109.51  703.991 13945.47  862.523 14436.89  1218.46  176.254   5.5112  178.405   7.6917 -2.151260 9.462314 
1 1 1   19    4    7 o   27.974   1.1751  352.602   28.347  326.335   44.950  369.946   36.525   27.094   1.8684   28.855   1.4256 -1.761608 2.350169 
1 1 1   19    4    8 o   96.723   3.2789  4189.88  281.596  4158.50  398.711  4221.10  397.764   96.358   4.6600   97.089   4.6139 -0.7308426 6.557743 
1 1 1   19    4    9 o   83.687   2.0890  3122.59  155.199  3075.60  220.576  3168.67  218.409   83.059   2.9908   84.315   2.9173 -1.255806 4.177962 
1 1 1   19    4   10 o   31.033   1.2099  427.418   33.113  434.729   50.012  421.711   44.185   31.266   1.8014   30.799   1.6157 0.4666786 2.419811 
1 1 1   19    4   11 o   67.653   1.8272  2038.74  109.615  2185.28  156.622  1898.05  153.463   70.041   2.5183   65.265   2.6481 4.776764 3.654401 
1 1 1   19    4   12 o  145.251   3.9966  9541.41  486.273  9568.55  596.925  9487.87  838.430  145.973   4.6054  144.530   6.5332 1.443146 7.993236 
1 1 1   19    4   13 o   93.443   3.2060  3922.84  265.780  4139.31  378.190  3711.60  373.591   96.014   4.4360   90.873   4.6300 5.141312 6.412075 
1 1 1   19    4   14 o  100.427   2.1679  4483.24  189.368  4618.03  301.658  4395.57  243.276  101.607   3.3435   99.247   2.7606 2.359413 4.335888 
1 1 1   19    4   15 o   55.032   2.0742  1362.97   93.564  1327.76  167.387  1378.97  112.838   54.442   3.4626   55.622   2.2847 -1.180538 4.148423 
1 1 1   19    4   16 o   39.106   1.7268  670.000   50.967  705.667  106.020  659.279   58.124   39.722   3.0059   38.490   1.7007 1.231800 3.453667 
1 1 1   19    4   17 o   19.512   2.0316  169.656   35.200   0.0000   0.0000  169.656   35.200  ?   ?    19.512   2.0316      ?      ? 
1 1 1   19    4   18 o   13.871   2.1970   85.809   27.060   0.0000   0.0000   85.809   27.060  ?   ?    13.871   2.1970      ?      ? 
1 1 1   19    4   19 o   76.069   2.4208  2565.43  153.460  2696.56  271.099  2503.60  186.156   77.336   3.9479   74.802   2.8027 2.534164 4.841573 
1 1 1   19    4   20 o   18.712   2.2171  155.512   27.982  167.374   65.305  152.845   30.968   18.905   4.0143   18.519   1.8833 0.3866882 4.434130 
1 1 1   19    4   21 o   77.918   2.3949  2723.60  140.997  2743.63  289.181  2717.35  161.493   77.842   4.1838   77.994   2.3319 -0.1513062 4.789747 
1 1 1   19    4   22 o  105.043   2.9066  4932.48  236.891  5130.81  470.368  4865.08  274.206  105.946   5.0000  104.141   2.9653 1.805786 5.813151 
1 1 1   19    4   23 o   30.620   2.1454  446.220   50.304  370.697   95.954  474.844   59.072   28.627   3.7749   32.614   2.0398 -3.987329 4.290783 
1 1 1   19    4   24 o   82.479   2.5855  3011.23  178.071  3286.33  315.741  2882.92  215.637   84.927   4.1870   80.032   3.0344 4.895119 5.170938 
1 1 1   19    4   25 o   65.654   2.1402  1875.19  106.786  2069.93  221.984  1816.56  121.806   67.569   3.6999   63.738   2.1522 3.831493 4.280331 
1 1 1   19    4   26 o   38.317   2.3486  665.193   79.366  652.085  118.651  675.807  106.767   37.931   3.5229   38.702   3.1068 -0.7717590 4.697104 
1 1 1   19    4   27 o   32.919   1.8171  484.043   53.115   0.0000   0.0000  484.043   53.115  ?   ?    32.919   1.8171      ?      ? 
1 1 1   19    4   28 o   31.788   2.0546  458.696   46.235  452.605  103.075  460.230   51.731   31.489   3.6864   32.087   1.8157 -0.5980282 4.109271 
1 1 1   19    4   29 o   32.562   1.4113  455.276   38.497  537.318   68.904  418.045   46.417   34.558   2.2455   30.567   1.7102 3.990776 2.822607 
1 1 1   19    4   30 o   50.189   2.6292  1322.02  100.725  1671.76  127.231  734.762  164.866   60.896   2.3530   39.483   4.7026 21.41227 5.258393 
1 1 1   19    4   31 o   39.260   1.6565  700.195   56.554  674.120   88.520  718.179   73.513   38.567   2.5849   39.953   2.0722 -1.386345 3.312955 
1 1 1   19    4   32 o   24.175   1.8980  278.921   38.592  208.556   59.810  329.115   50.515   21.322   3.1590   27.028   2.1049 -5.705795 3.796045 
1 1 1   19    5    0 o   49.519   3.2469  1104.52  141.358  1104.52  141.358   0.0000   0.0000   49.519   3.2469   49.519   3.2469 -0.000000 0.000000 
1 1 1   19    5    1 o   88.986   2.4272  3433.36  167.527  3728.18  337.087  3336.66  193.057   91.373   4.1547   86.600   2.5106 4.772377 4.854361 
1 1 1   19    5    2 f   70.620   2.3072  2209.53  137.036  2261.71  236.385  2183.12  168.180   71.205   3.7387   70.036   2.7044 1.168839 4.614319 
1 1 1   19    5    3 o   99.202   2.9150  4377.37  245.600  4455.26  414.274  4335.16  304.972   99.796   4.6751   98.608   3.4831 1.188667 5.829934 
1 1 1   19    5    4 o   48.280   1.8481  1013.41   75.540  1115.84  130.591  961.904   92.605   50.056   2.9381   46.505   2.2426 3.550896 3.696215 
1 1 1   19    5    5 o  166.276   4.3860 12280.30  613.985 12979.16  1063.83 11931.24  751.842  169.427   7.0714  163.125   5.1906 6.301743 8.771956 
1 1 1   19    5    6 o  122.225   3.9226  6671.26  425.719   0.0000   0.0000  6671.26  425.719  ?   ?   122.225   3.9226      ?      ? 
1 1 1   19    5    7 o   98.457   2.3449  4322.58  204.957  4437.60  290.900  4209.19  288.817   99.761   3.2839   97.152   3.3480 2.609497 4.689716 
1 1 1   19    5    8 o   74.023   2.7417  2450.77  179.955  2607.74  255.133  2295.38  253.861   76.397   3.7610   71.648   3.9903 4.749825 5.483412 
1 1 1   19    5    9 o  116.988   3.8523  6178.48  398.987  5646.08  564.781  6708.90  563.727  111.871   5.6856  122.105   5.1993 -10.23461 7.704514 
1 1 1   19    5   10 o   32.562   1.3470  471.490   38.587  472.695   58.719  470.574   51.192   32.595   2.0288   32.530   1.7723 0.6492233E-01 2.693933 
1 1 1   19    5   11 o  163.465   4.6291 12449.68  624.204 13068.70  765.817 11224.41  1077.43  170.411   5.0611  156.520   7.7524 13.89198 9.258176 
1 1 1   19    5   12 o   19.300   1.4223  166.016   23.777  217.785   34.822  120.791   32.546   22.129   1.7722   16.472   2.2252 5.656923 2.844673 
1 1 1   19    5   13 o   14.838   2.0030   93.321   20.278  111.774   48.468   89.405   22.326   15.499   3.5920   14.177   1.7736 1.322034 4.005990 
1 1 1   19    5   14 o   42.823   1.8763  833.367   62.642  786.467  120.750  850.636   73.272   41.931   3.2432   43.716   1.8876 -1.785381 3.752518 
1 1 1   19    5   15 o   63.557   2.0433  1773.04   98.728  1867.47  203.164  1743.85  112.963   64.542   3.5450   62.572   2.0332 1.969891 4.086668 
1 1 1   19    5   16 o   88.909   3.1048  3538.25  245.109   0.0000   0.0000  3538.25  245.109  ?   ?    88.909   3.1048      ?      ? 
1 1 1   19    5   17 o   40.320   2.1094  724.678   75.518   0.0000   0.0000  724.678   75.518  ?   ?    40.320   2.1094      ?      ? 
1 1 1   19    5   18 o  126.719   3.7052  7416.42  387.603  7024.11  677.416  7607.38  472.613  123.568   6.1740  129.870   4.0984 -6.301826 7.410455 
1 1 1   19    5   19 o   31.999   1.6670  432.784   40.195  504.207   85.741  412.666   45.506   33.556   2.8777   30.443   1.6834 3.112869 3.333914 
1 1 1   19    5   20 o   29.990   1.9793  418.185   41.509  377.545   92.071  428.552   46.502   28.960   3.5805   31.021   1.6883 -2.060856 3.958560 
1 1 1   19    5   21 f   40.346   1.6835  744.399   52.630  692.505  101.984  763.237   61.444   39.298   2.9227   41.394   1.6717 -2.096615 3.366969 
1 1 1   19    5   22 o   60.285   2.1864  1663.65   97.230  1573.73  203.061  1690.40  110.751   59.015   3.8750   61.555   2.0263 -2.539879 4.372847 
1 1 1   19    5   23 o   63.285   2.2443  1764.07  117.577  1912.01  211.781  1698.16  141.364   65.013   3.6686   61.557   2.5863 3.455547 4.488597 
1 1 1   19    5   24 o   62.831   2.5983  1788.39  144.956  1806.08  206.120  1771.07  203.896   63.137   3.6766   62.524   3.6726 0.6135559 5.196696 
1 1 1   19    5   25 o   29.406   2.3766  380.186   60.696  513.271   93.914  284.723   79.540   33.740   3.1348   25.072   3.5729 8.667870 4.753115 
1 1 1   19    5   26 o   75.589   2.3332  2560.08  156.598   0.0000   0.0000  2560.08  156.598  ?   ?    75.589   2.3332      ?      ? 
1 1 1   19    5   27 o   15.246   1.8191  103.852   24.627   0.0000   0.0000  103.852   24.627  ?   ?    15.246   1.8191      ?      ? 
1 1 1   19    5   28 o   70.432   2.9924  2302.90  182.293  2970.48  263.504  1690.14  252.452   80.612   3.6813   60.252   4.7187 20.36037 5.984813 
1 1 1   19    5   29 o   40.194   1.9379  688.763   56.855  811.109  126.843  658.002   63.602   42.076   3.3951   38.313   1.8696 3.763298 3.875789 
1 1 1   19    5   30 o   44.225   2.0718  842.554   75.249  1015.02  140.404  773.051   89.131   47.067   3.3595   41.384   2.4256 5.682804 4.143659 
1 1 1   19    5   31 o   44.124   3.4043  895.518  133.379   0.0000   0.0000  895.518  133.379  ?   ?    44.124   3.4043      ?      ? 
1 1 1   19    5   32 o   35.870   2.5497  597.800   80.446  584.106  121.432  608.511  107.393   35.391   3.8642   36.349   3.3274 -0.9580193 5.099391 
1 1 1   19    6    0 o  111.035   3.1514  5517.30  292.190  5513.19  358.516  5525.43  504.242  111.126   3.6422  110.944   5.1438 -0.000000 0.000000 
1 1 1   19    6    1 o   7.7288   2.0932   16.401   15.842   23.790   39.171   14.956   17.321   9.0208   3.4707   6.4368   2.3412 2.584012 4.186489 
1 1 1   19    6    2 o  125.636   3.4728  7012.19  365.805  7241.35  636.096  6898.95  447.141  126.983   5.6414  124.288   4.0516 2.695633 6.945625 
1 1 1   19    6    3 o  107.039   2.8689  5102.17  272.673   0.0000   0.0000  5102.17  272.673  ?   ?   107.039   2.8689      ?      ? 
1 1 1   19    6    4 f  139.436   6.2903  8760.02  778.809   0.0000   0.0000  8760.02  778.809  ?   ?   139.436   6.2903      ?      ? 
1 1 1   19    6    5 o   61.605   2.0010  1687.56  109.457   0.0000   0.0000  1687.56  109.457  ?   ?    61.605   2.0010      ?      ? 
1 1 1   19    6    6 o   73.360   1.7695  2403.71  112.392  2357.43  179.242  2433.69  144.279   72.755   2.7746   73.965   2.1968 -1.210670 3.538937 
1 1 1   19    6    7 o  115.281   3.2040  6094.09  278.722  5687.70  561.900  6226.71  320.996  112.384   5.6308  118.178   3.0590 -5.793701 6.408043 
1 1 1   19    6    8 o   57.790   1.6984  1487.89   87.095  1453.03  124.511  1521.28  121.872   57.123   2.4548   58.457   2.3479 -1.333649 3.396871 
1 1 1   19    6    9 o   90.420   2.7242  3656.29  205.031  3662.67  358.983  3653.20  249.779   90.357   4.4743   90.483   3.1089 -0.1253662 5.448344 
1 1 1   19    6   10 o   57.026   2.3429  1447.95  118.635   0.0000   0.0000  1447.95  118.635  ?   ?    57.026   2.3429      ?      ? 
1 1 1   19    6   11 f  134.012   4.2942  8134.81  510.424  8633.72  726.434  7648.30  717.349  138.136   5.9225  129.888   6.2198 8.247360 8.588460 
1 1 1   19    6   12 o   78.683   2.5323  2798.37  164.464  2689.31  289.418  2850.38  199.871   77.427   4.2097   79.940   2.8158 -2.513023 5.064593 
1 1 1   19    6   13 o   30.318   1.8423  419.331   44.683  388.098   82.235  432.414   53.225   29.467   3.1429   31.169   1.9231 -1.702000 3.684583 
1 1 1   19    6   14 o   66.185   2.2547  1952.93  123.407  1978.23  219.371  1941.21  149.265   66.407   3.7203   65.963   2.5484 0.4438171 4.509475 
1 1 1   19    6   15 o   41.855   1.8791  823.182   65.031  655.937  107.668  919.236   81.595   38.282   3.1674   45.427   2.0228 -7.145153 3.758231 
1 1 1   19    6   16 o  101.212   3.4279  4595.08  308.064   0.0000   0.0000  4595.08  308.064  ?   ?   101.212   3.4279      ?      ? 
1 1 1   19    6   17 o   70.377   2.6996  2213.88  168.702   0.0000   0.0000  2213.88  168.702  ?   ?    70.377   2.6996      ?      ? 
1 1 1   19    6   18 o   38.347   1.9719  710.203   53.708  570.263  112.939  751.097   61.053   35.619   3.5709   41.075   1.6740 -5.456409 3.943811 
1 1 1   19    6   19 o   34.419   1.6216  558.148   42.923  469.297   81.769  591.944   50.430   32.371   2.8448   36.467   1.5574 -4.095482 3.243206 
1 1 1   19    6   20 o  105.565   3.6635  5099.05  343.042  4899.92  489.036  5291.95  481.326  103.449   5.3239  107.681   5.0340 -4.231949 7.327006 
1 1 1   19    6   21 o   31.565   1.9122  447.569   40.197  444.146   97.272  448.274   44.143   31.401   3.4886   31.729   1.5668 -0.3277187 3.824313 
1 1 1   19    6   22 o   58.727   2.1736  1584.09   93.404  1486.29  196.822  1612.51  106.114   57.334   3.8661   60.120   1.9878 -2.785934 4.347189 
1 1 1   19    6   23 o   43.210   2.3600  839.816   90.232  872.876  134.305  812.617  121.821   43.961   3.4406   42.459   3.2312 1.501877 4.720005 
1 1 1   19    6   24 o   43.194   2.0730  866.405   64.102  792.498  138.149  886.683   72.364   41.811   3.7211   44.576   1.8282 -2.765091 4.145953 
1 1 1   19    6   25 o   28.232   2.0590  338.960   45.866  402.792   91.507  317.543   53.005   29.830   3.4548   26.634   2.2412 3.195461 4.118090 
1 1 1   19    6   26 o   27.123   3.2540  332.587   78.367   0.0000   0.0000  332.587   78.367  ?   ?    27.123   3.2540      ?      ? 
1 1 1   19    6   27 o   41.718   1.6803  776.953   62.245   0.0000   0.0000  776.953   62.245  ?   ?    41.718   1.6803      ?      ? 
1 1 1   19    6   28 o   28.152   1.7888  365.013   43.687  292.598   64.097  427.841   59.703   25.433   2.8383   30.872   2.1780 -5.438980 3.577632 
1 1 1   19    6   29 o   19.372   1.9310  170.238   32.963  169.205   49.664  171.051   44.070   19.294   2.8989   19.450   2.5517 -0.1558018 3.861957 
1 1 1   19    6   30 o   47.365   2.1713  1042.77   87.447  1097.73  110.790  951.939  142.422   49.258   2.5330   45.473   3.5273 3.784855 4.342563 
1 1 1   19    6   31 o   15.982   2.6570  120.114   36.641  105.814   47.502  141.121   57.577   14.849   3.6326   17.114   3.8785 -2.265055 5.313954 
1 1 1   19    7    0 o  146.584   3.9307  9531.70  483.808  9312.83  593.605  9964.78  834.996  144.316   4.6432  148.852   6.3437 -0.000000 0.000000 
1 1 1   19    7    1 f  163.711   3.5848 12016.36  521.037 11790.68  737.301 12241.50  736.415  162.159   5.1206  165.262   5.0184 -3.103256 7.169691 
1 1 1   19    7    2 o   95.101   2.0827  4012.04  172.413  4112.34  273.713  3946.07  221.990   96.053   3.2092   94.150   2.6554 1.903412 4.165357 
1 1 1   19    7    3 o   47.783   1.7103  988.102   64.116  1075.75  126.854  958.029   74.306   49.143   2.9071   46.423   1.8026 2.719921 3.420584 
1 1 1   19    7    4 o  184.355   4.8022 15651.09  672.834 14811.62  1344.76 15931.42  777.096  180.097   8.4092  188.612   4.6400 -8.514633 9.604377 
1 1 1   19    7    5 o   63.999   2.1194  1847.94  102.308  1782.69  208.431  1868.66  117.428   63.179   3.7154   64.818   2.0403 -1.639435 4.238742 
1 1 1   19    7    6 o   59.363   2.0917  1615.31   92.749  1488.81  189.318  1655.26  106.392   57.722   3.6937   61.004   1.9641 -3.281788 4.183442 
1 1 1   19    7    7 o  114.492   3.1305  5950.11  271.990  5735.37  548.475  6020.14  313.216  112.808   5.4756  116.176   3.0363 -3.368332 6.261092 
1 1 1   19    7    8 o   80.827   2.4568  2971.47  149.596  2818.31  303.800  3020.50  171.878   79.289   4.3151   82.364   2.3502 -3.074394 4.913571 
1 1 1   19    7    9 o   64.806   2.1264  1882.68  104.038  1856.00  212.815  1891.06  119.260   64.421   3.7204   65.191   2.0603 -0.7699051 4.252765 
1 1 1   19    7   10 o  115.356   5.3356  5999.37  546.527   0.0000   0.0000  5999.37  546.527  ?   ?   115.356   5.3356      ?      ? 
1 1 1   19    7   11 o  136.078   6.2549  8406.31  755.773  8406.31  755.773   0.0000   0.0000  136.078   6.2549  ?   ?       ?      ? 
1 1 1   19    7   12 o   23.877   2.2928  317.431   34.690  172.950   71.832  361.378   39.617   19.248   4.3102   28.507   1.5651 -9.259472 4.585546 
1 1 1   19    7   13 o   93.896   3.2470  3972.79  270.201  4313.87  387.418  3649.75  377.038   97.859   4.4586   89.933   4.7215 7.926071 6.493974 
1 1 1   19    7   14 o   91.596   3.1485  3753.94  256.076   0.0000   0.0000  3753.94  256.076  ?   ?    91.596   3.1485      ?      ? 
1 1 1   19    7   15 o   65.965   2.4051  2023.19  128.649  1766.01  227.286  2144.43  156.053   62.622   4.0875   69.308   2.5357 -6.685959 4.810179 
1 1 1   19    7   16 o   86.874   4.4071  3410.03  339.955   0.0000   0.0000  3410.03  339.955  ?   ?    86.874   4.4071      ?      ? 
1 1 1   19    7   17 o   59.226   1.9982  1563.24  105.086   0.0000   0.0000  1563.24  105.086  ?   ?    59.226   1.9982      ?      ? 
1 1 1   19    7   18 o   60.276   2.1782  1677.36   97.111  1540.10  200.512  1719.42  110.997   58.449   3.8635   62.102   2.0129 -3.652817 4.356372 
1 1 1   19    7   19 o   72.872   2.6752  2519.33  156.031  2087.13  277.054  2720.09  188.823   67.787   4.6029   77.958   2.7278 -10.17151 5.350492 
1 1 1   19    7   20 o   56.899   2.0776  1499.53   89.596  1358.54  177.997  1547.38  103.690   54.895   3.6517   58.903   1.9825 -4.007656 4.155145 
1 1 1   19    7   21 o   52.766   1.9689  1210.03   76.755  1315.83  165.701  1181.12   86.606   54.062   3.4518   51.470   1.8950 2.592308 3.937780 
1 1 1   19    7   22 o   47.579   2.3835  1042.40   97.704  913.395  152.235  1132.76  127.405   44.921   3.8167   50.237   2.8561 -5.316589 4.766994 
1 1 1   19    7   23 o   28.003   2.1494  355.802   46.802  346.944   91.212  358.967   54.527   27.670   3.7124   28.335   2.1672 -0.6652107 4.298731 
1 1 1   19    7   24 o   25.612   2.1858  318.052   43.728  244.861   78.922  350.475   52.528   23.223   3.8272   28.000   2.1128 -4.776686 4.371666 
1 1 1   19    7   25 o   94.802   2.7859  4038.30  200.954  4203.94  410.373  3986.06  230.479   95.449   4.8420   94.155   2.7568 1.294167 5.571769 
1 1 1   19    7   26 o   81.928   2.5863  3016.25  188.143   0.0000   0.0000  3016.25  188.143  ?   ?    81.928   2.5863      ?      ? 
1 1 1   19    7   27 o   94.088   4.9923  4128.88  417.078  4128.88  417.078   0.0000   0.0000   94.088   4.9923  ?   ?       ?      ? 
1 1 1   19    7   28 o   22.254   2.7559  238.581   51.776  174.415   75.084  296.755   71.493   18.976   4.5206   25.533   3.1535 -6.556608 5.511828 
1 1 1   19    7   29 o   48.869   2.4207  1154.40   92.175  961.581  170.528  1233.99  109.559   45.422   4.2281   52.317   2.3584 -6.895039 4.841420 
1 1 1   19    7   30 o   27.526   1.7981  345.347   43.563  322.548   64.680  364.277   58.936   26.647   2.7336   28.405   2.3367 -1.757942 3.596178 
1 1 1   19    7   31 o   18.021   2.5845  149.885   39.403  124.037   50.571  189.823   62.860   16.078   3.6284   19.964   3.6816 -3.886000 5.169096 
1 1 1   19    8    0 o   75.208   2.4143  2550.11  151.621  2587.25  187.025  2478.89  258.977   76.126   2.7752   74.290   3.9515 -0.000000 0.000000 
1 1 1   19    8    1 o  102.717   3.1339  4911.43  263.631  4206.10  455.048  5267.78  323.442   96.763   5.2962  108.670   3.3520 -11.90704 6.267787 
1 1 1   19    8    2 o   91.018   2.5790  3687.28  179.111  3722.66  362.860  3675.89  205.950   91.173   4.4822   90.864   2.5526 0.3089142 5.158083 
1 1 1   19    8    3 o   69.787   1.7339  2202.69  104.430  2007.86  164.425  2334.42  135.199   67.134   2.7583   72.440   2.1019 -5.305862 3.467876 
1 1 1   19    8    4 o   53.114   1.5036  1270.18   69.119  1183.47  108.746  1328.96   89.531   51.560   2.3753   54.667   1.8444 -3.106606 3.007297 
1 1 1   19    8    5 o   64.060   1.6423  1838.39   91.161  1772.30  144.397  1882.19  117.548   63.077   2.5781   65.044   2.0353 -1.966675 3.284666 
1 1 1   19    8    6 f  105.237   3.0080  4892.67  266.141  4750.15  325.303  5181.17  462.833  103.100   3.5534  107.374   4.8545 -4.273842 6.016006 
1 1 1   19    8    7 o   79.488   2.7017  2955.41  173.942  2495.07  304.909  3177.50  211.784   74.553   4.6060   84.423   2.8252 -9.869949 5.403405 
1 1 1   19    8    8 o  100.565   2.8798  4614.10  218.362  4367.79  442.447  4693.42  251.070   98.519   5.0577  102.611   2.7556 -4.091301 5.759666 
1 1 1   19    8    9 o   34.194   1.9590  572.289   47.295  437.321   98.895  612.310   53.852   31.277   3.5609   37.110   1.6343 -5.833042 3.918054 
1 1 1   19    8   10 o   31.373   1.6664  451.452   44.532  385.865   70.906  494.172   57.226   29.418   2.7144   33.327   1.9338 -3.908434 3.332839 
1 1 1   19    8   11 o   30.378   2.8119  411.820   75.849   0.0000   0.0000  411.820   75.849  ?   ?    30.378   2.8119      ?      ? 
1 1 1   19    8   12 o  106.979   5.0408  5174.93  478.826   0.0000   0.0000  5174.93  478.826  ?   ?   106.979   5.0408      ?      ? 
1 1 1   19    8   13 o  102.992   3.2715  4963.25  238.477  4491.68  519.838  5088.95  268.384   99.253   5.8985  106.731   2.8319 -7.477737 6.543070 
1 1 1   19    8   14 o  106.621   3.5717  5101.17  338.143   0.0000   0.0000  5101.17  338.143  ?   ?   106.621   3.5717      ?      ? 
1 1 1   19    8   15 o  139.884   4.4916  8844.84  557.894   0.0000   0.0000  8844.84  557.894  ?   ?   139.884   4.4916      ?      ? 
1 1 1   19    8   16 o   70.692   2.7414  2234.32  172.078   0.0000   0.0000  2234.32  172.078  ?   ?    70.692   2.7414      ?      ? 
1 1 1   19    8   17 o   60.452   2.1542  1661.68   96.825  1592.20  200.759  1682.74  110.530   59.463   3.8023   61.440   2.0260 -1.977509 4.308372 
1 1 1   19    8   18 o   73.229   2.3065  2382.82  127.159  2456.68  263.759  2360.46  145.139   73.741   4.0282   72.717   2.2478 1.024170 4.612961 
1 1 1   19    8   19 o   45.712   2.0393  969.184   65.630  881.873  144.563  991.852   73.658   44.238   3.6803   47.185   1.7581 -2.947056 4.078607 
1 1 1   19    8   20 o   26.066   2.0292  301.470   36.937  309.784   84.845  299.526   41.029   26.208   3.6460   25.925   1.7823 0.2828312 4.058301 
1 1 1   19    8   21 o   65.848   2.7512  1972.04  159.818  1819.56  233.489  2106.44  219.218   63.357   4.1504   68.339   3.6126 -4.982288 5.502413 
1 1 1   19    8   22 f   32.699   1.6182  481.153   44.679  468.892   75.467  487.770   55.439   32.337   2.6283   33.061   1.8885 -0.7238770 3.236445 
1 1 1   19    8   23 o   26.583   1.5200  319.264   34.346  304.046   56.823  328.025   43.113   26.050   2.4566   27.116   1.7906 -1.065538 3.039933 
1 1 1   19    8   24 o   37.690   2.0966  654.145   55.969  615.146  123.227  664.282   62.823   36.803   3.7708   38.576   1.8341 -1.773487 4.193200 
1 1 1   19    8   25 o  100.474   3.4516  4572.76  307.938   0.0000   0.0000  4572.76  307.938  ?   ?   100.474   3.4516      ?      ? 
1 1 1   19    8   26 o   55.554   2.3819  1385.08  117.497   0.0000   0.0000  1385.08  117.497  ?   ?    55.554   2.3819      ?      ? 
1 1 1   19    8   27 o   9.9607   2.4580   37.222   23.043   34.137   25.975   48.615   49.924   8.8381   2.8818   11.083   3.9827 -2.245324 4.915916 
1 1 1   19    8   28 o   13.786   3.1855   83.813   43.573  103.069   72.440   72.897   54.543   14.870   4.8101   12.703   4.1776 2.167405 6.370949 
1 1 1   19    8   29 o   18.538   2.7594  184.949   32.049  125.214   84.577  194.965   34.632   16.224   5.1921   20.853   1.8704 -4.629215 5.518735 
1 1 1   19    8   30 o   56.077   2.2101  1402.26  106.809  1296.85  133.685  1588.31  177.608   53.390   2.8199   58.763   3.4039 -5.372555 4.420192 
1 1 1   19    8   31 f   21.033   2.5228  209.803   44.416  216.548   56.713  199.103   71.430   21.773   2.9335   20.292   4.1052 1.480631 5.045597 
1 1 1   19    9    0 o   31.098   2.1456  437.660   57.615  492.959   87.139  394.708   76.797   32.869   3.0458   29.327   3.0227 -0.000000 0.000000 
1 1 1   19    9    1 o  113.532   2.4032  5765.39  236.878  5708.90  375.751  5802.65  305.152  113.000   3.7449  114.064   3.0129 -1.064407 4.806392 
1 1 1   19    9    2 o   43.113   1.3990  819.776   52.371  859.956   84.203  794.428   66.880   43.959   2.1572   42.267   1.7820 1.692204 2.798060 
1 1 1   19    9    3 o   13.146   1.9432   85.362   20.578   61.055   37.174   96.102   24.710   11.593   3.3941   14.699   1.8932 -3.105882 3.886412 
1 1 1   19    9    4 o   75.199   2.3522  2518.31  149.286  2547.10  254.867  2503.28  184.191   75.459   3.8038   74.939   2.7680 0.5196991 4.704347 
1 1 1   19    9    5 o   82.066   1.8734  2978.11  134.010  3118.77  212.862  2885.76  172.482   83.634   2.8664   80.499   2.4131 3.134514 3.746854 
1 1 1   19    9    6 o   70.430   1.7371  2215.59  106.102  2179.50  168.562  2239.27  136.547   69.929   2.7147   70.931   2.1680 -1.002197 3.474149 
1 1 1   19    9    7 o   43.296   1.3908  840.130   51.599  810.000   84.126  858.302   65.331   42.657   2.2210   43.935   1.6746 -1.278572 2.781622 
1 1 1   19    9    8 o   78.962   2.3695  2776.78  166.137   0.0000   0.0000  2776.78  166.137  ?   ?    78.962   2.3695      ?      ? 
1 1 1   19    9    9 o   63.925   2.5873  1828.74  146.753  1826.75  211.540  1830.58  203.759   63.882   3.7293   63.969   3.5873 -0.8652878E-01 5.174578 
1 1 1   19    9   10 o   35.668   2.0716  589.877   62.072  492.497  101.105  648.786   78.637   33.176   3.4321   38.159   2.3208 -4.982582 4.143128 
1 1 1   19    9   11 o  142.539   4.6356  9307.57  586.440  9120.20  836.099  9489.01  822.766  141.046   6.6759  144.032   6.4333 -2.985870 9.271198 
1 1 1   19    9   12 o   62.622   2.4665  1749.27  137.148   0.0000   0.0000  1749.27  137.148  ?   ?    62.622   2.4665      ?      ? 
1 1 1   19    9   13 o   86.171   3.1491  3350.93  240.934  3406.75  342.042  3295.96  339.437   86.890   4.4333   85.453   4.4735 1.437180 6.298104 
1 1 1   19    9   14 o   19.644   2.1299  178.528   32.707  167.897   59.632  183.103   39.116   19.022   3.6634   20.266   2.1737 -1.243637 4.259800 
1 1 1   19    9   15 o   81.731   4.3128  3017.12  312.989   0.0000   0.0000  3017.12  312.989  ?   ?    81.731   4.3128      ?      ? 
1 1 1   19    9   16 o   67.589   2.1810  2037.55  130.892   0.0000   0.0000  2037.55  130.892  ?   ?    67.589   2.1810      ?      ? 
1 1 1   19    9   17 o   55.761   2.0683  1420.21   86.037  1342.31  176.921  1444.33   98.464   54.600   3.6492   56.922   1.9481 -2.321884 4.136649 
1 1 1   19    9   18 o   34.110   1.8373  487.304   46.188  581.070  102.187  463.228   51.780   35.977   3.1988   32.244   1.8085 3.733280 3.674633 
1 1 1   19    9   19 o   34.795   1.9698  546.348   46.158  536.258  109.821  548.513   50.870   34.495   3.5855   35.094   1.6324 -0.5994720 3.939611 
1 1 1   19    9   20 o   35.843   2.2843  624.296   61.604  486.074  118.228  675.811   72.177   32.771   4.0630   38.915   2.0888 -6.144699 4.568518 
1 1 1   19    9   21 o   39.557   2.2163  702.789   74.132  707.980  125.840  700.030   91.740   39.589   3.5798   39.525   2.6140 0.6423950E-01 4.432607 
1 1 1   19    9   22 o   11.606   2.7442   53.059   27.090   62.179   66.302   51.231   29.681   12.668   4.5846   10.544   3.0173 2.123577 5.488405 
1 1 1   19    9   23 o   51.721   2.1848  1169.30   93.640  1305.15  169.396  1109.52  112.369   53.699   3.5526   49.743   2.5441 3.955803 4.369612 
1 1 1   19    9   24 o   16.866   2.6404  157.248   27.751   87.257   77.881  167.427   29.701   14.361   4.9906   19.371   1.7268 -5.010342 5.280869 
1 1 1   19    9   25 o   57.301   2.4136  1472.93  122.803   0.0000   0.0000  1472.93  122.803  ?   ?    57.301   2.4136      ?      ? 
1 1 1   19    9   26 o   35.390   1.8240  573.582   55.522  517.867   87.810  610.695   71.667   33.867   2.9200   36.913   2.1866 -3.046036 3.647947 
1 1 1   19    9   27 o   24.893   2.8508  297.747   58.779  258.875   93.906  322.788   75.371   23.152   4.7278   26.635   3.1869 -3.482697 5.701598 
1 1 1   19    9   28 o   34.462   2.2758  550.039   60.302  527.170  118.634  558.006   70.022   33.721   3.9621   35.204   2.2401 -1.483452 4.551533 
1 1 1   19    9   29 o   20.570   2.7089  224.475   32.887  164.779   86.552  234.548   35.553   18.262   5.1273   22.879   1.7501 -4.617424 5.417702 
1 1 1   19    9   30 o   18.058   2.5769  154.677   39.648  158.997   50.947  148.044   63.136   18.648   3.0768   17.468   4.1347 1.179266 5.153872 
1 1 1   19   10    0 o   33.809   2.2967  536.637   64.997  442.616   98.067  610.295   86.801   30.870   3.7209   36.749   2.6933 -0.000000 0.000000 
1 1 1   19   10    1 o   17.974   1.4124  139.045   22.170  174.949   35.261  115.572   28.511   19.830   2.0026   16.117   1.9922 3.712481 2.824753 
1 1 1   19   10    2 o   64.657   2.0727  1860.23  118.995   0.0000   0.0000  1860.23  118.995  ?   ?    64.657   2.0727      ?      ? 
1 1 1   19   10    3 o  102.063   3.4402  4653.75  311.769   0.0000   0.0000  4653.75  311.769  ?   ?   102.063   3.4402      ?      ? 
1 1 1   19   10    4 o  138.279   3.0987  8576.24  380.472  8583.12  538.138  8569.36  538.001  138.335   4.3810  138.223   4.3835 0.1116791 6.197440 
1 1 1   19   10    5 o   59.371   1.9323  1558.94   89.628  1597.37  175.910  1545.47  104.162   59.805   3.3126   58.937   1.9904 0.8682518 3.864568 
1 1 1   19   10    6 o   36.687   1.3403  596.890   42.755  607.924   68.010  589.680   54.978   36.960   2.0723   36.415   1.7003 0.5446358 2.680572 
1 1 1   19   10    7 o  104.806   2.2889  4922.11  208.055  4831.19  330.221  4981.96  267.920  103.931   3.5783  105.682   2.8551 -1.750710 4.577739 
1 1 1   19   10    8 o   83.078   1.9321  3091.21  139.050  3020.55  221.190  3137.38  178.799   82.246   3.0288   83.911   2.3997 -1.665276 3.864207 
1 1 1   19   10    9 o   25.443   1.9530  312.911   34.517  250.607   74.755  329.794   38.914   23.655   3.5590   27.230   1.6094 -3.575417 3.905989 
1 1 1   19   10   10 o   52.631   2.3503  1244.12  108.983  1203.83  163.157  1276.59  146.445   51.830   3.5452   53.433   3.0866 -1.603470 4.700609 
1 1 1   19   10   11 o   92.374   4.6872  3853.70  384.456  3853.70  384.456   0.0000   0.0000   92.374   4.6872  ?   ?       ?      ? 
1 1 1   19   10   12 o   58.140   3.6062  1517.12  186.173   0.0000   0.0000  1517.12  186.173  ?   ?    58.140   3.6062      ?      ? 
1 1 1   19   10   13 o   98.249   3.0951  4448.61  249.963  4110.61  437.806  4612.08  304.466   95.090   5.1851  101.408   3.3813 -6.317192 6.190215 
1 1 1   19   10   14 o   33.813   2.1297  509.730   63.943   0.0000   0.0000  509.730   63.943  ?   ?    33.813   2.1297      ?      ? 
1 1 1   19   10   15 o   19.794   1.4287  174.288   25.111   0.0000   0.0000  174.288   25.111  ?   ?    19.794   1.4287      ?      ? 
1 1 1   19   10   16 o  121.357   4.0536  6956.56  385.261  6328.09  725.787  7203.11  454.593  116.421   7.0209  126.293   4.0538 -9.871437 8.107144 
1 1 1   19   10   17 o   22.791   1.4815  229.169   29.435  244.774   46.918  219.041   37.799   23.416   2.2566   22.167   1.9203 1.248154 2.963058 
1 1 1   19   10   18 f   12.753   1.9127   80.470   21.759   36.308   32.708  115.532   29.144   9.4128   3.2363   16.093   2.0395 -6.680318 3.825315 
1 1 1   19   10   19 o   23.462   1.7881  226.216   28.392  278.310   70.855  216.251   30.989   24.886   3.2065   22.037   1.5837 2.848747 3.576268 
1 1 1   19   10   20 o   55.960   2.3345  1459.79  101.885  1301.73  192.893  1520.96  119.989   53.589   4.0538   58.331   2.3166 -4.742115 4.669019 
1 1 1   19   10   21 o   34.732   1.6548  540.334   48.855  538.292   81.804  541.466   60.910   34.640   2.6596   34.823   1.9699 -0.1830597 3.309617 
1 1 1   19   10   22 o   81.812   2.7811  2986.27  191.517  3216.04  333.114  2872.82  234.069   83.843   4.4745   79.781   3.3042 4.062088 5.562224 
1 1 1   19   10   23 o   65.550   2.4105  1980.31  129.103  1846.62  229.096  2042.52  156.281   63.646   4.0538   67.454   2.6092 -3.808300 4.820932 
1 1 1   19   10   24 o   83.590   3.0242  3150.62  224.467   0.0000   0.0000  3150.62  224.467  ?   ?    83.590   3.0242      ?      ? 
1 1 1   19   10   25 o   56.516   3.3794  1449.15  169.587   0.0000   0.0000  1449.15  169.587  ?   ?    56.516   3.3794      ?      ? 
1 1 1   19   10   26 o   78.083   3.1446  2842.29  216.342  2600.96  316.448  3054.07  296.438   74.707   4.7704   81.460   4.0983 -6.752670 6.289122 
1 1 1   19   10   27 o   76.299   4.5010  2728.21  304.939  2728.21  304.939   0.0000   0.0000   76.299   4.5010  ?   ?       ?      ? 
1 1 1   19   10   28 o   67.532   2.5555  2111.83  138.732  2065.53  255.742  2131.14  165.142   66.484   4.3321   68.581   2.7119 -2.096695 5.110912 
1 1 1   19   10   29 o   8.6882   2.6850  -7.2259   34.362   11.423   68.349 -13.5336   39.750   10.323   4.3550   7.0534   3.1416 3.269760 5.369938 
1 1 1   19   10   30 o   9.6384   2.0345   46.398   17.007   16.738   42.073   52.192   18.594   8.6819   3.5145   10.595   2.0506 -1.912929 4.069033 
1 1 1   19   11    0 o   25.607   2.2761  295.264   47.964  394.059   75.611  228.737   62.046   29.314   2.9751   21.900   3.4456 -0.000000 0.000000 
1 1 1   19   11    1 o   50.591   1.4528  1120.74   63.908  1226.14  103.109  1054.99   81.437   52.482   2.2126   48.700   1.8833 3.782410 2.905553 
1 1 1   19   11    2 o   91.108   3.2290  3706.48  261.217   0.0000   0.0000  3706.48  261.217  ?   ?    91.108   3.2290      ?      ? 
1 1 1   19   11    3 o   62.690   2.0513  1748.91  114.187   0.0000   0.0000  1748.91  114.187  ?   ?    62.690   2.0513      ?      ? 
1 1 1   19   11    4 o   36.031   1.3325  578.605   40.927  573.807   68.055  581.323   51.225   35.904   2.1347   36.159   1.5955 -0.2551880 2.665046 
1 1 1   19   11    5 o   70.296   2.0957  2156.36  115.765  2311.15  227.551  2102.31  134.467   71.878   3.5653   68.713   2.2039 3.164330 4.191488 
1 1 1   19   11    6 o  108.726   2.5498  5293.27  246.076  5447.67  347.867  5138.61  348.141  110.327   3.5510  107.125   3.6600 3.202003 5.099516 
1 1 1   19   11    7 o   97.595   2.3935  4264.02  207.247  4062.36  292.828  4466.40  293.355   95.264   3.4618   99.925   3.3062 -4.661003 4.786941 
1 1 1   19   11    8 o   89.405   2.2132  3575.02  175.640  3683.25  248.435  3466.86  248.351   90.768   3.0824   88.042   3.1768 2.725616 4.426455 
1 1 1   19   11    9 o   20.572   1.3778  186.528   24.734  178.704   31.848  198.418   39.262   20.038   1.7899   21.105   2.0951 -1.066820 2.755581 
1 1 1   19   11   10 o   67.115   2.7099  2025.85  161.242  1970.62  232.616  2076.93  223.707   66.208   3.9568   68.022   3.7038 -1.814598 5.419786 
1 1 1   19   11   11 o   60.949   2.5617  1673.87  137.934  1595.72  202.620  1741.37  188.303   59.578   3.8301   62.319   3.4029 -2.741306 5.123435 
1 1 1   19   11   12 o  100.764   3.4966  4557.42  312.855   0.0000   0.0000  4557.42  312.855  ?   ?   100.764   3.4966      ?      ? 
1 1 1   19   11   13 o   61.472   3.7585  1699.80  205.153   0.0000   0.0000  1699.80  205.153  ?   ?    61.472   3.7585      ?      ? 
1 1 1   19   11   14 o   33.475   1.7235  498.938   51.230   0.0000   0.0000  498.938   51.230  ?   ?    33.475   1.7235      ?      ? 
1 1 1   19   11   15 o   60.559   2.6564  1652.44  142.803  1607.47  201.764  1697.58  202.143   59.722   3.8047   61.396   3.7080 -1.674152 5.312721 
1 1 1   19   11   16 o   45.820   1.7805  950.203   64.625  912.468  122.016  964.916   76.190   45.107   3.0464   46.533   1.8439 -1.426006 3.560976 
1 1 1   19   11   17 o   78.452   2.4975  2789.66  146.405  2735.85  302.942  2806.05  167.230   77.657   4.3933   79.248   2.3765 -1.591209 4.994936 
1 1 1   19   11   18 o  122.155   3.2531  6644.07  304.876  7092.90  618.965  6500.29  350.320  124.080   5.6180  120.230   3.2814 3.849197 6.506114 
1 1 1   19   11   19 o   61.462   2.4418  1761.14  118.560  1566.98  219.801  1840.80  140.799   58.773   4.2118   64.151   2.4718 -5.378208 4.883539 
1 1 1   19   11   20 o   50.611   2.4292  1158.86  107.001  1144.54  168.282  1168.59  138.634   50.261   3.7707   50.961   3.0637 -0.6994209 4.858456 
1 1 1   19   11   21 o   41.204   2.2956  792.086   74.868  705.707  138.385  827.830   89.020   39.404   3.9552   43.004   2.3313 -3.600174 4.591102 
1 1 1   19   11   22 o   29.172   2.4545  414.877   53.422  327.737  104.067  446.057   62.250   26.769   4.3782   31.575   2.2203 -4.805698 4.909037 
1 1 1   19   11   23 o   26.576   2.2052  316.139   52.037   0.0000   0.0000  316.139   52.037  ?   ?    26.576   2.2052      ?      ? 
1 1 1   19   11   24 o   83.313   3.1400  3137.46  232.288   0.0000   0.0000  3137.46  232.288  ?   ?    83.313   3.1400      ?      ? 
1 1 1   19   11   25 o   60.294   2.2687  1596.06  110.648  1774.38  208.741  1526.37  130.489   62.328   3.7717   58.260   2.5224 4.067238 4.537468 
1 1 1   19   11   26 o   17.537   2.9777  162.923   47.171   76.527   83.187  203.867   57.268   13.888   5.1186   21.185   3.0444 -7.296548 5.955492 
1 1 1   19   11   27 o   15.077   2.8186  113.792   33.777   77.076   79.894  121.783   37.272   13.743   5.0235   16.412   2.5576 -2.669038 5.637143 
1 1 1   19   11   28 o   27.788   2.6579  403.123   44.348  302.583  106.513  424.207   48.777   24.814   5.0068   30.763   1.7857 -5.948990 5.315705 
1 1 1   19   11   29 o   68.660   2.8948  2186.84  175.800  2412.16  262.809  2004.38  236.503   71.813   4.1214   65.507   4.0660 6.306519 5.789513 
1 1 1   19   12    0 o   64.382   2.6605  1867.06  150.676  1867.78  219.105  1866.42  207.541   64.368   3.8654   64.396   3.6566 -0.000000 0.000000 
1 1 1   19   12    1 o   27.753   1.7327  346.579   41.065  330.807   67.296  355.937   51.835   27.230   2.7833   28.276   2.0645 -1.046331 3.465345 
1 1 1   19   12    2 o   38.846   1.6572  671.139   57.160   0.0000   0.0000  671.139   57.160  ?   ?    38.846   1.6572      ?      ? 
1 1 1   19   12    3 o  141.737   4.0577  9227.88  475.736  8787.86  830.146  9443.05  580.517  138.611   6.7449  144.864   4.5131 -6.252914 8.115462 
1 1 1   19   12    4 o   69.735   1.7301  2166.10  104.819  2176.82  166.588  2159.06  134.862   69.849   2.6860   69.622   2.1815 0.2270203 3.460256 
1 1 1   19   12    5 o  108.891   2.3323  5295.50  220.932  5354.48  350.212  5256.51  284.741  109.311   3.6081  108.471   2.9563 0.8395157 4.664598 
1 1 1   19   12    6 o  110.398   2.3668  5437.73  227.455  5548.80  360.596  5364.35  293.124  111.244   3.6506  109.551   3.0134 1.692932 4.733583 
1 1 1   19   12    7 f  113.889   2.4235  5805.27  239.979  5835.74  380.454  5785.14  309.263  114.034   3.7574  113.743   3.0621 0.2909241 4.847068 
1 1 1   19   12    8 o   93.052   2.6872  3982.81  191.135  3700.16  377.493  4080.26  221.646   90.498   4.6977   95.606   2.6109 -5.108711 5.374492 
1 1 1   19   12    9 o   75.151   2.8360  2524.36  189.245  2524.36  189.245   0.0000   0.0000   75.151   2.8360  ?   ?       ?      ? 
1 1 1   19   12   11 o   38.865   1.7887  660.896   59.666  624.303   74.412  726.787   99.852   37.413   2.2399   40.317   2.7892 -2.903553 3.577302 
1 1 1   19   12   12 o   26.148   2.4098  353.014   45.325  228.091   82.825  406.417   54.153   22.098   4.3760   30.198   2.0196 -8.100317 4.819528 
1 1 1   19   12   13 o   30.694   2.0915  420.059   57.002   0.0000   0.0000  420.059   57.002  ?   ?    30.694   2.0915      ?      ? 
1 1 1   19   12   14 o   62.452   2.5941  1743.94  143.853   0.0000   0.0000  1743.94  143.853  ?   ?    62.452   2.5941      ?      ? 
1 1 1   19   12   15 o   29.030   1.9942  397.366   41.809  342.852   87.726  413.388   47.558   27.597   3.5800   30.463   1.7582 -2.865618 3.988396 
1 1 1   19   12   16 o   76.362   2.5731  2616.79  162.943  2658.31  288.100  2597.26  197.579   76.606   4.2354   76.119   2.9232 0.4873047 5.146276 
1 1 1   19   12   17 o  112.851   3.1955  5811.75  273.103  5751.36  554.483  5831.09  313.806  111.751   5.5879  113.950   3.1014 -2.198936 6.390901 
1 1 1   19   12   18 o   27.941   1.9737  321.048   35.259  393.154   94.327  309.337   38.014   29.527   3.5977   26.354   1.6245 3.173357 3.947466 
1 1 1   19   12   19 o   34.149   2.4292  528.469   72.128  515.719  113.387  537.136   93.480   33.741   3.7846   34.556   3.0466 -0.8147507 4.858438 
1 1 1   19   12   20 o   78.551   2.7216  2784.29  177.648  2847.83  313.145  2754.15  215.720   78.908   4.4693   78.193   3.1070 0.7143784 5.443152 
1 1 1   19   12   21 o   58.180   2.1170  1478.05  105.868  1703.25  177.831  1354.42  131.761   61.436   3.2599   54.924   2.7017 6.511894 4.233935 
1 1 1   19   12   22 o   35.453   2.3234  563.065   73.141   0.0000   0.0000  563.065   73.141  ?   ?    35.453   2.3234      ?      ? 
1 1 1   19   12   23 o   84.315   4.3502  3261.56  325.687   0.0000   0.0000  3261.56  325.687  ?   ?    84.315   4.3502      ?      ? 
1 1 1   19   12   24 o   31.040   2.1540  403.762   51.330  500.789  107.724  375.261   58.384   33.153   3.6594   28.927   2.2731 4.225880 4.307903 
1 1 1   19   12   25 o   29.071   2.6016  388.588   64.416  380.588  106.665  393.180   80.817   28.705   4.1848   29.437   3.0919 -0.7313118 5.203116 
1 1 1   19   12   26 o   78.668   3.0916  2878.49  215.327  3177.86  317.917  2624.77  292.682   82.453   4.3423   74.883   4.4018 7.569763 6.183140 
1 1 1   19   12   27 o   29.286   2.3180  389.551   45.289  396.603  109.432  388.093   49.749   29.158   4.2267   29.415   1.9047 -0.2568226 4.636060 
1 1 1   19   12   28 o   62.660   2.7931  1815.88  154.576  1940.92  233.464  1718.29  206.261   64.473   4.0781   60.848   3.8176 3.624874 5.586138 
1 1 1   19   12   29 o   24.054   2.9350  274.063   57.726  280.024   99.400  271.030   70.909   23.834   4.8615   24.273   3.2899 -0.4388542 5.870039 
1 1 1   19   13    0 o   22.515   2.4565  240.410   44.035  245.285   71.529  237.434   55.879   22.488   3.9452   22.542   2.9281 -0.000000 0.000000 
1 1 1   19   13    1 o   68.688   2.6800  2109.67  163.104  2007.31  221.888  2230.00  240.569   66.893   3.7357   70.484   3.8438 -3.591553 5.360059 
1 1 1   19   13    2 o   33.020   1.6338  468.376   45.343  540.125   80.299  434.787   54.941   34.791   2.5993   31.248   1.9801 3.543299 3.267583 
1 1 1   19   13    3 o   66.220   2.5353  2073.58  134.023  1706.02  238.790  2242.61  161.934   61.545   4.3696   70.895   2.5724 -9.349545 5.070546 
1 1 1   19   13    4 o   43.363   2.0128  869.874   62.807  788.926  134.351  892.511   71.048   41.944   3.6073   44.781   1.7868 -2.837059 4.025591 
1 1 1   19   13    5 o   64.769   1.6902  1883.78   94.735  1811.25  150.460  1931.43  121.941   63.694   2.6603   65.844   2.0857 -2.149918 3.380466 
1 1 1   19   13    6 o   44.518   1.4658  891.324   56.265  846.517   89.924  920.153   72.129   43.570   2.3244   45.466   1.7866 -1.896347 2.931692 
1 1 1   19   13    7 o   26.207   1.4959  306.171   34.784  320.849   49.340  291.668   49.045   26.834   2.0708   25.580   2.1592 1.253389 2.991740 
1 1 1   19   13    8 o   32.906   1.9158  466.210   51.529  440.810   61.073  528.974   96.002   31.444   2.1874   34.368   3.1459 -2.924278 3.831589 
1 1 1   19   13   10 f   73.356   2.3739  2379.53  148.203  2296.92  183.483  2534.60  251.378   71.650   2.8840   75.061   3.7716 -3.410904 4.747895 
1 1 1   19   13   11 o   17.244   1.5943  134.420   24.022  158.766   33.566  108.856   34.395   18.874   2.0028   15.613   2.4810 3.261643 3.188512 
1 1 1   19   13   12 o   27.207   1.6458  335.951   35.794  317.590   66.330  343.494   42.516   26.641   2.8040   27.774   1.7240 -1.133053 3.291614 
1 1 1   19   13   13 o   59.879   2.0661  1599.16  109.850   0.0000   0.0000  1599.16  109.850  ?   ?    59.879   2.0661      ?      ? 
1 1 1   19   13   14 o   93.768   3.3010  4213.70  249.344  3430.26  434.632  4598.03  304.422   86.401   5.6652  101.136   3.3899 -14.73501 6.602003 
1 1 1   19   13   15 o   50.992   1.9404  1159.42   87.856   0.0000   0.0000  1159.42   87.856  ?   ?    50.992   1.9404      ?      ? 
1 1 1   19   13   16 o   18.627   2.5971  163.601   31.198  152.637   78.039  165.687   34.037   17.982   4.7984   19.273   1.9889 -1.290865 5.194283 
1 1 1   19   13   17 o  103.903   3.1426  4876.95  272.536  5000.26  476.547  4817.02  332.230  104.463   5.1376  103.343   3.6205 1.120308 6.285141 
1 1 1   19   13   18 o   60.762   2.2495  1656.14  101.079  1674.31  213.874  1650.92  114.697   60.739   3.9656   60.786   2.1250 -0.4730988E-01 4.499084 
1 1 1   19   13   19 o   70.270   2.7996  2241.85  174.426  2284.26  254.648  2204.37  239.408   70.859   4.0472   69.681   3.8693 1.177933 5.599279 
1 1 1   19   13   20 o   32.922   2.2278  473.595   59.095  524.443  112.201  454.075   69.518   34.010   3.7154   31.833   2.4594 2.177361 4.455663 
1 1 1   19   13   21 o   84.477   2.6535  3184.38  171.141  3358.17  349.039  3129.38  196.365   85.483   4.5984   83.471   2.6494 2.012047 5.307053 
1 1 1   19   13   22 o   42.161   1.8766  793.971   70.255   0.0000   0.0000  793.971   70.255  ?   ?    42.161   1.8766      ?      ? 
1 1 1   19   13   23 o   47.596   2.3019  1016.06   97.284   0.0000   0.0000  1016.06   97.284  ?   ?    47.596   2.3019      ?      ? 
1 1 1   19   13   24 o   17.554   2.8606  144.861   43.053  159.426   68.001  135.117   55.621   18.244   4.2727   16.865   3.8048 1.379734 5.721275 
1 1 1   19   13   25 o   12.493   1.8317   88.005   20.639   17.864   34.749  126.240   25.655   8.1902   3.2344   16.795   1.7203 -8.605296 3.663413 
1 1 1   19   13   26 o   13.842   2.9775   69.417   31.326  132.167   79.464   57.870   34.087   16.547   4.9919   11.138   3.2471 5.409323 5.955092 
1 1 1   19   13   27 o   25.912   3.0100  334.292   61.853  275.956  105.843  364.546   76.223   23.570   5.1970   28.253   3.0383 -4.682976 6.020005 
1 1 1   19   13   28 o   18.943   3.1639  184.722   50.890  133.470   92.569  206.921   60.922   16.650   5.4408   21.236   3.2309 -4.585480 6.327795 
1 1 1   19   14    0 o   93.432   4.5591  3936.12  376.177   0.0000   0.0000  3936.12  376.177   93.432   4.5591   93.432   4.5591 -0.000000 0.000000 
1 1 1   19   14    1 o   36.241   1.7709  585.824   55.081  587.315   90.360  584.943   69.483   36.253   2.8070   36.228   2.1600 0.2541351E-01 3.541869 
1 1 1   19   14    2 o   71.097   1.9630  2259.28  123.873  2330.17  174.987  2188.07  175.381   72.223   2.7286   69.971   2.8228 2.251915 3.926026 
1 1 1   19   14    3 o   86.993   3.2507  3450.07  248.789  3065.16  362.367  3793.30  342.182   82.236   4.9625   91.750   4.2002 -9.514198 6.501370 
1 1 1   19   14    4 o   59.878   2.3250  1628.88  113.594  1549.13  203.475  1664.99  136.916   58.685   3.9048   61.071   2.5248 -2.386105 4.649946 
1 1 1   19   14    5 f   43.786   1.6130  855.316   62.687  828.394   88.694  882.187   88.612   43.094   2.3179   44.478   2.2437 -1.383778 3.225966 
1 1 1   19   14    6 o   72.105   1.9401  2324.08  124.202  2353.74  175.341  2294.21  175.956   72.570   2.7211   71.639   2.7661 0.9314346 3.880147 
1 1 1   19   14    7 o   30.446   2.0251  421.557   49.233  430.960   58.444  398.577   91.367   31.092   2.1169   29.800   3.4530 1.292246 4.050226 
1 1 1   19   14    8 o   97.962   4.9832  4359.59  433.460  4359.59  433.460   0.0000   0.0000   97.962   4.9832  ?   ?       ?      ? 
1 1 1   19   14    9 o   74.576   2.0256  2488.19  134.122  2467.53  188.230  2509.49  191.157   74.263   2.8545   74.888   2.8747 -0.6247253 4.051175 
1 1 1   19   14   10 o   10.300   1.7448   48.584   16.235   69.714   23.697   29.895   22.286   12.310   2.2509   8.2901   2.6665 4.019923 3.489560 
1 1 1   19   14   11 o   82.939   2.6043  3079.48  184.970  3167.08  306.737  3029.42  231.873   83.710   4.1267   82.167   3.1781 1.543388 5.208648 
1 1 1   19   14   12 o   41.277   1.9717  776.407   69.832  705.602  111.426  822.206   89.615   39.650   3.1649   42.905   2.3523 -3.254837 3.943318 
1 1 1   19   14   13 o   71.926   1.8590  2331.44  115.865  2232.43  183.080  2397.59  149.646   70.579   2.9213   73.274   2.3000 -2.694099 3.718080 
1 1 1   19   14   14 o   61.112   2.6563  1915.19  112.960  1309.12  231.623  2104.33  129.391   53.560   4.8703   68.665   2.1222 -15.10446 5.312579 
1 1 1   19   14   15 o   74.403   2.9855  2483.69  197.237   0.0000   0.0000  2483.69  197.237  ?   ?    74.403   2.9855      ?      ? 
1 1 1   19   14   16 o   53.599   2.1837  1297.89   85.366  1277.47  182.954  1303.58   96.516   53.147   3.8768   54.051   2.0110 -0.9036713 4.367382 
1 1 1   19   14   17 o   32.850   2.0512  461.077   47.810  525.412  110.185  446.155   53.065   34.080   3.6412   31.620   1.8900 2.459927 4.102470 
1 1 1   19   14   18 o   31.004   2.3688  441.360   57.023  418.391  110.486  449.701   66.575   30.315   4.1045   31.692   2.3658 -1.377495 4.737504 
1 1 1   19   14   19 o   61.693   2.4452  1747.61  119.566  1659.53  224.404  1782.53  141.292   60.330   4.1890   63.056   2.5235 -2.725773 4.890405 
1 1 1   19   14   20 o   56.167   2.3359  1398.77  107.309  1496.33  196.929  1357.56  127.979   57.349   3.8672   54.985   2.6212 2.363827 4.671849 
1 1 1   19   14   21 f   18.707   2.0146  156.455   33.465   0.0000   0.0000  156.455   33.465  ?   ?    18.707   2.0146      ?      ? 
1 1 1   19   14   22 o   48.281   2.1066  1043.69   90.311   0.0000   0.0000  1043.69   90.311  ?   ?    48.281   2.1066      ?      ? 
1 1 1   19   14   23 o   11.553   3.0588   44.653   38.109   60.445   75.210   39.198   44.204   12.895   4.8443   10.212   3.7361 2.682823 6.117659 
1 1 1   19   14   24 o   47.226   2.6206  1030.60  107.747  997.162  168.091  1053.92  140.380   46.400   4.0798   48.052   3.2901 -1.651535 5.241135 
1 1 1   19   14   25 f   51.539   2.2627  1168.19   91.904  1312.93  181.203  1118.06  106.637   53.299   3.8288   49.779   2.4125 3.519775 4.525471 
1 1 1   19   14   26 o   74.607   2.6351  2562.99  159.752  2604.08  291.934  2545.43  190.864   74.423   4.4177   74.791   2.8740 -0.3678360 5.270261 
1 1 1   19   14   27 o   31.152   2.1280  443.189   58.606  444.196   79.370  441.982   86.905   31.232   2.8620   31.072   3.1499 0.1600456 4.255906 
1 1 1   19   14   28 o   47.445   3.3561  1037.52  141.388   0.0000   0.0000  1037.52  141.388  ?   ?    47.445   3.3561      ?      ? 
1 1 1   19   15    0 o  110.465   5.2045  5519.52  507.907   0.0000   0.0000  5519.52  507.907  110.465   5.2045  110.465   5.2045 -0.000000 0.000000 
1 1 1   19   15    1 o   64.955   2.2361  1890.20  123.376  1890.25  153.612  1890.11  207.090   65.041   2.6598   64.868   3.5954 0.1735382 4.472285 
1 1 1   19   15    2 o   14.795   1.7949   99.720   22.947  110.036   32.274   89.172   32.634   15.705   2.3144   13.886   2.7441 1.818925 3.589744 
1 1 1   19   15    3 o  126.577   2.9190  7225.51  328.035  7347.60  463.465  7102.95  464.360  127.667   4.0884  125.487   4.1675 2.180504 5.838051 
1 1 1   19   15    4 o   70.417   2.5041  2239.72  145.760  2191.87  256.910  2262.43  177.007   69.708   4.1506   71.126   2.8027 -1.418610 5.008263 
1 1 1   19   15    5 o   91.219   2.7511  3620.97  210.785  4133.54  372.891  3380.28  255.526   95.629   4.3915   86.810   3.3150 8.818481 5.502178 
1 1 1   19   15    6 o   54.893   1.5623  1342.84   74.527  1349.68  118.352  1338.34   95.936   54.983   2.4241   54.803   1.9715 0.1799545 3.124606 
1 1 1   19   15    7 o   28.761   1.6900  380.337   41.698  475.111   57.686  276.628   60.344   32.650   1.9897   24.872   2.7324 7.778673 3.380084 
1 1 1   19   15    8 o  107.486   3.2854  5271.14  292.516  5153.23  512.761  5328.02  356.154  106.166   5.4393  108.806   3.6864 -2.640251 6.570831 
1 1 1   19   15    9 o   67.277   1.7312  2020.22  101.284  2032.54  160.529  2012.08  130.547   67.405   2.6821   67.150   2.1895 0.2552185 3.462310 
1 1 1   19   15   10 o   20.492   1.4875  186.851   26.840  222.087   39.124  155.527   36.889   22.318   1.9742   18.666   2.2256 3.652212 2.975061 
1 1 1   19   15   11 o   47.973   1.9694  1048.09   79.426  973.381  133.571  1088.96   98.789   46.558   3.2309   49.389   2.2527 -2.830090 3.938707 
1 1 1   19   15   12 o   31.537   1.4654  447.453   40.511  417.186   61.187  471.076   54.057   30.565   2.2545   32.508   1.8727 -1.943413 2.930839 
1 1 1   19   15   13 o   44.894   1.4924  910.414   57.603  853.911   92.387  946.349   73.677   43.708   2.3805   46.080   1.8007 -2.371342 2.984807 
1 1 1   19   15   14 o   73.955   2.5103  2514.93  136.818  2372.00  285.641  2557.49  155.861   72.252   4.4523   75.657   2.3201 -3.405617 5.020546 
1 1 1   19   15   15 o   38.376   2.1630  679.222   57.908  633.392  129.841  690.601   64.698   37.401   3.9098   39.352   1.8516 -1.951588 4.326023 
1 1 1   19   15   16 o   66.569   2.8186  1990.24  166.606   0.0000   0.0000  1990.24  166.606  ?   ?    66.569   2.8186      ?      ? 
1 1 1   19   15   17 o   65.042   2.6526  2023.95  139.647  1635.20  240.918  2220.65  171.374   59.762   4.5400   70.323   2.7445 -10.56087 5.305110 
1 1 1   19   15   18 o   37.292   2.5163  686.521   70.191  518.544  134.288  749.666   82.334   33.654   4.4938   40.930   2.2655 -7.275677 5.032534 
1 1 1   19   15   19 o   63.628   2.8254  1858.10  157.699  1747.69  237.905  1944.64  210.618   61.783   4.3366   65.472   3.6229 -3.688763 5.650770 
1 1 1   19   15   20 f   35.691   1.6579  568.227   52.542   0.0000   0.0000  568.227   52.542  ?   ?    35.691   1.6579      ?      ? 
1 1 1   19   15   21 o   66.658   2.6545  1999.11  157.119   0.0000   0.0000  1999.11  157.119  ?   ?    66.658   2.6545      ?      ? 
1 1 1   19   15   22 o   24.530   4.8540  288.713  101.984  288.713  101.984   0.0000   0.0000   24.530   4.8540  ?   ?       ?      ? 
1 1 1   19   15   23 o   31.510   2.6162  485.694   61.708  397.471  120.442  517.094   71.855   29.135   4.6557   33.885   2.3882 -4.749899 5.232447 
1 1 1   19   15   24 o   11.254   2.7975   55.930   30.973  -0.8726   80.577   65.779   33.551   10.707   4.6274   11.801   3.1449 -1.094497 5.594945 
1 1 1   19   15   25 o   24.740   2.6895  275.468   45.440  307.349  104.127  267.969   50.502   25.106   4.8464   24.373   2.3335 0.7325649 5.378959 
1 1 1   19   15   26 o   16.780   3.3019  132.489   47.041  146.896   90.553  127.164   55.053   17.319   5.3495   16.242   3.8720 1.077078 6.603752 
1 1 1   19   15   27 o   26.761   2.1158  326.606   49.868  320.617   66.184  334.472   75.847   26.524   2.8101   26.998   3.1639 -0.4740314 4.231665 
1 1 1   19   16    0 o   80.210   2.9642  2879.51  208.735  3300.08  310.423  2532.42  282.009   85.580   4.1066   74.839   4.2757 -0.000000 0.000000 
1 1 1   19   16    1 o   51.678   2.0021  1198.36   88.304  1207.94  110.829  1181.71  146.128   52.017   2.3995   51.338   3.2056 0.6785622 4.004163 
1 1 1   19   16    2 o   48.904   1.7038  1067.90   73.979  1081.76  104.322  1053.88  104.926   49.226   2.3867   48.582   2.4323 0.6435318 3.407699 
1 1 1   19   16    3 o   14.482   1.9049   96.489   23.774  106.829   32.574   84.703   34.776   15.470   2.3714   13.494   2.9818 1.975583 3.809827 
1 1 1   19   16    4 o   96.441   3.0466  4148.52  241.688  4055.87  290.045  4358.99  437.162   95.021   3.4376   97.860   5.0310 -2.838387 6.093283 
1 1 1   19   16    5 o   37.121   2.1068  614.722   62.718  623.515  117.661  611.232   74.127   37.234   3.5588   37.008   2.2558 0.2262383 4.213523 
1 1 1   19   16    6 f  103.564   5.2822  4902.64  485.749  4902.64  485.749   0.0000   0.0000  103.564   5.2822  ?   ?       ?      ? 
1 1 1   19   16    7 o   28.248   1.9550  364.636   47.919  285.899   69.431  436.257   66.219   25.245   3.0973   31.250   2.3864 -6.005198 3.910040 
1 1 1   19   16    8 o   44.625   1.5042  894.990   57.840  860.679   92.908  916.703   73.909   43.894   2.3838   45.357   1.8351 -1.462910 3.008331 
1 1 1   19   16    9 o   14.966   1.5658  104.298   19.121   92.107   31.720  111.256   23.964   14.128   2.6252   15.805   1.7076 -1.676635 3.131667 
1 1 1   19   16   10 o   40.406   1.7735  757.524   53.718  678.422  108.159  783.426   61.891   38.872   3.1336   41.940   1.6619 -3.068542 3.547006 
1 1 1   19   16   11 o   66.329   2.2948  2006.71  127.118  1889.63  217.380  2067.55  156.704   64.689   3.7844   67.969   2.5965 -3.279854 4.589518 
1 1 1   19   16   12 o   27.138   1.6022  329.864   38.139  266.465   53.002  397.941   54.923   24.413   2.4451   29.863   2.0713 -5.450434 3.204454 
1 1 1   19   16   13 o   22.832   1.3889  231.402   28.073  208.639   38.325  257.755   41.237   21.625   1.9959   24.039   1.9319 -2.414703 2.777762 
1 1 1   19   16   14 o   24.040   1.5171  252.649   31.904  290.676   50.705  227.729   41.047   25.498   2.2396   22.582   2.0471 2.916088 3.034177 
1 1 1   19   16   15 o   29.276   2.4079  413.115   42.540  351.626  111.088  423.682   46.051   27.725   4.5124   30.827   1.6824 -3.101679 4.815816 
1 1 1   19   16   16 o   29.890   2.7926  448.583   59.842  339.693  115.567  488.476   69.950   26.752   5.0503   33.027   2.3852 -6.275551 5.585208 
1 1 1   19   16   17 o   26.328   2.4549  310.650   57.389   0.0000   0.0000  310.650   57.389  ?   ?    26.328   2.4549      ?      ? 
1 1 1   19   16   18 o   30.715   2.3065  424.054   48.235  429.767  113.844  422.804   53.251   30.667   4.1807   30.762   1.9495 -0.9472466E-01 4.612926 
1 1 1   19   16   19 o   67.048   2.4232  1971.76  131.042  2193.48  248.478  1886.34  154.234   69.316   4.0371   64.780   2.6813 4.536293 4.846411 
1 1 1   19   16   20 o   26.342   2.2417  311.037   52.435   0.0000   0.0000  311.037   52.435  ?   ?    26.342   2.2417      ?      ? 
1 1 1   19   16   21 o   38.023   2.5966  662.741   84.589  648.419  138.184  671.325  106.973   37.550   4.1443   38.495   3.1296 -0.9443245 5.193264 
1 1 1   19   16   22 o   29.777   2.6601  401.525   67.080  428.380  114.843  387.619   82.643   30.377   4.2577   29.176   3.1900 1.200665 5.320152 
1 1 1   19   16   23 o   20.721   2.7771  194.333   32.410  213.493   96.316  191.886   34.418   20.755   5.2287   20.687   1.8737 0.6797218E-01 5.554293 
1 1 1   19   16   24 o   22.087   2.8745  248.008   34.999  207.432  101.097  253.533   37.306   20.385   5.4710   23.790   1.7661 -3.404774 5.748976 
1 1 1   19   16   25 o   39.785   2.6306  728.851   90.362  750.946  146.617  715.317  114.746   40.083   4.1194   39.487   3.2726 0.5957222 5.261139 
1 1 1   19   16   26 o   32.076   2.7543  482.516   74.292  470.225  125.947  489.075   92.003   31.502   4.5026   32.649   3.1735 -1.147043 5.508567 
1 1 1   19   17    0 o  132.637   4.3443  8003.58  508.585  8512.64  736.761  7540.21  702.926  136.709   6.0970  128.566   6.1901 -0.000000 0.000000 
1 1 1   19   17    1 o   61.428   2.1522  1651.39  113.887  1535.10  142.487  1857.10  189.509   58.564   2.7401   64.292   3.3196 -5.728371 4.304395 
1 1 1   19   17    2 o   33.433   2.2137  498.904   65.717  498.904   65.717   0.0000   0.0000   33.433   2.2137  ?   ?       ?      ? 
1 1 1   19   17    3 o   77.590   2.1060  2699.53  144.999  2584.66  204.773  2815.04  205.348   75.919   3.0376   79.261   2.9177 -3.341805 4.211941 
1 1 1   19   17    4 o   44.040   1.6475  866.966   64.347  913.984   90.852  819.638   91.150   45.247   2.2613   42.833   2.3966 2.413494 3.295022 
1 1 1   19   17    5 o   60.327   2.6098  1627.80  139.803  1627.80  139.803   0.0000   0.0000   60.327   2.6098  ?   ?       ?      ? 
1 1 1   19   17    6 o   56.337   3.9177  1432.99  195.980  1432.99  195.980   0.0000   0.0000   56.337   3.9177  ?   ?       ?      ? 
1 1 1   19   17    7 f   44.801   1.6207  894.677   64.409  944.489   93.441  849.586   88.903   45.987   2.2883   43.614   2.2956 2.372383 3.241363 
1 1 1   19   17    8 o   41.931   1.6061  814.055   57.284  663.861   89.899  916.724   74.327   38.512   2.6289   45.349   1.8458 -6.837082 3.212166 
1 1 1   19   17    9 o   48.786   2.0193  1128.69   75.327  942.448  144.302  1198.44   88.315   45.730   3.5538   51.842   1.9185 -6.111805 4.038562 
1 1 1   19   17   10 o   50.096   1.9504  1160.75   75.419  1048.98  145.756  1201.62   88.134   48.280   3.4000   51.912   1.9120 -3.632755 3.900720 
1 1 1   19   17   11 o   42.105   1.5096  810.303   53.953  722.602   87.821  863.469   68.378   40.193   2.4607   44.018   1.7495 -3.824360 3.019228 
1 1 1   19   17   12 o   39.930   1.5498  712.490   54.429  713.035   82.866  712.076   72.183   39.926   2.3374   39.935   2.0356 -0.9109497E-02 3.099566 
1 1 1   19   17   13 o   38.444   1.4912  654.743   50.045  690.966   79.212  630.679   64.562   39.302   2.2698   37.587   1.9345 1.714954 2.982335 
1 1 1   19   17   14 o   21.509   1.5866  208.141   29.910  199.069   45.576  215.004   39.640   21.081   2.4349   21.937   2.0350 -0.8569450 3.173293 
1 1 1   19   17   15 o   11.311   2.6409   52.267   20.285   32.984   76.805   53.713   21.032   11.866   4.7678   10.757   2.2731 1.108804 5.281889 
1 1 1   19   17   16 o   13.829   2.5287  107.656   36.486 -44.7672   81.321  146.072   40.826   9.6144   4.3686   18.044   2.5482 -8.429193 5.057425 
1 1 1   19   17   17 o   56.543   2.5418  1491.78  113.666  1355.20  211.318  1547.38  134.833   54.379   4.3764   58.707   2.5866 -4.328060 5.083655 
1 1 1   19   17   18 f   51.660   2.4913  1197.92  114.279   0.0000   0.0000  1197.92  114.279  ?   ?    51.660   2.4913      ?      ? 
1 1 1   19   17   19 o   67.010   3.8090  2049.81  226.640   0.0000   0.0000  2049.81  226.640  ?   ?    67.010   3.8090      ?      ? 
1 1 1   19   17   20 o   55.037   2.6631  1385.42  127.146  1386.18  202.376  1384.93  163.426   54.874   4.1534   55.200   3.3343 -0.3255463 5.326188 
1 1 1   19   17   21 o   23.339   3.0933  267.398   57.292  233.718  102.390  282.750   69.127   21.753   5.3403   24.925   3.1234 -3.171331 6.186628 
1 1 1   19   17   22 o   27.254   2.4414  336.394   41.153  347.022  109.256  334.637   44.425   27.183   4.5265   27.325   1.8309 -0.1423302 4.882796 
1 1 1   19   17   23 o   30.380   2.6135  401.313   67.944  523.747  116.789  338.674   83.536   33.609   3.9135   27.151   3.4650 6.457741 5.227005 
1 1 1   19   17   24 o   23.973   3.1017  275.795   60.481  270.960  104.961  278.199   74.001   23.350   5.1963   24.597   3.3882 -1.247086 6.203321 
1 1 1   19   17   25 o   31.098   2.7550  450.715   72.639  451.090  121.970  450.509   90.424   30.884   4.4478   31.313   3.2522 -0.4296341 5.509921 
1 1 1   19   18    0 o   49.065   2.5511  1098.47  107.555  1069.00  168.127  1118.88  139.936   48.376   3.9758   49.754   3.1978 -0.000000 0.000000 
1 1 1   19   18    1 o   47.489   1.6770  1007.68   70.715  1010.16  100.042  1005.21   99.971   47.547   2.3696   47.430   2.3737 0.1172218 3.354033 
1 1 1   19   18    2 o   76.804   2.4545  2629.26  160.809  2563.43  200.132  2749.21  270.139   75.599   2.9814   78.009   3.9000 -2.410011 4.909005 
1 1 1   19   18    3 o   47.673   1.9946  1032.10   80.829  1068.89  101.709  969.033  133.163   48.910   2.3419   46.436   3.2295 2.473915 3.989295 
1 1 1   19   18    4 o   63.020   2.6377  1890.38  131.748  2036.46  158.345  1561.75  237.502   67.448   2.6439   58.592   4.5650 8.856262 5.275386 
1 1 1   19   18    5 o   42.325   3.7298  808.542  140.172  808.542  140.172   0.0000   0.0000   42.325   3.7298  ?   ?       ?      ? 
1 1 1   19   18    6 o   53.907   2.2969  1289.48  100.774  1348.89  185.686  1264.68  119.980   54.646   3.8268   53.168   2.5414 1.477901 4.593824 
1 1 1   19   18    7 o   58.785   2.3207  1512.85  112.286  1662.99  205.083  1448.57  134.186   60.686   3.8059   56.884   2.6566 3.801735 4.641373 
1 1 1   19   18    8 o   51.454   1.9833  1169.82   87.562  1251.01  145.826  1124.04  109.499   52.775   3.1119   50.134   2.4598 2.640968 3.966639 
1 1 1   19   18    9 o   32.328   1.7896  496.818   45.988  399.044   81.923  541.804   55.569   29.796   3.0965   34.861   1.7952 -5.065178 3.579202 
1 1 1   19   18   10 o   38.741   1.4797  684.487   48.463  621.905   80.042  720.707   60.894   37.274   2.4184   40.208   1.7056 -2.934437 2.959357 
1 1 1   19   18   11 o   68.094   1.8289  2082.05  108.147  2063.68  171.430  2094.20  139.383   67.773   2.8487   68.415   2.2944 -0.6418457 3.657804 
1 1 1   19   18   12 o   37.817   1.5391  645.955   50.217  610.741   79.995  668.857   64.512   36.923   2.4399   38.711   1.8768 -1.787502 3.078237 
1 1 1   19   18   13 o   22.310   1.6789  224.550   32.905  260.873   46.413  187.845   46.657   24.154   2.1641   20.467   2.5674 3.687340 3.357748 
1 1 1   19   18   14 o   34.609   1.5497  542.191   46.408  567.167   60.107  505.329   73.023   35.640   1.8994   33.578   2.4492 2.062336 3.099385 
1 1 1   19   18   15 o   61.302   2.5740  1745.78  125.286  1611.41  232.484  1800.77  148.731   59.286   4.4163   63.318   2.6454 -4.031250 5.147954 
1 1 1   19   18   16 o   33.562   2.4163  543.202   52.555  461.273  125.777  560.532   57.847   31.695   4.4691   35.430   1.8388 -3.734674 4.832622 
1 1 1   19   18   17 o   51.751   2.3087  1179.17   95.209  1289.52  183.483  1138.51  111.377   53.152   3.8877   50.350   2.4912 2.802063 4.617383 
1 1 1   19   18   18 o   47.047   3.4367  1005.71  143.567   0.0000   0.0000  1005.71  143.567  ?   ?    47.047   3.4367      ?      ? 
1 1 1   19   18   19 o   23.691   3.0372  267.233   57.384  254.762  102.638  272.904   69.212   22.866   5.1758   24.516   3.1794 -1.650387 6.074329 
1 1 1   19   18   20 o   37.905   2.3144  658.226   61.880  652.356  138.382  659.694   69.183   37.473   4.1588   38.336   2.0324 -0.8621788 4.628876 
1 1 1   19   18   21 o   11.097   2.8914   48.559   30.864   17.076   82.436   53.692   33.285   11.423   4.7990   10.771   3.2267 0.6522245 5.782847 
1 1 1   19   18   22 o   7.7787   2.4983   3.8942   13.692   2.7379   77.922   3.9311   13.908   10.642   4.5749   4.9151   2.0091 5.727021 4.996570 
1 1 1   19   18   23 o   26.189   2.9537  317.875   64.002  349.287  109.537  301.592   78.864   26.789   4.7802   25.589   3.4709 1.200706 5.907403 
1 1 1   19   18   24 o   45.775   2.6460  958.685  105.665  1051.36  168.566  898.700  135.618   47.423   4.0031   44.126   3.4613 3.296879 5.291968 
1 1 1   19   19    0 o   6.9365   2.3768   25.602   23.951 -41.1447   43.807   54.062   28.605   4.4311   3.0879   9.4419   3.6142 -0.000000 0.000000 
1 1 1   19   19    1 o   70.153   2.0285  2208.10  126.170  2350.03  178.664  2066.91  178.200   72.424   2.7782   67.881   2.9565 4.543304 4.056996 
1 1 1   19   19    2 o   8.8709   1.9783   33.972   18.069   46.873   25.161   20.236   25.964   10.068   2.7409   7.6741   2.8534 2.393738 3.956592 
1 1 1   19   19    3 o   6.2478   2.5334   7.1029   21.901   7.1029   21.901   0.0000   0.0000   6.2478   2.5334  ?   ?       ?      ? 
1 1 1   19   19    4 o   17.242   4.2250  140.130   64.180  140.130   64.180   0.0000   0.0000   17.242   4.2250  ?   ?       ?      ? 
1 1 1   19   19    5 o   37.664   1.5937  633.679   53.265  603.178   74.611  665.382   76.066   36.736   2.2873   38.592   2.2198 -1.855225 3.187345 
1 1 1   19   19    6 o   25.984   1.5969  301.720   36.817  299.335   51.028  304.310   53.174   25.880   2.2205   26.088   2.2954 -0.2082653 3.193715 
1 1 1   19   19    7 o   45.204   2.4397  914.885   97.927   0.0000   0.0000  914.885   97.927  ?   ?    45.204   2.4397      ?      ? 
1 1 1   19   19    8 o   40.262   2.3868  725.724   85.329   0.0000   0.0000  725.724   85.329  ?   ?    40.262   2.3868      ?      ? 
1 1 1   19   19    9 o   23.623   1.6370  248.291   34.069  207.906   46.430  295.401   50.147   21.545   2.4270   25.702   2.1973 -4.156708 3.273916 
1 1 1   19   19   10 o   93.892   3.0304  3978.43  235.735  3899.68  284.949  4149.19  419.623   92.882   3.4550   94.901   4.9797 -2.018921 6.060882 
1 1 1   19   19   11 f   14.110   1.7641   91.602   19.259   89.300   36.418   92.495   22.691   13.821   3.0493   14.399   1.7748 -0.5782576 3.528164 
1 1 1   19   19   12 o   46.196   1.5830  959.764   63.209  933.779  101.004  976.492   81.039   45.636   2.4926   46.756   1.9520 -1.120815 3.165927 
1 1 1   19   19   13 o   20.992   2.3205  197.704   38.744  191.052   46.195  213.481   71.143   20.635   2.5212   21.349   3.8965 -0.7140694 4.640995 
1 1 1   19   19   14 o   39.596   1.7012  702.920   59.810  704.014   84.227  701.806   84.944   39.629   2.3936   39.563   2.4180 0.6610489E-01 3.402407 
1 1 1   19   19   15 f   25.184   1.4330  285.078   29.727  279.875   52.809  287.491   35.966   24.980   2.3809   25.389   1.5954 -0.4085770 2.865964 
1 1 1   19   19   16 o   28.307   2.3629  340.852   49.316  405.441  108.728  324.123   55.335   29.735   4.1181   26.880   2.3184 2.854879 4.725817 
1 1 1   19   19   17 o   23.542   1.8725  256.359   37.521  222.947   60.112  277.684   48.024   22.196   3.0501   24.887   2.1732 -2.691610 3.745068 
1 1 1   19   19   18 o   37.733   2.6067  650.350   84.470  663.177  138.636  642.776  106.527   37.877   4.1221   37.588   3.1917 0.2881660 5.213313 
1 1 1   19   19   19 o   16.442   2.2447  121.709   32.771   0.0000   0.0000  121.709   32.771  ?   ?    16.442   2.2447      ?      ? 
1 1 1   19   19   20 o   34.885   2.6487  611.717   65.097  474.272  135.618  652.865   74.205   31.676   4.8217   38.093   2.1938 -6.417175 5.297344 
1 1 1   19   19   21 o   23.095   2.7285  232.145   43.609  285.453  100.686  219.836   48.383   24.141   4.8653   22.048   2.4713 2.092335 5.456934 
1 1 1   19   19   22 o   65.755   2.9118  2009.46  168.759  2115.86  257.058  1928.86  223.722   67.116   4.3134   64.395   3.9127 2.720970 5.823621 
1 1 1   19   19   23 o   14.609   3.4084   96.351   48.313  108.990   88.186   90.930   57.751   15.378   5.3124   13.840   4.2716 1.538405 6.816782 
1 1 1   19   20    0 o   74.647   3.0156  2536.37  196.958  2473.23  294.322  2587.57  265.054   73.687   4.5377   75.608   3.9731 -0.000000 0.000000 
1 1 1   19   20    1 o   34.301   1.6084  526.347   48.978  536.773   69.192  515.878   69.338   34.644   2.2493   33.958   2.2996 0.6866074 3.216712 
1 1 1   19   20    2 o   49.350   2.2995  1101.90   91.562  1107.62  109.007  1088.20  168.734   49.727   2.4687   48.973   3.8802 0.7542877 4.599009 
1 1 1   19   20    3 o   45.008   3.7264  917.736  148.926  917.736  148.926   0.0000   0.0000   45.008   3.7264  ?   ?       ?      ? 
1 1 1   19   20    4 o   24.665   1.8387  275.047   38.797  281.543   49.060  264.203   63.388   25.092   2.2019   24.239   2.9452 0.8532772 3.677302 
1 1 1   19   20    5 o   96.452   2.9990  4211.94  245.002  4142.63  303.054  4342.69  416.265   95.687   3.5668   97.218   4.8221 -1.531746 5.997921 
1 1 1   19   20    6 o   57.130   2.2138  1492.55  107.417  1390.77  176.782  1552.13  135.248   55.430   3.5918   58.829   2.5891 -3.398857 4.427670 
1 1 1   19   20    7 o   65.134   2.3344  1925.87  129.452  1873.94  214.466  1955.64  162.365   64.282   3.7574   65.985   2.7712 -1.703293 4.668747 
1 1 1   19   20    8 o   60.974   2.4935  1710.51  123.354  1609.44  222.160  1755.55  148.319   59.407   4.2116   62.542   2.6708 -3.134556 4.987026 
1 1 1   19   20    9 o   52.961   2.3491  1256.57  100.023  1291.22  187.256  1242.74  118.316   53.279   3.9582   52.643   2.5311 0.6357193 4.698287 
1 1 1   19   20   10 o   17.461   1.9319  140.945   28.780  160.068   39.538  119.394   41.974   18.902   2.3557   16.019   3.0625 2.882790 3.863729 
1 1 1   19   20   11 o   50.992   1.6315  1170.26   71.998  1139.30  114.684  1190.39   92.497   50.380   2.5636   51.604   2.0186 -1.224403 3.262998 
1 1 1   19   20   12 o   46.445   1.7412  967.189   71.780  931.104  100.479  1004.80  102.578   45.556   2.4840   47.333   2.4406 -1.776970 3.482352 
1 1 1   19   20   13 o   17.915   2.6005  144.226   41.367  144.226   41.367   0.0000   0.0000   17.915   2.6005  ?   ?       ?      ? 
1 1 1   19   20   14 o   56.213   2.2562  1478.91  105.912  1595.64  132.584  1273.05  176.063   59.591   2.5057   52.836   3.7528 6.754787 4.512404 
1 1 1   19   20   15 o   34.142   1.6638  524.689   50.307  493.686   72.259  553.852   70.081   33.144   2.4553   35.140   2.2460 -1.996311 3.327607 
1 1 1   19   20   16 o   96.039   3.4170  4204.63  291.391   0.0000   0.0000  4204.63  291.391  ?   ?    96.039   3.4170      ?      ? 
1 1 1   19   20   17 o   11.329   2.2295   56.287   23.848   35.062   31.186   86.177   37.010   9.1630   3.1595   13.495   3.1465 -4.331839 4.459063 
1 1 1   19   20   18 o   18.845   2.6362  128.037   27.646  226.140   90.775  118.007   29.024   21.479   4.8716   16.211   2.0164 5.268396 5.272399 
1 1 1   19   20   19 o   17.096   2.8409  167.359   30.441   78.387   93.074  178.016   32.213   14.261   5.3824   19.930   1.8202 -5.669060 5.681857 
1 1 1   19   20   20 o   8.2681   3.5873  -4.1784   48.805   0.0000   0.0000  -4.1784   48.805  ?   ?    8.2681   3.5873      ?      ? 
1 1 1   19   20   21 o   47.740   2.6941  1053.02  112.313  1086.89  176.495  1029.97  145.598   48.203   4.1236   47.277   3.4683 0.9257126 5.388273 
1 1 1   19   20   22 o   10.363   3.0569   16.936   42.508   27.480   81.039   12.934   49.927   11.639   4.8133   9.0875   3.7697 2.551539 6.113853 
1 1 1   19   21    0 o   45.327   2.4871  934.963   97.155  947.892  151.572  925.946  126.578   45.492   3.8140   45.163   3.1931 -0.000000 0.000000 
1 1 1   19   21    1 o   49.883   2.2854  1120.04   92.316  1116.71  109.960  1127.99  169.921   49.918   2.4808   49.847   3.8390 0.7097244E-01 4.570799 
1 1 1   19   21    2 o   30.603   3.6818  424.437  100.050  424.437  100.050   0.0000   0.0000   30.603   3.6818  ?   ?       ?      ? 
1 1 1   19   21    3 o   7.9735   1.9270   26.257   16.348   24.971   24.540   27.283   21.921   7.9504   2.7991   7.9966   2.6493 -0.4624653E-01 3.854019 
1 1 1   19   21    4 o   63.307   1.9523  1801.35  109.624  1701.51  154.714  1902.03  155.350   61.525   2.8320   65.089   2.6879 -3.564072 3.904502 
1 1 1   19   21    5 o   73.550   2.8076  2461.30  183.350  2437.16  258.002  2485.92  260.610   73.186   3.9702   73.914   3.9708 -0.7282104 5.615121 
1 1 1   19   21    6 o   46.595   1.9974  963.375   79.646  929.326   99.323  1024.71  133.303   45.529   2.4568   47.660   3.1499 -2.130798 3.994755 
1 1 1   19   21    7 o   34.443   2.0879  521.451   58.036  504.223   68.465  565.432  109.391   33.554   2.2980   35.333   3.4867 -1.779053 4.175883 
1 1 1   19   21    8 o   59.325   1.8580  1580.95   97.857  1550.79  138.711  1610.83  138.072   58.754   2.6588   59.897   2.5961 -1.142910 3.716062 
1 1 1   19   21    9 o   60.283   2.4446  1623.66  119.547  1702.15  221.433  1591.38  142.023   61.060   4.0841   59.506   2.6879 1.554012 4.889251 
1 1 1   19   21   10 o   38.417   1.6705  661.411   56.970  673.033   81.712  650.419   79.470   38.744   2.3752   38.091   2.3496 0.6524315 3.340988 
1 1 1   19   21   11 o   43.009   2.2696  855.402   78.710  883.541   94.403  791.229  142.562   44.374   2.3959   41.644   3.8554 2.730202 4.539208 
1 1 1   19   21   12 o   60.457   2.3192  1628.54  116.720  1577.43  141.277  1738.46  207.169   59.192   2.6880   61.722   3.7801 -2.530247 4.638342 
1 1 1   19   21   13 o   18.620   1.7264  159.651   26.891  168.415   33.445  143.627   45.225   19.402   1.9413   17.838   2.8553 1.563818 3.452744 
1 1 1   19   21   14 o   29.104   1.5381  381.245   39.228  387.454   51.727  372.841   60.181   29.410   1.9808   28.798   2.3535 0.6125679 3.076147 
1 1 1   19   21   15 o   12.397   2.4219   58.767   29.116   23.148   36.216  123.866   48.960   8.6430   3.3338   16.151   3.5139 -7.508007 4.843761 
1 1 1   19   21   16 o   41.795   1.7139  792.482   63.260  729.987   91.803  848.988   87.293   40.175   2.5735   43.416   2.2644 -3.241165 3.427840 
1 1 1   19   21   17 o   11.603   2.3769   72.213   16.371 -25.3257   83.192   76.142   16.698   10.147   4.5304   13.058   1.4401 -2.911193 4.753750 
1 1 1   19   21   18 f   39.025   1.7331  696.640   59.302  599.708   86.409  782.942   81.533   36.361   2.6763   41.689   2.2026 -5.328049 3.466105 
1 1 1   19   21   19 o   23.012   2.9968  261.190   47.018  237.072  105.612  267.152   52.509   21.716   5.4777   24.308   2.4328 -2.591753 5.993645 
1 1 1   19   21   20 o   53.370   2.7392  1328.64  128.633  1308.39  194.319  1344.43  171.617   52.829   4.1425   53.911   3.5851 -1.082123 5.478384 
1 1 1   19   22    0 o   15.244   5.2362  135.991   63.732  135.991   63.732   0.0000   0.0000   15.244   5.2362   15.244   5.2362 -0.000000 0.000000 
1 1 1   19   22    1 o   46.818   2.5013  998.075  102.335  966.634  157.995  1020.80  134.318   46.088   3.8608   47.548   3.1814 -1.460365 5.002674 
1 1 1   19   22    2 o   34.414   1.6484  530.674   50.331  502.894   70.784  559.081   71.580   33.497   2.3798   35.332   2.2816 -1.835201 3.296868 
1 1 1   19   22    3 o   12.247   2.1165   67.929   23.018   49.199   30.419   93.019   35.207   10.371   3.0795   14.124   2.9043 -3.753083 4.233015 
1 1 1   19   22    4 o   46.578   2.0671  999.436   81.684  894.894  133.126  1062.56  103.447   44.470   3.3714   48.686   2.3929 -4.215694 4.134264 
1 1 1   19   22    5 o   58.353   1.8803  1529.89   97.419  1509.12  137.019  1551.12  138.536   57.952   2.6627   58.754   2.6554 -0.8028259 3.760527 
1 1 1   19   22    6 o   43.563   1.9793  834.740   74.005  782.984   92.204  928.451  124.068   41.770   2.4860   45.356   3.0806 -3.585423 3.958585 
1 1 1   19   22    7 o   15.189   2.2887   97.092   30.428   59.810   38.194  161.860   50.341   11.437   3.4632   18.941   2.9932 -7.504200 4.577479 
1 1 1   19   22    8 o   78.029   2.1495  2751.99  148.786  2622.14  210.735  2881.06  210.098   76.159   3.1163   79.900   2.9614 -3.741066 4.298921 
1 1 1   19   22    9 o   16.026   2.1659  120.050   29.649  124.473   40.939  115.172   42.998   16.374   2.9230   15.679   3.1968 0.6945257 4.331735 
1 1 1   19   22   10 o   39.813   2.7499  724.258   96.676  733.411  144.839  716.904  129.830   39.981   4.0799   39.646   3.6880 0.3349571 5.499731 
1 1 1   19   22   11 o   45.804   2.2066  938.703   83.321  918.263  100.199  984.512  150.006   45.176   2.4979   46.432   3.6383 -1.256855 4.413257 
1 1 1   19   22   12 o   32.916   1.5427  485.265   44.126  492.501   70.217  480.542   56.727   33.081   2.3904   32.751   1.9507 0.3302536 3.085331 
1 1 1   19   22   13 o   9.7064   2.0440   40.560   20.342   17.586   28.171   65.594   29.406   7.6146   2.9394   11.798   2.8410 -4.183486 4.087957 
1 1 1   19   22   14 o   12.120   2.2932   69.106   25.220   78.265   36.645   60.865   34.762   12.844   3.2193   11.395   3.2667 1.448931 4.586471 
1 1 1   19   22   15 o   78.138   2.1694  2781.75  150.493  2779.24  214.617  2784.18  211.085   78.086   3.0953   78.191   3.0403 -0.1051407 4.338735 
1 1 1   19   22   16 o   42.748   1.6504  829.020   61.795  794.075   94.370  855.252   81.763   41.893   2.5369   43.602   2.1118 -1.709587 3.300884 
1 1 1   19   22   17 o   22.719   2.5179  186.522   42.910  350.409   98.874  148.491   47.629   27.397   4.0644   18.041   2.9732 9.355812 5.035752 
1 1 1   19   22   18 o   34.672   1.6947  542.257   52.116  572.365   75.802  515.267   71.769   35.582   2.3992   33.762   2.3940 1.820091 3.389316 
1 1 1   19   22   19 o   14.503   2.4733   84.301   24.736   76.104   26.913  128.909   62.784   12.757   2.4651   16.249   4.2887 -3.492082 4.946654 
1 1 1   19   23    1 o   41.530   2.1751  764.007   73.359  817.974  136.332  742.013   87.034   42.401   3.6210   40.659   2.4107 1.742287 4.350105 
1 1 1   19   23    2 o   29.324   1.8659  383.739   47.756  403.268   75.552  370.743   61.630   29.909   2.8448   28.739   2.4151 1.170609 3.731729 
1 1 1   19   23    3 o   35.499   1.8952  562.927   58.429  587.490   93.715  547.308   74.731   36.081   2.9251   34.916   2.4104 1.164993 3.790306 
1 1 1   19   23    4 o   32.847   2.0575  471.395   50.914  458.110   57.891  516.766  106.982   31.993   2.0378   33.701   3.5751 -1.707323 4.115067 
1 1 1   19   23    5 o   49.042   1.7768  1081.73   77.317  1039.91  109.670  1123.05  109.019   48.085   2.5685   49.998   2.4556 -1.912994 3.553510 
1 1 1   19   23    6 o   7.1038   2.0638   3.8233   21.756 -13.2298   30.876   20.639   30.661   6.1418   2.7498   8.0658   3.0784 -1.924002 4.127646 
1 1 1   19   23    7 o   35.107   1.7792  557.826   55.114  605.937   76.236  505.153   79.769   36.734   2.3372   33.481   2.6832 3.253834 3.558425 
1 1 1   19   23    8 o   14.354   2.4153  101.973   31.481  129.108   40.356   59.794   50.314   16.917   2.6865   11.790   4.0147 5.126994 4.830612 
1 1 1   19   23    9 o   18.582   2.4959  153.422   36.618  143.729   43.009  178.960   69.810   17.835   2.7159   19.330   4.1884 -1.494699 4.991818 
1 1 1   19   23   10 o   65.692   2.7067  2038.88  140.907  1872.26  261.099  2107.34  167.373   63.168   4.6550   68.215   2.7632 -5.047325 5.413374 
1 1 1   19   23   11 o   25.973   2.7376  311.652   51.445  324.573  107.363  307.801   58.611   25.849   4.8559   26.098   2.5293 -0.2487431 5.475108 
1 1 1   19   23   12 o   38.696   1.8999  673.754   63.546  697.906  103.081  658.948   80.706   39.169   2.9638   38.224   2.3779 0.9448853 3.799826 
1 1 1   19   23   13 o   17.173   1.9885  147.616   24.496  114.839   48.578  158.792   28.367   15.510   3.5972   18.836   1.6960 -3.326553 3.976966 
1 1 1   19   23   14 o   30.322   1.8688  409.573   45.622  399.916   53.866  434.078   85.805   29.828   2.0338   30.815   3.1359 -0.9878426 3.737669 
1 1 1   19   23   15 o   34.427   1.5772  533.743   47.889  529.065   63.997  539.696   72.193   34.285   2.1022   34.569   2.3519 -0.2836838 3.154469 
1 1 1   19   23   16 o   25.572   1.5625  294.452   34.639  293.183   44.401  296.425   55.370   25.544   1.9576   25.601   2.4358 -0.5710411E-01 3.124918 
1 1 1   19   23   17 o   39.804   1.6013  714.292   56.418  701.252   76.508  729.833   83.526   39.429   2.1853   40.178   2.3412 -0.7488441 3.202609 
1 1 1   19   24    0 o   43.037   2.6419  871.067   96.205  759.880  148.077  952.278  126.553   40.333   4.2421   45.742   3.1501 -0.000000 0.000000 
1 1 1   19   24    1 o   10.070   2.5564   41.210   28.665   53.115   33.166   6.0653   56.986   10.747   3.2212   9.3937   3.9705 1.352924 5.112831 
1 1 1   19   24    2 o   17.884   2.6978  144.385   42.842   0.0000   0.0000  144.385   42.842  ?   ?    17.884   2.6978      ?      ? 
1 1 1   19   24    3 o   19.544   2.5438  168.003   37.011  198.076   77.329  159.068   42.153   20.300   4.4157   18.787   2.5269 1.513187 5.087557 
1 1 1   19   24    4 o   22.148   1.5394  218.248   29.617  210.795   37.841  230.032   47.583   21.688   1.9650   22.608   2.3703 -0.9201183 3.078863 
1 1 1   19   24    5 o   20.784   1.6728  189.135   29.506  212.625   50.900  177.246   36.212   21.693   2.6424   19.875   2.0519 1.818159 3.345572 
1 1 1   19   24    6 o   17.244   2.0426  136.672   30.519  122.996   42.332  151.472   44.039   16.196   3.0557   18.293   2.7113 -2.097034 4.085136 
1 1 1   19   24    7 o   9.2824   2.2937   35.200   23.169   32.588   31.071   38.471   34.774   8.9555   3.1499   9.6092   3.3350 -0.6536751 4.587404 
1 1 1   19   24    8 o   38.824   2.4441  680.513   84.258  680.513   84.258   0.0000   0.0000   38.824   2.4441  ?   ?       ?      ? 
1 1 1   19   24    9 o   55.737   2.2258  1409.96  105.715  1391.05  131.825  1444.05  176.954   55.423   2.6787   56.052   3.5554 -0.6286507 4.451529 
1 1 1   19   24   10 o   32.845   1.7011  486.892   49.471  535.011   70.665  440.641   69.280   34.457   2.3096   31.232   2.4982 3.225321 3.402223 
1 1 1   19   24   11 o   44.465   2.4152  892.914   95.357   0.0000   0.0000  892.914   95.357  ?   ?    44.465   2.4152      ?      ? 
1 1 1   19   24   12 o   38.096   3.2826  665.897  111.040   0.0000   0.0000  665.897  111.040  ?   ?    38.096   3.2826      ?      ? 
1 1 1   19   24   13 o   18.547   2.3664  159.846   36.065  158.072   44.386  163.294   61.870   18.662   2.6785   18.432   3.9019 0.2301350 4.732800 
1 1 1   19   24   14 o   39.348   1.7158  700.094   59.724  782.649   85.785  622.439   83.199   41.629   2.3207   37.066   2.5279 4.562973 3.431615 
1 1 1   19   24   15 o   27.667   1.6962  346.142   41.613  351.437   60.643  341.430   57.207   27.855   2.4518   27.479   2.3445 0.3761730 3.392375 
1 1 1   19   25    0 o   7.0879   3.9976   30.560   38.426   0.0000   0.0000   30.560   38.426   7.0879   3.9976   7.0879   3.9976 -0.000000 0.000000 
1 1 1   19   25    1 o   37.078   1.9636  617.586   62.584  647.729  103.253  600.081   78.685   37.693   3.0850   36.462   2.4303 1.231602 3.927285 
1 1 1   19   25    2 o   28.341   2.4832  382.717   59.686  433.512   77.549  308.901   93.485   30.903   2.8261   25.780   4.0839 5.123161 4.966451 
1 1 1   19   25    3 o   23.155   2.3940  208.381   42.868  328.596   92.372  175.384   48.395   26.644   3.9045   19.666   2.7714 6.978197 4.788070 
1 1 1   19   25    4 o   46.518   2.3919  998.995   88.945  972.421  165.387  1009.81  105.501   45.758   4.0705   47.278   2.5131 -1.520256 4.783818 
1 1 1   19   25    5 o   43.293   1.9986  836.572   74.818  911.819  122.515  791.821   94.482   44.729   3.0847   41.856   2.5422 2.873154 3.997253 
1 1 1   19   25    6 f   19.322   2.4120  152.540   37.628  122.473   44.051  233.673   72.363   16.115   3.1913   22.528   3.6175 -6.412741 4.823972 
1 1 1   19   25    7 o   28.927   2.4611  413.214   55.610  456.054   66.966  318.041   99.813   31.789   2.3724   26.064   4.3128 5.724972 4.922204 
1 1 1   19   25    8 o   23.195   1.6280  245.482   32.175  253.200   40.576  232.410   52.808   23.747   1.9243   22.642   2.6266 1.104855 3.256062 
1 1 1   19   25    9 o   52.350   2.1673  1233.86   97.007  1185.82  120.803  1321.08  162.775   51.120   2.6613   53.580   3.4213 -2.460529 4.334554 
1 1 1   19   25   10 o   45.633   2.3931  963.839   96.227  1065.99  133.752  854.228  138.546   48.275   3.1203   42.992   3.6293 5.282688 4.786232 
1 1 1   19   25   11 o   12.504   2.5553   74.069   28.923   76.287   35.189   69.450   50.781   12.668   3.1433   12.340   4.0296 0.3276529 5.110587 
1 1 1   19   25   12 o   20.071   3.2540  189.461   53.720  224.277   95.935  173.558   64.838   21.177   5.1512   18.965   3.9773 2.212603 6.507975 
1 1 1   19   25   13 o   47.203   2.0378  998.150   79.619  965.753   95.881  1070.11  142.897   46.214   2.3365   48.193   3.3393 -1.978638 4.075572 
1 1 1   19   26    0 o   7.4858   3.0174   33.404   30.998   34.828   48.622   32.430   40.235   7.7020   4.4335   7.2697   4.0944 -0.000000 0.000000 
1 1 1   19   26    1 o   21.550   2.0514  207.396   37.948  195.985   47.364  227.852   63.416   20.799   2.5646   22.302   3.2024 -1.502810 4.102712 
1 1 1   19   26    2 o   25.281   1.7543  289.595   39.288  282.109   57.093  296.328   54.148   24.951   2.5770   25.610   2.3811 -0.6590061 3.508648 
1 1 1   19   26    3 f   48.926   2.5568  1098.20  110.505  1032.04  147.484  1182.89  166.858   47.313   3.5106   50.539   3.7182 -3.226200 5.113625 
1 1 1   19   26    4 o   21.914   2.8600  232.325   45.697  218.990   94.267  236.421   52.247   20.987   5.1070   22.841   2.5760 -1.854647 5.719939 
1 1 1   19   26    5 o   11.585   3.2070   41.885   48.459   19.405   74.359   58.481   63.890   10.996   4.5843   12.173   4.4859 -1.176741 6.413924 
1 1 1   19   26    6 o   42.081   2.0573  761.209   69.266  706.381   80.650  915.344  135.224   39.563   2.2958   44.600   3.4146 -5.036770 4.114576 
1 1 1   19   26    7 o   65.943   1.9862  1980.83  116.182  1906.04  165.688  2053.17  162.957   64.672   2.8853   67.213   2.7305 -2.540298 3.972433 
1 1 1   19   26    8 o   20.767   2.0748  208.217   32.850  179.285   60.404  220.368   39.144   19.399   3.6405   22.136   1.9915 -2.736971 4.149596 
1 1 1   19   26    9 o   38.647   1.9500  673.715   65.033  706.899  106.226  653.821   82.248   39.296   3.0443   37.998   2.4377 1.297916 3.900040 
1 1 1   19   27    0 f   5.7880   2.4191   17.568   20.341   20.351   24.016   10.506   38.262   5.7341   3.1884   5.8419   3.6389 -0.000000 0.000000 
1 1 1   19   27    1 o   24.950   1.7758  280.902   39.233  311.293   57.555  254.523   53.621   26.213   2.4727   23.688   2.5493 2.525333 3.551564 
1 1 1   19   27    2 o   13.377   2.4999   79.459   30.567   51.458   39.183  122.994   48.858   10.731   3.5414   16.023   3.5293 -5.292616 4.999749 
1 1 1   19   27    3 o   21.219   2.1681  203.757   39.863  195.302   50.652  217.515   64.613   20.711   2.7544   21.728   3.3491 -1.016914 4.336208 
1 1 1   19   27    4 o   11.601   2.9812   54.100   37.197   55.566   43.910   50.377   69.994   11.184   3.7508   12.017   4.6349 -0.8325615 5.962428 
1 1 1   20    0    2 o  121.689   3.9169  6615.81  422.238  6615.81  422.238   0.0000   0.0000  121.689   3.9169  121.689   3.9169 -0.000000 0.000000 
1 1 1   20    0    3 o   4.6507   2.0467   13.807   8.8559   13.807   8.8559   0.0000   0.0000   4.6507   2.0467   4.6507   2.0467 -0.000000 0.000000 
1 1 1   20    0    4 o   90.532   3.1125  3659.81  249.533  3659.81  249.533   0.0000   0.0000   90.532   3.1125   90.532   3.1125 -0.000000 0.000000 
1 1 1   20    0    5 o  112.073   5.2276  5649.81  517.645  5649.81  517.645   0.0000   0.0000  112.073   5.2276  112.073   5.2276 -0.000000 0.000000 
1 1 1   20    0    6 o   35.438   2.0478  563.722   63.947  563.722   63.947   0.0000   0.0000   35.438   2.0478   35.438   2.0478 -0.000000 0.000000 
1 1 1   20    0    7 o  203.084   8.9173 18793.80  1600.97 18793.80  1600.97   0.0000   0.0000  203.084   8.9173  203.084   8.9173 -0.000000 0.000000 
1 1 1   20    0    8 o   13.420   2.8051   89.799   29.454   89.799   29.454   0.0000   0.0000   13.420   2.8051   13.420   2.8051 -0.000000 0.000000 
1 1 1   20    0    9 o  172.169   5.3271 13298.78  812.614 13298.78  812.614   0.0000   0.0000  172.169   5.3271  172.169   5.3271 -0.000000 0.000000 
1 1 1   20    0   10 o   71.700   2.7229  2297.05  172.786  2297.05  172.786   0.0000   0.0000   71.700   2.7229   71.700   2.7229 -0.000000 0.000000 
1 1 1   20    0   11 o   97.382   3.3002  4239.35  284.630  4239.35  284.630   0.0000   0.0000   97.382   3.3002   97.382   3.3002 -0.000000 0.000000 
1 1 1   20    0   12 o   75.315   2.4733  2584.23  153.425  2657.72  187.617  2435.87  266.567   77.121   2.7477   73.509   4.1134 -0.000000 0.000000 
1 1 1   20    0   13 o   8.7809   2.5155   51.096   21.015   60.801   25.115   28.438   38.375   10.565   3.0833   6.9972   3.9755 -0.000000 0.000000 
1 1 1   20    0   14 f  108.428   3.0578  5179.65  278.515  4963.00  340.619  5616.74  483.800  105.250   3.6547  111.607   4.9035 -0.000000 0.000000 
1 1 1   20    0   15 o   52.564   2.3789  1246.96  109.887  1178.42  153.446  1319.11  157.439   51.049   3.4204   54.078   3.3070 -0.000000 0.000000 
1 1 1   20    0   16 o   49.358   3.3460  1102.00  145.100   0.0000   0.0000  1102.00  145.100   49.358   3.3460   49.358   3.3460 -0.000000 0.000000 
1 1 1   20    0   17 o   46.799   1.9594  969.679   75.790  939.746   91.844  1033.57  134.183   45.782   2.2720   47.816   3.1930 -0.000000 0.000000 
1 1 1   20    0   18 o   38.035   1.6006  625.521   51.769  561.301   64.015  746.905   88.008   35.339   2.0560   40.731   2.4538 -0.000000 0.000000 
1 1 1   20    0   19 o   21.706   2.1739  212.200   36.176  197.764   42.870  247.906   67.420   20.660   2.4242   22.752   3.6092 -0.000000 0.000000 
1 1 1   20    0   20 o   11.348   2.9002   59.401   24.248   42.465   27.478  118.982   51.540   8.1224   3.6059   14.573   4.5434 -0.000000 0.000000 
1 1 1   20    0   21 o   76.058   4.0867  2615.98  274.176   0.0000   0.0000  2615.98  274.176   76.058   4.0867   76.058   4.0867 -0.000000 0.000000 
1 1 1   20    0   22 f   85.897   4.4485  3347.93  337.214  3347.93  337.214   0.0000   0.0000   85.897   4.4485   85.897   4.4485 -0.000000 0.000000 
1 1 1   20    0   23 o   49.361   3.4314  1106.81  148.727  1106.81  148.727   0.0000   0.0000   49.361   3.4314   49.361   3.4314 -0.000000 0.000000 
1 1 1   20    0   24 o   18.594   2.4954  162.521   32.252  154.621   37.318  185.843   64.114   18.150   2.4393   19.037   4.3540 -0.000000 0.000000 
1 1 1   20    0   25 o   91.326   2.9388  3729.01  218.803  3650.13  261.902  3911.27  398.121   90.086   3.2840   92.566   4.8746 -0.000000 0.000000 
1 1 1   20    0   26 o   91.496   3.2969  3821.31  266.257  3787.23  375.612  3855.73  377.483   91.078   4.6726   91.915   4.6524 -0.000000 0.000000 
1 1 1   20    0   27 o   15.946   2.8353  119.926   32.674   96.706   38.773  176.816   60.690   13.340   3.7793   18.551   4.2277 -0.000000 0.000000 
1 1 1   20    0   28 o   13.159   2.8304   91.120   22.769   88.966   24.764  102.893   57.899   13.602   2.2305   12.715   5.2029 -0.000000 0.000000 
1 1 1   20    0   29 o   58.619   2.5590  1548.16  132.618  1548.16  132.618   0.0000   0.0000   58.619   2.5590   58.619   2.5590 -0.000000 0.000000 
1 1 1   20    0   30 o   5.8462   2.5731   7.6965   20.058   3.4463   21.942   29.300   49.469   4.2761   2.7025   7.4163   4.3795 -0.000000 0.000000 
1 1 1   20    0   31 o   50.750   2.0008  1156.41   89.843  1156.41   89.843   0.0000   0.0000   50.750   2.0008   50.750   2.0008 -0.000000 0.000000 
1 1 1   20    1    1 o  187.443   8.2524 16037.94  1373.52   0.0000   0.0000 16037.94  1373.52  ?   ?   187.443   8.2524      ?      ? 
1 1 1   20    1    2 o  156.788   4.8778 11024.00  679.085   0.0000   0.0000 11024.00  679.085  ?   ?   156.788   4.8778      ?      ? 
1 1 1   20    1    3 o   43.821   1.8527  859.757   67.749  868.874   82.957  841.497  117.398   44.195   2.1140   43.447   3.0431 0.7480011 3.705315 
1 1 1   20    1    4 o   25.070   1.5896  262.180   31.532  318.706   62.981  243.272   36.426   26.749   2.6517   23.391   1.7538 3.357288 3.179180 
1 1 1   20    1    5 o  172.168   3.7675 13345.14  575.945 13469.05  814.838 13221.43  814.180  172.977   5.3052  171.359   5.3509 1.617783 7.535062 
1 1 1   20    1    6 o   71.945   2.6767  2316.53  170.852  2212.14  242.044  2420.20  241.201   70.316   3.8767   73.574   3.6921 -3.258659 5.353485 
1 1 1   20    1    7 o  152.424   6.8207 10565.94  923.142   0.0000   0.0000 10565.94  923.142  ?   ?   152.424   6.8207      ?      ? 
1 1 1   20    1    8 o   48.897   1.7511  1035.51   66.559  1126.17  133.539  1005.54   76.775   50.245   2.9931   47.549   1.8184 2.696239 3.502207 
1 1 1   20    1    9 o   33.436   1.2904  492.706   37.652  521.027   59.706  474.007   48.514   34.221   1.9649   32.650   1.6734 1.571239 2.580888 
1 1 1   20    1   10 o   15.247   1.1926  103.935   16.047   92.009   22.920  115.401   22.475   14.383   1.7947   16.111   1.5711 -1.728364 2.385182 
1 1 1   20    1   11 o   34.035   1.4265  515.636   43.108  516.586   61.356  514.711   60.579   34.066   2.0284   34.005   2.0063 0.6090164E-01 2.853001 
1 1 1   20    1   12 o   33.711   1.3392  516.776   38.738  458.720   61.373  555.225   49.945   32.090   2.1539   35.331   1.5920 -3.241295 2.678370 
1 1 1   20    1   13 o  122.939   2.8205  6795.28  307.673  7093.07  435.426  6498.34  434.807  125.662   3.9023  120.216   4.0733 5.445915 5.640934 
1 1 1   20    1   14 o   87.351   1.9959  3435.90  150.993  3287.35  238.876  3534.75  194.859   85.698   3.1392   89.003   2.4656 -3.305084 3.991710 
1 1 1   20    1   15 o   48.572   2.0516  1105.41   79.541  1181.02   95.682  936.256  143.107   51.476   2.0934   45.668   3.5291 5.807243 4.103228 
1 1 1   20    1   16 o   36.453   1.6613  593.113   52.747  592.447   83.058  593.563   68.285   36.418   2.5685   36.488   2.1076 -0.7085800E-01 3.322539 
1 1 1   20    1   17 o   52.426   1.3190  1225.77   61.321  1160.88   87.089  1289.58   86.357   51.042   1.9215   53.809   1.8074 -2.766212 2.638009 
1 1 1   20    1   18 o   65.633   1.7134  1952.92   97.002  2057.93  125.263  1795.61  153.311   67.925   2.0769   63.342   2.7258 4.582779 3.426878 
1 1 1   20    1   19 o   67.447   1.7027  2020.12  100.093  1969.68  128.981  2096.49  158.703   66.432   2.1866   68.461   2.6107 -2.028793 3.405398 
1 1 1   20    1   20 o   61.474   1.6190  1678.56   86.771  1638.62  111.919  1738.74  137.386   60.596   2.0801   62.352   2.4815 -1.756081 3.237947 
1 1 1   20    1   21 o   49.094   1.4543  1067.49   62.765  1021.78   82.393  1130.68   96.884   47.865   1.9386   50.322   2.1682 -2.457478 2.908511 
1 1 1   20    1   22 o   58.962   1.7526  1557.56   91.728  1592.51  129.247  1522.09  130.204   59.636   2.4408   58.287   2.5157 1.348785 3.505186 
1 1 1   20    1   23 o   26.338   1.5401  310.412   35.792  357.144   51.429  266.520   49.842   28.272   2.0486   24.403   2.3002 3.869158 3.080199 
1 1 1   20    1   24 o   27.539   1.1642  332.164   27.619  362.359   45.722  314.816   34.656   28.494   1.8071   26.583   1.4682 1.911434 2.328382 
1 1 1   20    1   25 o   5.7452   1.6727   5.0029   13.333   6.7741   16.523   1.6965   22.575   5.5481   2.2177   5.9423   2.5047 -0.3942246 3.345372 
1 1 1   20    1   26 f   71.826   2.4143  2290.58  144.888  2492.05  256.386  2196.05  175.620   73.853   3.9097   69.799   2.8336 4.054352 4.828557 
1 1 1   20    1   27 o   39.062   1.3879  676.340   47.821  741.000   72.924  627.556   63.342   40.674   2.0191   37.449   1.9049 3.224697 2.775864 
1 1 1   20    1   28 o   45.134   2.3310  917.913   93.419   0.0000   0.0000  917.913   93.419  ?   ?    45.134   2.3310      ?      ? 
1 1 1   20    1   29 o   9.7830   2.1385   42.931   21.065   28.406   30.082   56.905   29.507   8.5672   3.0900   10.999   2.9573 -2.431737 4.277091 
1 1 1   20    1   30 o   48.752   1.3230  1070.93   56.706  1099.76   75.702  1034.07   85.597   49.543   1.7208   47.961   2.0100 1.582081 2.645988 
1 1 1   20    1   31 o   45.142   1.4337  917.041   57.463  936.171   81.736  898.345   80.802   45.610   2.0182   44.674   2.0370 0.9365578 2.867485 
1 1 1   20    2    1 o  117.048   3.7877  6119.99  393.659   0.0000   0.0000  6119.99  393.659  ?   ?   117.048   3.7877      ?      ? 
1 1 1   20    2    2 o   88.442   4.3383  3501.63  340.696   0.0000   0.0000  3501.63  340.696  ?   ?    88.442   4.3383      ?      ? 
1 1 1   20    2    3 o  181.988   4.8723 14983.93  742.201 15147.81  1286.33 14902.14  908.722  182.084   7.9560  181.891   5.6265 0.1932068 9.744506 
1 1 1   20    2    4 o   50.031   1.5720  1114.79   69.774  1066.66   98.999  1162.30   98.355   48.954   2.2775   51.108   2.1673 -2.153770 3.143910 
1 1 1   20    2    5 f   29.756   1.7025  386.937   42.854  371.242   52.593  417.946   73.924   28.886   2.0505   30.625   2.7185 -1.738668 3.405063 
1 1 1   20    2    6 o  119.646   3.2914  6329.04  332.078  6123.23  406.939  6739.29  574.532  116.973   3.9179  122.318   5.2898 -5.345306 6.582710 
1 1 1   20    2    7 o   85.421   2.3624  3175.46  156.756  3431.18  314.256  3090.76  180.863   87.537   4.0431   83.306   2.4451 4.230865 4.724894 
1 1 1   20    2    8 o   90.785   2.6369  3615.10  201.812  3911.20  350.688  3468.49  246.769   93.416   4.2278   88.155   3.1525 5.260811 5.273796 
1 1 1   20    2    9 o  152.300   3.0472 10334.79  404.793 10759.76  640.645 10052.38  522.253  154.758   4.6621  149.842   3.9252 4.916885 6.094430 
1 1 1   20    2   10 o   64.840   1.7885  1873.98  102.936  1817.40  145.619  1930.49  145.527   63.858   2.5681   65.822   2.4899 -1.964443 3.577007 
1 1 1   20    2   11 o   43.670   1.5069  849.035   58.423  868.923   83.311  829.792   81.950   44.174   2.1240   43.167   2.1380 1.006966 3.013710 
1 1 1   20    2   12 o   95.288   2.0716  4020.79  172.229  4243.88  273.109  3873.49  221.919   97.415   3.1574   93.160   2.6827 4.254211 4.143194 
1 1 1   20    2   13 o  105.158   2.2440  4921.35  205.573  5084.46  326.083  4813.76  264.831  106.522   3.4475  103.794   2.8735 2.728783 4.488007 
1 1 1   20    2   14 o   66.269   1.8325  1964.13  107.589  1819.38  152.519  2107.50  151.791   63.820   2.6914   68.718   2.4876 -4.898132 3.664984 
1 1 1   20    2   15 o   64.562   2.5837  1875.65  147.873  1976.37  207.637  1771.99  210.645   66.350   3.5244   62.773   3.7791 3.576195 5.167472 
1 1 1   20    2   16 o   60.469   2.0078  1631.18   93.362  1644.75  186.844  1626.67  107.783   60.523   3.4768   60.416   2.0092 0.1070595 4.015546 
1 1 1   20    2   17 o   16.780   2.1235  129.431   29.212  125.256   49.809  131.620   36.067   16.389   3.5272   17.170   2.3656 -0.7814407 4.247004 
1 1 1   20    2   18 o   57.241   1.5281  1452.89   76.804  1403.46  100.606  1521.94  118.908   56.100   2.0197   58.383   2.2937 -2.282757 3.056182 
1 1 1   20    2   19 o  149.088   3.0552 10041.27  397.009  9908.89  513.213 10238.52  626.489  148.148   3.9014  150.028   4.7028 -1.880188 6.110399 
1 1 1   20    2   20 o   58.860   1.4188  1546.86   74.084  1482.35  105.326  1610.03  104.225   57.637   2.0580   60.083   1.9536 -2.445866 2.837596 
1 1 1   20    2   21 o   58.252   1.4268  1515.70   73.670  1411.59  104.126  1620.06  104.245   56.237   2.0852   60.267   1.9480 -4.030136 2.853577 
1 1 1   20    2   22 o   46.607   1.6320  971.429   67.522  991.755   96.838  952.195   94.198   47.080   2.3164   46.134   2.2995 0.9459419 3.263996 
1 1 1   20    2   23 o   25.773   1.3534  298.448   27.304  292.491   52.823  300.620   31.896   25.562   2.3272   25.984   1.3824 -0.4215298 2.706871 
1 1 1   20    2   24 o   13.334   1.6030   81.784   18.307   88.864   24.784   73.281   27.160   14.103   1.9791   12.564   2.5221 1.538723 3.205930 
1 1 1   20    2   25 o   40.418   1.4589  726.139   51.136  750.876   82.231  710.541   65.297   40.947   2.2617   39.890   1.8435 1.057014 2.917819 
1 1 1   20    2   26 o   25.318   1.5977  287.180   35.904  294.052   51.670  280.764   49.926   25.609   2.2723   25.026   2.2467 0.5825710 3.195488 
1 1 1   20    2   27 o   44.514   1.3527  886.234   53.441  905.776   77.061  868.129   74.175   44.983   1.9293   44.044   1.8966 0.9386864 2.705435 
1 1 1   20    2   28 o   6.6725   1.7818   14.216   14.059   11.965   17.757   17.998   23.017   6.1508   2.3438   7.1942   2.6844 -1.043375 3.563597 
1 1 1   20    2   29 o   16.160   1.2707  116.899   18.219  114.545   25.158  119.494   26.419   15.991   1.7717   16.329   1.8220 -0.3376904 2.541441 
1 1 1   20    2   30 o   25.951   1.3749  303.429   31.445  349.561   44.846  258.807   44.105   27.918   1.8090   23.985   2.0709 3.933393 2.749797 
1 1 1   20    2   31 o   28.391   2.2050  374.278   52.190  384.282   64.247  354.870   89.490   29.120   2.4847   27.662   3.6435 1.458092 4.410068 
1 1 1   20    3    0 o   18.399   2.3162  157.470   36.212  157.470   36.212   0.0000   0.0000   18.399   2.3162   18.399   2.3162 -0.000000 0.000000 
1 1 1   20    3    1 o   49.812   3.1644  1106.65  139.965   0.0000   0.0000  1106.65  139.965  ?   ?    49.812   3.1644      ?      ? 
1 1 1   20    3    2 o   63.221   2.4714  1779.60  138.735   0.0000   0.0000  1779.60  138.735  ?   ?    63.221   2.4714      ?      ? 
1 1 1   20    3    3 o   97.140   2.9257  4306.17  235.062  3991.44  407.947  4462.60  287.606   94.276   4.8732  100.004   3.2389 -5.727165 5.851383 
1 1 1   20    3    4 o   77.140   2.3038  2672.73  135.875  2622.57  272.506  2689.32  156.750   76.550   4.0091   77.729   2.2711 -1.178780 4.607661 
1 1 1   20    3    5 o  205.306   4.4665 19100.65  814.156 18785.55  1151.39 19415.76  1151.39  203.578   6.3695  207.035   6.2632 -3.457001 8.932972 
1 1 1   20    3    6 o   97.973   2.1255  4274.35  181.183  4318.16  287.048  4245.33  233.596   98.344   3.2872   97.601   2.6954 0.7430115 4.250968 
1 1 1   20    3    7 o   88.383   1.9679  3471.05  151.400  3538.97  240.070  3426.19  195.085   89.065   3.0356   87.702   2.5051 1.362831 3.935804 
1 1 1   20    3    8 o   77.521   1.9793  2679.13  136.240  2713.99  193.455  2644.82  191.899   78.022   2.7924   77.020   2.8060 1.002304 3.958671 
1 1 1   20    3    9 o   29.426   1.7851  416.486   38.350  331.631   77.562  443.945   44.121   27.253   3.2052   31.600   1.5724 -4.347481 3.570128 
1 1 1   20    3   10 o   84.450   2.1305  3181.41  159.681  3043.89  222.848  3326.53  228.921   82.572   3.0394   86.328   2.9864 -3.756714 4.261062 
1 1 1   20    3   11 o   73.158   2.3100  2362.66  141.922  2488.18  247.106  2300.87  173.367   74.508   3.7351   71.808   2.7190 2.699547 4.619914 
1 1 1   20    3   12 o   60.002   1.7190  1605.11   91.573  1631.65  130.643  1579.48  128.395   60.489   2.4323   59.514   2.4296 0.9746056 3.437931 
1 1 1   20    3   13 o  106.294   3.1872  5210.44  279.404  4777.98  485.405  5424.73  341.684  102.585   5.3289  110.003   3.4981 -7.417778 6.374465 
1 1 1   20    3   14 o   23.547   1.8766  239.855   36.225  228.224   43.084  267.914   66.916   22.628   2.1443   24.465   3.0803 -1.837530 3.753175 
1 1 1   20    3   15 o  123.758   4.0908  7010.67  449.232  6730.77  636.152  7289.09  634.471  121.213   5.9106  126.303   5.6573 -5.090683 8.181693 
1 1 1   20    3   16 o   37.432   1.3880  624.473   46.111  600.362   65.086  648.771   65.337   36.704   1.9971   38.160   1.9283 -1.455929 2.776057 
1 1 1   20    3   17 f   28.472   1.8388  384.867   39.215  319.887   77.386  407.318   45.487   26.698   3.2644   30.245   1.6937 -3.547028 3.677600 
1 1 1   20    3   18 f   57.279   1.5420  1454.44   77.109  1516.23  121.726  1413.02   99.654   58.264   2.3529   56.293   1.9937 1.970371 3.083941 
1 1 1   20    3   19 o   42.289   1.4054  801.628   50.644  782.696   83.926  812.470   63.511   41.867   2.2576   42.711   1.6747 -0.8438568 2.810884 
1 1 1   20    3   20 o   14.929   1.4024   98.291   18.475   89.375   24.519  110.002   28.101   14.156   1.9506   15.703   2.0154 -1.546477 2.804779 
1 1 1   20    3   21 o   15.846   1.8077  117.580   23.633  101.738   38.163  127.434   30.099   14.792   3.0080   16.899   2.0059 -2.106717 3.615454 
1 1 1   20    3   22 o   39.002   1.8822  680.489   62.886  675.123   79.015  689.762  103.865   38.846   2.2908   39.159   2.9871 -0.3138618 3.764340 
1 1 1   20    3   23 o   72.483   1.8000  2348.63  113.154  2387.94  181.171  2323.49  144.890   72.905   2.7986   72.062   2.2644 0.8437653 3.599956 
1 1 1   20    3   24 o   63.296   2.1047  1766.34  101.906  1881.01  208.055  1730.14  116.887   64.394   3.6387   62.197   2.1165 2.196686 4.209476 
1 1 1   20    3   25 o   41.244   1.7482  751.236   62.850  824.359  100.631  704.469   80.477   42.833   2.6459   39.656   2.2855 3.176834 3.496321 
1 1 1   20    3   26 o   31.291   1.9385  422.707   49.983  490.585   92.102  394.371   59.508   32.925   3.1504   29.657   2.2597 3.268019 3.877003 
1 1 1   20    3   27 o   62.253   2.3663  1777.80  120.283  1729.19  215.975  1799.66  144.822   61.317   3.9668   63.189   2.5811 -1.871746 4.732594 
1 1 1   20    3   28 o   48.742   1.4136  1057.44   57.868  1095.07  100.317  1038.67   70.842   49.301   2.2915   48.183   1.6558 1.118465 2.827174 
1 1 1   20    3   29 o   14.367   1.8561   78.360   18.547  126.381   45.079   68.574   20.349   16.366   3.2167   12.367   1.8531 3.999096 3.712276 
1 1 1   20    3   30 o   65.290   1.6074  1924.63   93.098  1999.49  130.871  1847.93  132.465   66.603   2.2129   63.976   2.3318 2.627071 3.214715 
1 1 1   20    3   31 o   30.487   2.4674  430.280   66.629  397.033   94.305  463.419   94.150   29.260   3.6298   31.714   3.3433 -2.454393 4.934880 
1 1 1   20    4    1 o   16.484   1.9365  120.604   26.560  131.651   44.991  114.696   32.905   16.917   3.1098   16.052   2.3086 0.8646469 3.873043 
1 1 1   20    4    2 o   50.871   1.8311  1150.87   82.713   0.0000   0.0000  1150.87   82.713  ?   ?    50.871   1.8311      ?      ? 
1 1 1   20    4    3 o  116.709   3.1582  6170.34  281.171  5985.54  563.583  6231.58  324.430  115.229   5.5082  118.188   3.0915 -2.958641 6.316441 
1 1 1   20    4    4 o   72.256   2.3784  2362.40  142.529  2243.32  247.831  2421.24  174.225   70.799   3.9422   73.713   2.6618 -2.914230 4.756729 
1 1 1   20    4    5 o  137.312   3.8275  8544.93  437.913  8362.82  759.942  8635.47  535.820  135.844   6.3002  138.781   4.3481 -2.937347 7.655005 
1 1 1   20    4    6 o   54.944   1.9257  1358.45   80.391  1320.39  162.361  1370.81   92.529   54.373   3.3629   55.515   1.8771 -1.141727 3.851309 
1 1 1   20    4    7 o   71.493   1.7207  2273.97  106.840  2288.25  170.018  2264.66  137.347   71.655   2.6722   71.331   2.1685 0.3240356 3.441327 
1 1 1   20    4    8 o   42.207   1.3817  803.237   49.660  753.435   81.522  832.621   62.619   41.139   2.2317   43.274   1.6296 -2.135342 2.763376 
1 1 1   20    4    9 o  138.495   3.7976  8623.68  440.388  8760.31  764.105  8555.72  538.895  138.939   6.1936  138.051   4.3962 0.8874664 7.595242 
1 1 1   20    4   10 o   43.061   1.4543  825.989   55.553  838.972   77.278  812.106   79.915   43.414   2.0046   42.708   2.1073 0.7065697 2.908525 
1 1 1   20    4   11 o   41.070   1.4555  749.862   52.894  765.918   78.508  736.516   71.579   41.467   2.1322   40.673   1.9820 0.7947159 2.911065 
1 1 1   20    4   12 o   50.290   1.4732  1136.95   63.588  1084.80  102.952  1169.12   80.853   49.327   2.3505   51.254   1.7766 -1.927494 2.946393 
1 1 1   20    4   13 o   71.394   2.1606  2246.39  118.768  2348.84  239.372  2212.93  136.793   72.325   3.7273   70.462   2.1864 1.862907 4.321261 
1 1 1   20    4   14 o   61.457   2.5132  1701.22  136.356  1914.01  193.197  1490.00  192.478   65.341   3.3299   57.573   3.7651 7.767475 5.026346 
1 1 1   20    4   15 f   70.787   3.8404  2255.00  241.387  2255.00  241.387   0.0000   0.0000   70.787   3.8404  ?   ?       ?      ? 
1 1 1   20    4   16 o   24.879   1.3774  276.452   29.828  279.202   38.648  272.401   46.907   25.041   1.7382   24.716   2.1373 0.3251686 2.754900 
1 1 1   20    4   17 f   62.188   1.6761  1757.07   89.330  1603.79  143.198  1854.72  114.296   59.876   2.6934   64.500   1.9957 -4.623821 3.352166 
1 1 1   20    4   18 f   83.069   2.3806  3004.20  152.107  3298.90  310.352  2911.03  174.502   85.425   4.0915   80.714   2.4348 4.710922 4.761189 
1 1 1   20    4   19 o   21.751   1.4373  212.382   27.085  204.738   42.906  217.446   34.923   21.411   2.2568   22.090   1.7804 -0.6790638 2.874568 
1 1 1   20    4   20 o   35.551   1.8639  570.689   46.558  557.545  104.792  573.921   51.968   35.205   3.3523   35.898   1.6304 -0.6930313 3.727720 
1 1 1   20    4   21 o   51.220   2.0203  1209.31   85.316  1087.37  147.579  1270.52  104.559   49.118   3.3838   53.323   2.2083 -4.204983 4.040614 
1 1 1   20    4   22 o   75.740   2.5224  2593.13  157.860  2600.83  279.954  2589.53  191.146   75.563   4.1725   75.918   2.8356 -0.3549728 5.044804 
1 1 1   20    4   23 o   69.070   2.2204  2107.51  116.208  2232.88  240.252  2069.23  132.772   70.122   3.8586   68.018   2.1984 2.103828 4.440898 
1 1 1   20    4   24 o   12.801   2.4266   81.226   24.015   46.821   61.394   87.441   26.094   11.619   4.3745   13.983   2.1017 -2.363456 4.853144 
1 1 1   20    4   25 o   21.305   2.2528  203.332   42.618   0.0000   0.0000  203.332   42.618  ?   ?    21.305   2.2528      ?      ? 
1 1 1   20    4   26 o   29.496   1.6244  387.815   42.082  406.664   65.082  374.271   55.167   30.089   2.4359   28.903   2.1496 1.186192 3.248740 
1 1 1   20    4   27 f   53.799   2.5673  1329.75  122.088  1269.42  178.674  1382.58  167.211   52.558   3.8286   55.039   3.4215 -2.480667 5.134622 
1 1 1   20    4   28 f   16.089   1.6269  116.553   23.123  117.489   34.532  115.793   31.134   16.136   2.4102   16.042   2.1857 0.9382057E-01 3.253703 
1 1 1   20    4   29 o   26.826   1.8334  278.486   30.294  397.269   87.415  262.273   32.296   29.428   3.3454   24.224   1.5015 5.203728 3.666852 
1 1 1   20    4   30 o   93.317   5.0206  4172.00  416.012  4172.00  416.012   0.0000   0.0000   93.317   5.0206  ?   ?       ?      ? 
1 1 1   20    5    0 o   25.356   1.9587  328.115   34.515  364.650   40.770  235.677   64.850   28.512   1.6224   22.200   3.5656 -0.000000 0.000000 
1 1 1   20    5    1 o   71.848   2.2794  2381.97  123.909  2154.23  246.944  2458.60  143.248   69.371   4.0090   74.326   2.1705 -4.955032 4.558857 
1 1 1   20    5    2 f   89.266   2.7571  3641.31  203.826  3348.44  352.098  3788.92  249.970   86.374   4.5909   92.158   3.0547 -5.783775 5.514291 
1 1 1   20    5    3 o   11.133   1.8275   58.782   17.147   47.408   30.550   64.013   20.718   10.271   3.0944   11.996   1.9450 -1.725078 3.654959 
1 1 1   20    5    4 o   51.505   2.0914  1231.15   87.630  1057.91  153.362  1315.12  106.778   48.654   3.5499   54.356   2.2123 -5.702324 4.182823 
1 1 1   20    5    5 o   20.973   1.9345  213.723   28.331  172.982   58.253  226.346   32.425   19.382   3.5143   22.564   1.6184 -3.181904 3.868999 
1 1 1   20    5    6 o   67.354   2.6670  2046.64  157.697  1706.92  224.190  2379.35  221.863   61.730   4.0901   72.979   3.4238 -11.24868 5.333952 
1 1 1   20    5    7 o   12.637   1.8841   55.888   15.690  105.272   41.948   47.855   16.918   15.071   3.2316   10.204   1.9382 4.867301 3.768267 
1 1 1   20    5    8 o  139.146   3.5816  8658.78  442.517   0.0000   0.0000  8658.78  442.517  ?   ?   139.146   3.5816      ?      ? 
1 1 1   20    5    9 o   88.825   2.1948  3530.50  172.708  3279.42  245.445  3776.74  243.064   85.670   3.2266   91.980   2.9761 -6.310585 4.389512 
1 1 1   20    5   10 o  122.617   3.3755  6668.30  348.480  7132.46  605.255  6438.13  426.212  125.476   5.4324  119.759   4.0081 5.717705 6.750957 
1 1 1   20    5   11 o  111.215   2.6023  5550.94  256.780  5337.52  364.865  5760.37  361.444  109.068   3.7675  113.361   3.5908 -4.292458 5.204577 
1 1 1   20    5   12 o   15.583   1.2536  108.073   17.299   97.704   24.165  118.970   24.774   14.815   1.8370   16.351   1.7064 -1.535978 2.507236 
1 1 1   20    5   13 o   26.013   1.4591  305.371   32.683  318.668   41.948  284.829   52.137   26.756   1.7657   25.271   2.3235 1.484955 2.918276 
1 1 1   20    5   14 o   14.056   2.5961   89.506   33.010   67.711   43.984  117.611   49.947   12.241   3.7187   15.872   3.6237 -3.630939 5.192273 
1 1 1   20    5   15 o  134.183   4.2982  8132.41  512.111   0.0000   0.0000  8132.41  512.111  ?   ?   134.183   4.2982      ?      ? 
1 1 1   20    5   16 o   57.501   2.0761  1519.93   88.361  1408.15  182.759  1554.04  100.943   55.947   3.6789   59.056   1.9250 -3.109058 4.152103 
1 1 1   20    5   17 o   72.116   2.4906  2373.22  146.625  2252.93  262.123  2428.00  176.887   70.572   4.1830   73.661   2.7044 -3.089569 4.981117 
1 1 1   20    5   18 o   45.211   1.8283  889.576   58.944  955.959  133.225  873.419   65.727   46.135   3.2521   44.286   1.6714 1.849133 3.656505 
1 1 1   20    5   19 o   34.187   1.6876  467.020   41.003  618.910   97.479  434.368   45.196   37.144   2.9555   31.230   1.6298 5.914766 3.375111 
1 1 1   20    5   20 o   64.389   2.1643  1878.38  105.377  1827.93  214.065  1894.52  121.061   63.624   3.7891   65.154   2.0925 -1.530174 4.328521 
1 1 1   20    5   21 o   62.312   2.3165  1767.22  117.942  1704.32  211.369  1795.66  142.126   61.312   3.8825   63.313   2.5281 -2.000927 4.633035 
1 1 1   20    5   22 o   61.823   2.3579  1760.84  118.355  1634.76  212.169  1817.80  142.605   59.965   3.9847   63.682   2.5219 -3.717201 4.715748 
1 1 1   20    5   23 o   21.970   1.5863  225.952   29.126  182.105   47.351  252.636   36.940   20.143   2.6474   23.798   1.7481 -3.654930 3.172520 
1 1 1   20    5   24 o   28.980   2.1472  407.573   42.319  333.415   94.474  426.188   47.334   27.054   3.9327   30.906   1.7248 -3.851339 4.294304 
1 1 1   20    5   25 o   41.622   3.1130  782.809  115.053   0.0000   0.0000  782.809  115.053  ?   ?    41.622   3.1130      ?      ? 
1 1 1   20    5   26 f   61.873   2.6820  1747.74  147.110  1775.88  214.917  1722.94  201.794   62.297   3.8852   61.448   3.6984 0.8497696 5.364071 
1 1 1   20    5   27 o   39.188   1.9863  680.620   56.677  721.753  123.819  669.717   63.748   39.705   3.5120   38.671   1.8565 1.034164 3.972513 
1 1 1   20    5   28 o   39.847   1.5785  668.887   52.425  849.887   95.879  591.698   62.613   43.379   2.4892   36.316   1.9417 7.062794 3.156961 
1 1 1   20    5   29 o   29.886   2.0395  389.578   43.264  436.082   98.971  378.592   48.104   30.726   3.6276   29.047   1.8651 1.678795 4.078972 
1 1 1   20    5   30 o   31.904   2.1239  466.348   58.742  471.884   75.656  457.945   93.214   32.244   2.6425   31.564   3.3259 0.6803894 4.247861 
1 1 1   20    6    0 o   15.403   2.4092  133.989   23.156  145.969   26.663   97.226   46.708   17.883   1.7154   12.922   4.5028 -0.000000 0.000000 
1 1 1   20    6    1 o  116.867   2.6864  6110.98  278.699  6253.89  393.421  5967.02  394.863  118.251   3.7469  115.484   3.8507 2.767662 5.372792 
1 1 1   20    6    2 o   56.441   1.5206  1423.69   74.514  1388.81  117.746  1446.99   96.237   55.847   2.3744   57.035   1.9003 -1.187981 3.041198 
1 1 1   20    6    3 o   64.512   1.7977  1854.04  102.978  1855.45  145.250  1852.61  146.017   64.538   2.5347   64.487   2.5500 0.5063629E-01 3.595443 
1 1 1   20    6    4 o   36.994   1.3397  602.833   42.960  635.475   69.481  582.632   54.660   37.790   2.0706   36.198   1.7006 1.591927 2.679463 
1 1 1   20    6    5 o   24.420   1.1987  266.438   25.866  245.985   37.470  285.058   35.750   23.518   1.7943   25.322   1.5900 -1.803722 2.397436 
1 1 1   20    6    6 o   26.569   1.3168  311.188   30.267  326.299   49.164  301.966   38.408   27.079   2.0447   26.060   1.6598 1.019068 2.633585 
1 1 1   20    6    7 o   30.383   1.6433  397.994   37.928  436.623   78.934  386.397   43.247   31.288   2.8412   29.478   1.6522 1.809717 3.286685 
1 1 1   20    6    8 o   70.812   2.3308  2328.61  122.782  2079.51  249.763  2407.99  140.995   68.083   4.1315   73.541   2.1592 -5.457840 4.661664 
1 1 1   20    6    9 o   63.608   2.2923  1857.66  119.550  1678.20  209.331  1944.52  145.637   61.173   3.8538   66.042   2.4835 -4.868645 4.584690 
1 1 1   20    6   10 o   60.357   2.2525  1682.87  110.788  1489.62  194.943  1775.06  134.646   57.616   3.8104   63.097   2.4033 -5.480118 4.505015 
1 1 1   20    6   11 o  124.925   4.0244  7015.77  446.413   0.0000   0.0000  7015.77  446.413  ?   ?   124.925   4.0244      ?      ? 
1 1 1   20    6   12 o   98.569   4.7509  4394.26  415.814   0.0000   0.0000  4394.26  415.814  ?   ?    98.569   4.7509      ?      ? 
1 1 1   20    6   13 f   62.022   2.5868  1741.91  141.006  1475.12  201.015  2000.37  197.849   57.247   3.9545   66.796   3.3358 -9.548973 5.173508 
1 1 1   20    6   14 o  117.102   5.4917  6257.92  571.029   0.0000   0.0000  6257.92  571.029  ?   ?   117.102   5.4917      ?      ? 
1 1 1   20    6   15 o   87.998   2.5096  3458.63  196.090   0.0000   0.0000  3458.63  196.090  ?   ?    87.998   2.5096      ?      ? 
1 1 1   20    6   16 o   68.130   2.3307  2169.43  117.262  1928.08  240.422  2244.76  134.322   65.321   4.1451   70.939   2.1324 -5.618546 4.661477 
1 1 1   20    6   17 o   95.410   2.9116  4099.22  230.834  4164.66  406.424  4068.06  280.460   95.667   4.7845   95.153   3.3194 0.5136414 5.823188 
1 1 1   20    6   18 o   83.901   2.4472  3146.53  182.316   0.0000   0.0000  3146.53  182.316  ?   ?    83.901   2.4472      ?      ? 
1 1 1   20    6   19 o  110.628   3.0790  5547.38  258.745  5572.50  525.270  5539.34  297.319  110.157   5.3702  111.100   3.0139 -0.9432907 6.158083 
1 1 1   20    6   20 o   16.822   2.4677  149.524   24.185  100.632   69.117  156.345   25.817   14.906   4.6851   18.737   1.5517 -3.831448 4.935369 
1 1 1   20    6   21 o   39.888   2.0901  717.746   73.289  733.174   97.648  697.844  110.904   40.419   2.7208   39.357   3.1735 1.061836 4.180155 
1 1 1   20    6   22 o   56.894   2.0921  1445.88   88.648  1475.34  186.182  1437.24  100.808   57.063   3.6745   56.724   2.0014 0.3388519 4.184200 
1 1 1   20    6   23 o   10.176   2.5141   41.468   22.604   28.601   59.743   43.618   24.419   10.634   4.2278   9.7177   2.7216 0.9167957 5.028110 
1 1 1   20    6   24 o   21.763   1.8514  211.495   35.777   0.0000   0.0000  211.495   35.777  ?   ?    21.763   1.8514      ?      ? 
1 1 1   20    6   25 o   17.029   3.7587  137.103   55.311   0.0000   0.0000  137.103   55.311  ?   ?    17.029   3.7587      ?      ? 
1 1 1   20    6   26 o   22.044   2.4741  230.486   39.041  214.623   80.763  235.323   44.598   21.184   4.4358   22.905   2.1928 -1.721306 4.948232 
1 1 1   20    6   27 o   10.581   2.7081   52.609   25.550   0.0000   0.0000   52.609   25.550  ?   ?    10.581   2.7081      ?      ? 
1 1 1   20    6   28 o   21.961   2.5077  218.880   41.554  237.833   82.819  212.503   48.038   22.231   4.3513   21.691   2.4942 0.5403214 5.015468 
1 1 1   20    6   29 o   53.270   2.3079  1313.27   98.097  1273.47  182.712  1329.39  116.277   52.310   3.9337   54.230   2.4148 -1.919579 4.615710 
1 1 1   20    6   30 o   40.114   2.0511  757.252   66.304  794.107   79.911  675.812  118.789   41.976   2.1440   38.252   3.4973 3.723564 4.102200 
1 1 1   20    7    0 o   66.434   2.2290  1975.48  124.071  1970.44  152.965  1985.17  212.122   66.408   2.6032   66.460   3.6190 -0.000000 0.000000 
1 1 1   20    7    1 o   90.757   2.2114  3676.99  178.066  3491.88  250.905  3864.83  252.752   88.445   3.1949   93.069   3.0585 -4.624466 4.422821 
1 1 1   20    7    2 o   35.369   1.3822  562.027   42.968  501.852   63.119  613.992   58.656   33.581   2.1168   37.157   1.7778 -3.575970 2.764373 
1 1 1   20    7    3 o   40.482   1.3481  736.197   46.023  705.677   77.652  752.723   57.140   39.816   2.1964   41.148   1.5639 -1.332195 2.696266 
1 1 1   20    7    4 o   74.733   2.2555  2473.47  128.548  2532.44  261.533  2454.68  147.608   75.210   3.9162   74.255   2.2387 0.9553375 4.510930 
1 1 1   20    7    5 o  125.241   2.5818  6973.41  281.780  7233.91  446.950  6801.57  363.012  127.089   3.9607  123.394   3.3132 3.694588 5.163696 
1 1 1   20    7    6 o   89.870   2.0190  3608.75  157.400  3574.95  250.328  3630.86  202.422   89.475   3.1508   90.265   2.5255 -0.7901001 4.038068 
1 1 1   20    7    7 o   99.152   2.3763  4395.71  209.181  4495.67  296.736  4296.97  294.925  100.278   3.3326   98.026   3.3883 2.252647 4.752553 
1 1 1   20    7    8 o  113.600   3.0407  5778.42  265.225  5849.27  532.002  5754.98  305.959  113.704   5.2693  113.495   3.0360 0.2095871 6.081328 
1 1 1   20    7    9 o  100.068   3.3644  4482.83  298.939   0.0000   0.0000  4482.83  298.939  ?   ?   100.068   3.3644      ?      ? 
1 1 1   20    7   10 o   24.001   1.4960  255.689   31.725  265.788   47.646  247.645   42.521   24.422   2.1971   23.580   2.0308 0.8419266 2.991932 
1 1 1   20    7   11 o   68.587   2.6130  2100.19  159.133   0.0000   0.0000  2100.19  159.133  ?   ?    68.587   2.6130      ?      ? 
1 1 1   20    7   12 o   99.831   4.9146  4517.99  435.649  4517.99  435.649   0.0000   0.0000   99.831   4.9146  ?   ?       ?      ? 
1 1 1   20    7   13 o   24.642   2.7843  271.497   60.921   0.0000   0.0000  271.497   60.921  ?   ?    24.642   2.7843      ?      ? 
1 1 1   20    7   14 o   59.390   1.9777  1571.77  104.293   0.0000   0.0000  1571.77  104.293  ?   ?    59.390   1.9777      ?      ? 
1 1 1   20    7   15 o   76.751   2.4984  2644.14  158.857  2657.89  280.738  2637.67  192.669   76.728   4.1206   76.774   2.8263 -0.4622650E-01 4.996751 
1 1 1   20    7   16 o   18.548   2.2054  174.283   27.938  129.350   59.209  187.152   31.687   16.597   4.0527   20.498   1.7409 -3.900448 4.410827 
1 1 1   20    7   17 o   15.376   2.4200  111.578   21.909   99.960   65.689  113.032   23.239   14.819   4.5528   15.932   1.6427 -1.113475 4.840048 
1 1 1   20    7   18 o   38.382   1.9972  683.911   54.677  620.194  118.252  701.237   61.665   37.093   3.5903   39.671   1.7506 -2.577232 3.994331 
1 1 1   20    7   19 o   65.965   2.2719  2009.11  112.025  1854.60  228.092  2058.23  128.605   64.026   4.0121   67.905   2.1329 -3.879768 4.543799 
1 1 1   20    7   20 o   38.329   2.0141  654.138   62.303  672.380  115.997  646.742   73.861   38.615   3.3831   38.043   2.1865 0.5720825 4.028160 
1 1 1   20    7   21 o   21.447   2.3285  206.375   37.050  219.462   75.421  202.212   42.537   21.634   4.0757   21.261   2.2532 0.3732376 4.657054 
1 1 1   20    7   22 o   34.358   1.9920  532.511   48.737  526.990  108.018  533.923   54.612   34.121   3.5653   34.595   1.7779 -0.4737396 3.983946 
1 1 1   20    7   23 o   8.2409   2.4532   7.8642   25.871   5.2505   56.336   8.5627   29.124   9.3561   3.9508   7.1256   2.9093 2.230474 4.906435 
1 1 1   20    7   24 o   14.198   2.9991   94.229   36.624   0.0000   0.0000   94.229   36.624  ?   ?    14.198   2.9991      ?      ? 
1 1 1   20    7   25 o   48.249   2.1875  1043.67   86.121  1076.81  157.335  1029.49  102.906   48.618   3.6445   47.879   2.4205 0.7389336 4.375093 
1 1 1   20    7   26 o   51.181   2.1753  1141.71   92.187  1319.81  168.091  1065.09  110.246   53.751   3.5219   48.611   2.5541 5.139381 4.350537 
1 1 1   20    7   27 o   16.453   1.6686  119.185   23.206  164.891   36.503   88.186   30.062   19.148   2.1470   13.758   2.5549 5.389627 3.337197 
1 1 1   20    7   28 o   39.422   2.1847  726.459   64.404  675.151  130.845  742.865   73.987   38.185   3.8591   40.660   2.0493 -2.474766 4.369452 
1 1 1   20    7   29 o   18.633   2.7227  177.149   34.383  141.436   80.996  184.999   37.975   16.992   5.0201   20.273   2.1095 -3.281116 5.445359 
1 1 1   20    7   30 o   16.505   2.0052  127.062   26.611  124.039   46.877  128.499   32.325   16.129   3.3812   16.881   2.1566 -0.7517624 4.010413 
1 1 1   20    8    0 o  101.268   3.6186  4619.31  321.934  4607.56  434.464  4633.62  479.415  101.197   4.8606  101.340   5.3621 -0.000000 0.000000 
1 1 1   20    8    1 o   19.059   1.3567  162.454   22.601  156.581   34.865  166.710   29.681   18.757   2.0934   19.362   1.7264 -0.6046944 2.713442 
1 1 1   20    8    2 o  101.271   3.4226  4613.33  307.238  4262.42  430.472  4977.69  438.644   97.307   4.9822  105.236   4.6942 -7.929367 6.845255 
1 1 1   20    8    3 o   31.590   1.3309  441.272   36.380  455.714   58.859  432.343   46.278   31.999   2.0715   31.181   1.6715 0.8179722 2.661793 
1 1 1   20    8    4 o   82.367   1.8945  3016.64  135.625  3064.20  215.854  2985.61  174.334   82.867   2.9335   81.866   2.3982 1.001068 3.789093 
1 1 1   20    8    5 o   86.995   1.7843  3376.09  137.712  3477.92  192.891  3270.25  196.672   88.343   2.4590   85.648   2.5861 2.695053 3.568530 
1 1 1   20    8    6 f   56.305   1.9432  1417.27   83.524  1409.22  168.472  1419.90   96.175   56.127   3.3804   56.483   1.9176 -0.3567657 3.886459 
1 1 1   20    8    7 o   98.758   2.9711  4581.33  218.049  4018.17  441.341  4763.18  250.797   94.211   5.2758  103.306   2.7341 -9.095238 5.942165 
1 1 1   20    8    8 o   32.420   1.7929  481.938   42.638  445.605   89.336  492.655   48.521   31.561   3.1878   33.278   1.6420 -1.716639 3.585824 
1 1 1   20    8    9 o   99.393   3.2477  4704.33  259.806  3826.91  454.180  5131.09  316.748   91.742   5.5754  107.044   3.3325 -15.30199 6.495375 
1 1 1   20    8   10 o   53.483   2.2948  1371.58   97.275  1065.67  172.232  1514.86  117.875   48.677   3.9848   58.289   2.2775 -9.611912 4.589694 
1 1 1   20    8   11 o   28.892   2.1297  377.130   54.028  342.839   80.290  405.505   73.038   27.660   3.2690   30.124   2.7305 -2.463913 4.259390 
1 1 1   20    8   13 o   82.668   2.9367  3058.71  215.571   0.0000   0.0000  3058.71  215.571  ?   ?    82.668   2.9367      ?      ? 
1 1 1   20    8   14 o  120.685   3.1973  6530.85  342.625   0.0000   0.0000  6530.85  342.625  ?   ?   120.685   3.1973      ?      ? 
1 1 1   20    8   15 f   59.317   2.1334  1603.72   94.191  1528.10  194.692  1626.83  107.625   58.230   3.7654   60.404   2.0066 -2.173637 4.266709 
1 1 1   20    8   16 o   79.143   2.2784  2666.71  138.952  3110.63  286.589  2530.29  158.875   83.023   3.8875   75.262   2.3774 7.761681 4.556834 
1 1 1   20    8   17 o   57.197   2.1189  1476.85   89.947  1450.10  188.113  1484.77  102.413   56.696   3.7366   57.697   1.9990 -1.000957 4.237740 
1 1 1   20    8   18 f   51.744   2.2022  1276.56   81.620  1075.80  171.891  1335.01   92.743   48.771   3.9692   54.718   1.9088 -5.946384 4.404339 
1 1 1   20    8   19 o   75.622   2.4882  2644.84  139.497  2455.90  287.579  2702.98  159.521   73.479   4.4077   77.765   2.3102 -4.286201 4.976400 
1 1 1   20    8   20 o   58.247   2.6587  1548.23  136.388  1351.95  195.569  1734.09  190.304   54.536   4.0386   61.957   3.4591 -7.420856 5.317492 
1 1 1   20    8   21 o   33.022   1.6517  518.799   42.100  424.194   79.033  556.278   49.744   30.715   2.8978   35.330   1.5857 -4.614717 3.303314 
1 1 1   20    8   22 o   48.624   1.9540  1057.95   80.601  1077.84  136.255  1047.24   99.967   48.889   3.1388   48.358   2.3281 0.5302010 3.907928 
1 1 1   20    8   23 o   24.253   2.1946  263.277   47.261   0.0000   0.0000  263.277   47.261  ?   ?    24.253   2.1946      ?      ? 
1 1 1   20    8   24 o   56.361   3.7392  1447.06  187.127   0.0000   0.0000  1447.06  187.127  ?   ?    56.361   3.7392      ?      ? 
1 1 1   20    8   25 o   29.477   2.3008  398.011   52.856  385.849  102.353  402.433   61.724   29.013   3.9730   29.942   2.3216 -0.9285564 4.601625 
1 1 1   20    8   26 o   64.406   2.7637  1905.64  157.705  2056.78  232.247  1776.32  214.827   66.759   3.9179   62.052   3.8989 4.706917 5.527366 
1 1 1   20    8   27 o   29.876   1.6130  405.720   40.714  389.563   68.359  414.601   50.684   29.341   2.6238   30.410   1.8770 -1.068443 3.226068 
1 1 1   20    8   28 o   23.635   2.7473  284.541   46.213  224.144   92.561  304.595   53.337   21.289   4.9845   25.981   2.3120 -4.692270 5.494560 
1 1 1   20    8   29 o   33.783   2.5643  530.182   75.642  513.966  116.972  541.836   99.167   33.204   3.9674   34.363   3.2501 -1.158615 5.128665 
1 1 1   20    9    0 o   44.489   2.1140  897.070   81.995  854.713  121.885  932.086  110.820   43.461   3.1982   45.517   2.7653 -0.000000 0.000000 
1 1 1   20    9    1 o   41.399   1.4963  762.837   54.994  753.213   76.919  772.901   78.658   41.132   2.1060   41.665   2.1261 -0.5330162 2.992593 
1 1 1   20    9    2 o   82.725   1.7133  3049.60  125.846  3038.60  178.173  3060.55  177.775   82.575   2.4300   82.874   2.4158 -0.2994385 3.426538 
1 1 1   20    9    3 o   16.877   1.2266  131.806   17.607  104.093   27.306  151.530   23.036   15.292   2.0110   18.463   1.4052 -3.170790 2.453290 
1 1 1   20    9    4 o   48.242   2.5777  987.376  103.912  1206.31  188.010  891.084  124.687   51.833   4.0850   44.651   3.1449 7.182095 5.155346 
1 1 1   20    9    5 o   55.342   2.0840  1350.73   95.629  1416.78  170.594  1320.47  115.478   56.258   3.4150   54.426   2.3895 1.831497 4.167991 
1 1 1   20    9    6 f   12.468   1.5527   76.985   13.090   60.456   28.852   81.269   14.688   11.413   2.8544   13.522   1.2233 -2.109155 3.105454 
1 1 1   20    9    7 o   19.655   2.0236  187.322   24.450  158.640   59.907  193.055   26.782   18.474   3.7794   20.836   1.4476 -2.362030 4.047110 
1 1 1   20    9    8 o   51.710   2.1858  1257.18   90.081  1051.48  161.848  1349.51  108.428   48.394   3.7664   55.025   2.2192 -6.631386 4.371599 
1 1 1   20    9    9 o   15.426   1.4059  110.116   18.286   91.043   29.460  122.070   23.324   14.288   2.3221   16.564   1.5858 -2.276212 2.811867 
1 1 1   20    9   10 o   46.406   2.3117  974.836   94.256  867.612  138.410  1067.56  128.714   43.965   3.5455   48.848   2.9675 -4.883461 4.623495 
1 1 1   20    9   11 o   83.603   2.8765  3284.92  197.071  2770.98  337.711  3550.31  242.675   78.164   4.8658   89.043   3.0693 -10.87927 5.752978 
1 1 1   20    9   12 o  114.696   5.5241  6007.81  562.592  6007.81  562.592   0.0000   0.0000  114.696   5.5241  ?   ?       ?      ? 
1 1 1   20    9   13 o   38.419   2.9266  660.761   99.839   0.0000   0.0000  660.761   99.839  ?   ?    38.419   2.9266      ?      ? 
1 1 1   20    9   14 o   38.931   1.9884  734.040   53.384  590.564  116.767  771.953   60.024   36.222   3.6304   41.641   1.6234 -5.418549 3.976874 
1 1 1   20    9   15 o   27.723   1.8346  341.201   38.029  348.422   79.533  339.061   43.300   27.858   3.2153   27.588   1.7676 0.2694111 3.669102 
1 1 1   20    9   16 o   15.753   2.4377   97.822   26.988  148.299   64.632   87.163   29.701   17.757   4.1703   13.750   2.5257 4.006857 4.875499 
1 1 1   20    9   17 o   32.964   1.8908  466.553   45.494  522.323  100.572  452.205   51.012   34.076   3.3239   31.853   1.8036 2.222794 3.781690 
1 1 1   20    9   18 o   76.680   2.4505  2666.66  140.781  2612.84  290.107  2683.24  161.010   75.873   4.3061   77.486   2.3401 -1.613663 4.900929 
1 1 1   20    9   19 o   87.858   2.7816  3470.75  203.307  3591.11  358.639  3413.75  246.793   88.651   4.5561   87.065   3.1923 1.585297 5.563141 
1 1 1   20    9   20 o   85.898   2.7505  3334.41  196.037  3396.58  346.170  3305.06  237.853   86.146   4.5255   85.651   3.1275 0.4952164 5.501036 
1 1 1   20    9   21 o   48.422   2.0370  1052.59   69.570  1057.08  156.718  1051.49   77.639   48.300   3.6541   48.545   1.8012 -0.2445030 4.073944 
1 1 1   20    9   22 o   75.322   3.0945  2611.06  205.771  2325.19  293.460  2887.55  288.608   71.098   4.6484   79.546   4.0861 -8.447952 6.189023 
1 1 1   20    9   23 o   24.740   1.6569  273.056   36.399   0.0000   0.0000  273.056   36.399  ?   ?    24.740   1.6569      ?      ? 
1 1 1   20    9   24 o   42.046   2.6736  808.847   98.445  983.474  141.917  646.881  136.675   46.532   3.4348   37.559   4.0981 8.972630 5.347182 
1 1 1   20    9   25 o   29.412   2.0929  379.268   53.712  325.386   68.656  464.280   86.238   26.819   2.8830   32.004   3.0346 -5.184629 4.185748 
1 1 1   20    9   26 o   12.689   2.1188   77.891   23.275   86.284   29.976   65.148   36.936   13.602   2.5762   11.777   3.3645 1.824925 4.237575 
1 1 1   20    9   27 o   51.869   2.3652  1260.35   96.996  1166.70  181.031  1298.07  114.878   50.104   4.0691   53.633   2.4122 -3.528374 4.730336 
1 1 1   20    9   28 o   47.395   2.6287  1052.99  108.732  951.025  164.363  1132.34  144.992   45.116   4.1029   49.674   3.2873 -4.558094 5.257351 
1 1 1   20    9   29 o   38.265   2.5768  682.773   86.229  652.462  132.057  705.303  113.851   37.364   3.9803   39.166   3.2737 -1.801830 5.153675 
1 1 1   20   10    0 o   75.967   3.9989  2597.92  268.039  2597.92  268.039   0.0000   0.0000   75.967   3.9989   75.967   3.9989 -0.000000 0.000000 
1 1 1   20   10    1 o   92.272   2.2509  3807.99  184.226  3580.14  258.800  4042.04  262.306   89.458   3.2581   95.087   3.1067 -5.628494 4.501861 
1 1 1   20   10    2 o   61.658   1.4424  1692.93   78.968  1698.01  111.869  1687.89  111.488   61.750   2.0403   61.566   2.0394 0.1842499 2.884777 
1 1 1   20   10    3 o   49.589   1.4845  1108.19   63.197  1042.66  101.849  1149.22   80.587   48.361   2.3718   50.817   1.7859 -2.456795 2.969022 
1 1 1   20   10    4 o  136.826   3.9085  8543.65  444.538  8380.93  774.709  8623.53  542.791  135.294   6.4487  138.357   4.4182 -3.062057 7.817068 
1 1 1   20   10    5 o   90.955   2.5731  3648.01  181.269  3838.78  362.479  3584.39  209.323   92.295   4.4230   89.615   2.6306 2.680779 5.146158 
1 1 1   20   10    6 o   86.518   2.1960  3356.26  168.144  3047.98  238.044  3663.24  237.541   82.513   3.2490   90.523   2.9552 -8.010193 4.391980 
1 1 1   20   10    7 o   77.193   1.8414  2659.14  123.893  2666.03  194.870  2654.47  160.508   77.236   2.8415   77.150   2.3430 0.8612061E-01 3.682898 
1 1 1   20   10    8 o   55.078   2.5020  1363.80  122.075  1263.36  173.258  1462.83  172.028   53.037   3.6790   57.119   3.3918 -4.082924 5.003961 
1 1 1   20   10    9 o   36.999   2.2958  616.554   74.809  526.256  105.687  707.229  105.907   34.245   3.4757   39.753   3.0003 -5.507874 4.591549 
1 1 1   20   10   10 o   70.744   2.7575  2256.22  172.806  2199.33  251.265  2307.29  238.041   69.858   4.0507   71.630   3.7426 -1.772041 5.515025 
1 1 1   20   10   11 o   34.529   1.6742  560.220   45.904  466.884   82.931  601.448   55.118   32.302   2.8914   36.757   1.6888 -4.455357 3.348453 
1 1 1   20   10   12 o   26.508   2.0929  313.308   49.262   0.0000   0.0000  313.308   49.262  ?   ?    26.508   2.0929      ?      ? 
1 1 1   20   10   13 o   57.293   3.3781  1474.82  171.856   0.0000   0.0000  1474.82  171.856  ?   ?    57.293   3.3781      ?      ? 
1 1 1   20   10   14 o   36.260   1.6593  585.471   53.423   0.0000   0.0000  585.471   53.423  ?   ?    36.260   1.6593      ?      ? 
1 1 1   20   10   15 o   27.707   1.9616  328.912   39.304  369.837   88.082  318.737   43.918   28.671   3.4598   26.743   1.8495 1.928318 3.923132 
1 1 1   20   10   16 o   46.407   1.9583  940.164   67.341  1010.28  144.365  920.664   76.132   47.371   3.4321   45.442   1.8868 1.929859 3.916546 
1 1 1   20   10   17 f   52.620   1.9201  1234.68   89.714   0.0000   0.0000  1234.68   89.714  ?   ?    52.620   1.9201      ?      ? 
1 1 1   20   10   18 o   80.257   2.6398  2968.30  155.501  2813.75  326.634  3013.60  176.824   78.451   4.6890   82.062   2.4267 -3.610710 5.279689 
1 1 1   20   10   19 o   20.771   2.2929  213.359   36.907  241.252   45.286  158.191   63.688   23.228   2.1957   18.315   4.0260 4.912876 4.585850 
1 1 1   20   10   20 o   37.392   1.5888  615.374   47.437  648.881   90.501  602.681   55.702   38.022   2.6806   36.762   1.7064 1.259964 3.177624 
1 1 1   20   10   21 o   24.490   1.8076  275.836   38.308  220.482   56.672  322.409   51.984   22.135   2.8834   26.844   2.1809 -4.708796 3.615248 
1 1 1   20   10   22 o   52.715   2.0360  1242.45   95.300   0.0000   0.0000  1242.45   95.300  ?   ?    52.715   2.0360      ?      ? 
1 1 1   20   10   23 o   38.292   2.4407  658.311   82.987   0.0000   0.0000  658.311   82.987  ?   ?    38.292   2.4407      ?      ? 
1 1 1   20   10   24 o   16.607   1.9679  126.444   28.330  130.953   39.255  121.542   40.928   17.056   2.5920   16.158   2.9617 0.8977699 3.935793 
1 1 1   20   10   25 o   30.176   2.2922  416.960   52.852  411.636  105.812  418.730   61.008   29.841   3.9934   30.511   2.2518 -0.6706524 4.584498 
1 1 1   20   10   26 o   24.993   2.6100  300.070   46.743  275.895   95.626  307.660   53.581   23.856   4.6814   26.130   2.3093 -2.274059 5.220004 
1 1 1   20   10   27 o   57.876   2.4776  1596.99  111.290  1423.43  211.192  1663.72  130.947   55.080   4.3182   60.672   2.4307 -5.592247 4.955270 
1 1 1   20   10   28 o   20.509   2.7456  210.355   36.718  180.875   87.678  216.625   40.435   19.078   5.0839   21.940   2.0755 -2.862820 5.491224 
1 1 1   20   11    0 o   37.247   2.9325  629.314   95.604   0.0000   0.0000  629.314   95.604   37.247   2.9325   37.247   2.9325 -0.000000 0.000000 
1 1 1   20   11    1 o   57.905   1.5576  1499.56   78.524  1466.58  123.151  1522.16  101.934   57.344   2.4186   58.466   1.9635 -1.121872 3.115292 
1 1 1   20   11    2 o   59.942   1.5895  1596.17   82.796  1627.63  131.949  1575.74  106.336   60.404   2.4601   59.480   2.0134 0.9240761 3.178954 
1 1 1   20   11    3 o   55.321   1.5568  1376.55   74.162  1310.68  119.013  1418.37   94.823   54.202   2.4728   56.441   1.8921 -2.239666 3.113653 
1 1 1   20   11    4 o   29.032   1.9024  365.831   44.924  402.775   83.897  350.980   53.193   29.999   3.1496   28.065   2.1345 1.934355 3.804764 
1 1 1   20   11    5 o   73.542   2.4570  2419.01  149.694  2443.38  264.948  2407.59  181.427   73.681   4.0497   73.402   2.7836 0.2789612 4.914073 
1 1 1   20   11    6 o   56.631   1.7188  1431.71   86.387  1382.17  122.408  1480.87  121.932   55.649   2.4772   57.613   2.3835 -1.963974 3.437689 
1 1 1   20   11    7 o  142.973   4.0225  9355.50  478.584  9394.40  584.354  9276.26  834.062  144.136   4.5658  141.810   6.6238 2.326141 8.044954 
1 1 1   20   11    8 o   49.607   2.0009  1072.47   82.782  1022.31   99.990  1181.78  147.598   47.865   2.3526   51.348   3.2372 -3.482872 4.001773 
1 1 1   20   11    9 o   38.588   2.9113  666.317   99.753   0.0000   0.0000  666.317   99.753  ?   ?    38.588   2.9113      ?      ? 
1 1 1   20   11   10 o   82.898   2.7175  3276.50  164.905  2765.53  337.040  3437.32  189.083   78.051   4.8631   87.744   2.4269 -9.693275 5.435067 
1 1 1   20   11   11 o   81.191   2.6195  3093.13  157.099  2734.55  321.304  3205.78  180.094   77.648   4.6602   84.734   2.3936 -7.085930 5.238956 
1 1 1   20   11   12 o   30.053   1.7421  402.280   46.490   0.0000   0.0000  402.280   46.490  ?   ?    30.053   1.7421      ?      ? 
1 1 1   20   11   13 o   74.885   2.5352  2625.32  140.364  2339.44  287.326  2714.93  160.866   71.801   4.5067   77.970   2.3235 -6.169708 5.070448 
1 1 1   20   11   14 o   88.828   3.2414  3544.24  255.663   0.0000   0.0000  3544.24  255.663  ?   ?    88.828   3.2414      ?      ? 
1 1 1   20   11   15 o   75.980   2.4294  2619.96  137.891  2559.41  285.139  2638.44  157.537   75.113   4.2752   76.846   2.3087 -1.732948 4.858759 
1 1 1   20   11   16 o   80.499   2.7436  3054.34  159.694  2706.23  336.213  3155.75  181.471   76.981   4.9186   84.016   2.4325 -7.034447 5.487270 
1 1 1   20   11   17 o   10.871   2.0591   71.512   17.202 -52.5521   66.503   80.408   17.808   8.3043   3.8383   13.438   1.4924 -5.133729 4.118242 
1 1 1   20   11   18 o   48.864   2.6231  1081.66  113.172  1236.57  162.773  936.704  157.458   52.303   3.5048   45.425   3.9038 6.878559 5.246265 
1 1 1   20   11   19 o   91.228   2.7246  3607.11  209.840  4334.31  370.244  3262.98  254.697   97.459   4.2784   84.997   3.3747 12.46243 5.449165 
1 1 1   20   11   20 o   25.997   2.7175  366.110   43.339  235.501   98.736  397.280   48.234   22.158   5.1210   29.835   1.8207 -7.677298 5.435055 
1 1 1   20   11   21 o   65.852   2.5366  2025.07  133.025  1829.72  244.196  2107.50  158.626   63.197   4.3517   68.507   2.6077 -5.309490 5.073164 
1 1 1   20   11   22 o   25.276   2.4168  286.651   54.241   0.0000   0.0000  286.651   54.241  ?   ?    25.276   2.4168      ?      ? 
1 1 1   20   11   23 o   65.545   2.8732  1991.33  165.146  1774.64  244.141  2174.13  224.230   62.023   4.4330   69.067   3.6563 -7.043419 5.746305 
1 1 1   20   11   24 o   40.411   2.4054  762.096   81.100  690.861  137.131  800.414  100.574   38.723   3.9882   42.100   2.6904 -3.376720 4.810870 
1 1 1   20   11   25 o   20.055   2.6107  187.393   30.877  190.392   85.123  186.939   33.134   19.687   4.8913   20.424   1.8270 -0.7373085 5.221357 
1 1 1   20   11   26 o   24.590   2.9325  336.751   48.965  201.938   99.689  379.617   56.214   20.135   5.4449   29.045   2.1797 -8.909592 5.864963 
1 1 1   20   11   27 o   11.325   3.0116   30.292   39.868   90.185   72.267   4.0884   47.801   14.115   4.8114   8.5351   3.6236 5.580407 6.023294 
1 1 1   20   11   28 o   25.911   2.8693  323.456   60.707  300.715  101.633  336.071   75.695   24.752   4.7974   27.070   3.1491 -2.317686 5.738623 
1 1 1   20   12    0 o   89.703   4.4404  3628.55  351.707   0.0000   0.0000  3628.55  351.707   89.703   4.4404   89.703   4.4404 -0.000000 0.000000 
1 1 1   20   12    1 o   64.253   1.8208  1848.16  103.605  1730.80  148.517  1959.41  144.601   62.245   2.6871   66.261   2.4577 -4.016613 3.641545 
1 1 1   20   12    2 o   39.337   1.3612  682.841   46.126  714.952   75.749  663.918   58.149   40.051   2.1300   38.622   1.6956 1.428196 2.722488 
1 1 1   20   12    3 o  112.743   2.4019  5685.25  235.668  5776.27  373.524  5625.05  303.759  113.382   3.7101  112.104   3.0516 1.277603 4.803871 
1 1 1   20   12    4 o   53.670   2.1571  1288.42   95.057  1292.06  170.758  1286.79  114.425   53.641   3.5851   53.699   2.3998 -0.5797195E-01 4.314106 
1 1 1   20   12    5 o   56.968   2.2233  1469.15  103.247  1413.99  185.866  1493.77  124.166   56.083   3.7324   57.852   2.4171 -1.769470 4.446684 
1 1 1   20   12    6 o   77.498   2.0221  2686.68  139.133  2648.62  196.940  2724.61  196.589   76.945   2.8825   78.050   2.8366 -1.105392 4.044151 
1 1 1   20   12    7 o   42.097   1.9542  775.394   68.241  746.359   82.169  839.940  122.511   40.903   2.2624   43.291   3.1871 -2.387341 3.908438 
1 1 1   20   12    8 o   16.362   1.8551  120.181   22.485  118.747   25.825  124.671   45.709   16.330   1.7811   16.394   3.2548 -0.6435966E-01 3.710233 
1 1 1   20   12    9 o   39.319   1.9503  723.537   53.990  638.792  118.003  745.974   60.718   37.704   3.5247   40.935   1.6705 -3.231041 3.900517 
1 1 1   20   12   10 o   31.713   1.3846  451.801   38.258  428.868   59.348  468.106   50.043   31.006   2.1557   32.420   1.7384 -1.414465 2.769261 
1 1 1   20   12   11 o  113.717   3.8391  5833.04  387.645   0.0000   0.0000  5833.04  387.645  ?   ?   113.717   3.8391      ?      ? 
1 1 1   20   12   12 o   23.094   2.2880  238.132   46.917   0.0000   0.0000  238.132   46.917  ?   ?    23.094   2.2880      ?      ? 
1 1 1   20   12   13 o  119.344   3.9048  6914.62  371.953  5600.39  655.875  7537.68  451.595  109.521   6.7443  129.167   3.9374 -19.64597 7.809531 
1 1 1   20   12   14 o   23.120   2.6481  288.743   37.643  185.600   87.631  312.081   41.684   19.777   4.9902   26.463   1.7740 -6.685856 5.296100 
1 1 1   20   12   15 o  105.109   3.7334  4985.83  348.439   0.0000   0.0000  4985.83  348.439  ?   ?   105.109   3.7334      ?      ? 
1 1 1   20   12   16 o   43.834   2.0906  889.677   63.372  819.865  143.287  906.653   70.658   42.571   3.7906   45.098   1.7645 -2.526352 4.181155 
1 1 1   20   12   17 o   63.615   2.2376  1808.21  106.140  1850.83  222.660  1795.68  120.741   63.846   3.9276   63.383   2.1454 0.4632607 4.475286 
1 1 1   20   12   18 o   35.370   2.2050  568.477   62.084  552.394  116.497  574.857   73.371   34.901   3.7592   35.839   2.3056 -0.9383202 4.409931 
1 1 1   20   12   19 o   29.723   2.0957  388.245   43.357  413.047  100.788  382.613   48.027   30.169   3.7624   29.278   1.8474 0.8905392 4.191489 
1 1 1   20   12   20 o   26.731   1.8627  336.714   42.003  250.714   64.677  399.437   55.235   23.575   3.0896   29.886   2.0814 -6.310932 3.725323 
1 1 1   20   12   21 o   90.668   2.7761  3699.36  223.494   0.0000   0.0000  3699.36  223.494  ?   ?    90.668   2.7761      ?      ? 
1 1 1   20   12   22 o   34.219   2.2573  518.962   61.334  555.664  118.295  505.468   71.728   34.885   3.8190   33.553   2.4076 1.331963 4.514529 
1 1 1   20   12   23 o   48.179   2.5882  1072.83  108.630  991.849  166.782  1132.50  143.160   46.427   4.0457   49.930   3.2291 -3.502354 5.176308 
1 1 1   20   12   24 o   19.323   2.6462  153.706   37.016  217.603   83.500  138.078   41.295   21.179   4.5738   17.467   2.6625 3.712126 5.292358 
1 1 1   20   12   25 o   36.783   2.3092  630.296   64.258  594.870  128.889  642.014   74.127   35.795   4.0552   37.771   2.2102 -1.976707 4.618380 
1 1 1   20   12   26 o   47.685   2.5951  1049.20  108.634  1068.31  167.118  1035.22  142.958   47.921   3.9274   47.449   3.3931 0.4725838 5.190179 
1 1 1   20   12   27 o   9.7455   2.5083   35.766   17.465   11.014   72.596   37.287   17.994   10.570   4.4752   8.9215   2.2668 1.648072 5.016594 
1 1 1   20   13    0 o   24.157   2.9071  271.079   59.967   0.0000   0.0000  271.079   59.967   24.157   2.9071   24.157   2.9071 -0.000000 0.000000 
1 1 1   20   13    1 o   87.060   2.6404  3379.17  194.830  3312.31  240.835  3505.80  331.435   85.982   3.1545   88.137   4.2350 -2.155304 5.280701 
1 1 1   20   13    2 o   71.922   1.9510  2312.81  124.588  2286.89  176.288  2338.68  176.099   71.516   2.7761   72.328   2.7420 -0.8115768 3.901944 
1 1 1   20   13    3 o  117.075   2.7353  6170.04  284.347  6219.76  402.246  6120.38  402.009  117.552   3.8537  116.597   3.8830 0.9550476 5.470665 
1 1 1   20   13    4 o   62.949   1.8420  1770.47  102.956  1791.82  145.794  1749.22  145.410   63.330   2.5927   62.568   2.6173 0.7610855 3.684050 
1 1 1   20   13    5 o   79.709   2.6855  2906.57  175.439  2732.27  310.591  2988.25  212.604   77.708   4.5013   81.710   2.9303 -4.002213 5.371063 
1 1 1   20   13    6 o   21.179   2.5397  236.625   39.192  145.277   73.092  273.487   46.431   17.592   4.6199   24.767   2.1113 -7.174414 5.079453 
1 1 1   20   13    7 o   61.897   2.2478  1759.99  116.026  1851.46  143.715  1588.77  196.623   64.377   2.5141   59.416   3.7269 4.961292 4.495596 
1 1 1   20   13    8 o   14.266   2.3549   94.487   23.791   86.911   57.541   96.049   26.129   13.854   4.2618   14.678   2.0048 -0.8238554 4.709822 
1 1 1   20   13    9 o   76.258   1.9087  2647.90  125.173  2400.49  198.447  2811.38  161.310   73.164   3.0547   79.352   2.2894 -6.187965 3.817352 
1 1 1   20   13   10 o   24.546   1.6397  264.236   33.486  282.838   59.623  255.665   40.472   25.143   2.6707   23.950   1.9031 1.192770 3.279372 
1 1 1   20   13   11 o   53.315   1.9515  1301.12   79.918  1214.96  157.012  1331.24   92.845   51.981   3.4018   54.648   1.9134 -2.667114 3.902946 
1 1 1   20   13   12 o   77.391   2.9150  2888.84  179.603  2276.54  316.245  3180.36  218.209   70.564   5.0473   84.219   2.9180 -13.65475 5.830034 
1 1 1   20   13   13 o  124.054   6.0358  7129.24  664.854  7129.24  664.854   0.0000   0.0000  124.054   6.0358  ?   ?       ?      ? 
1 1 1   20   13   14 o   67.974   2.2581  2040.58  115.354  2144.68  240.983  2009.63  131.384   68.865   3.9410   67.084   2.2057 1.780991 4.516228 
1 1 1   20   13   15 o   35.301   1.8234  565.836   56.013  514.277   85.947  603.903   73.851   33.848   2.8597   36.754   2.2629 -2.906368 3.646701 
1 1 1   20   13   16 o   63.369   2.1370  1794.85  120.244   0.0000   0.0000  1794.85  120.244  ?   ?    63.369   2.1370      ?      ? 
1 1 1   20   13   17 o   75.780   2.6451  2590.64  166.464  2641.21  293.582  2566.69  202.090   76.045   4.3478   75.515   3.0139 0.5307007 5.290282 
1 1 1   20   13   18 o   29.017   1.4801  361.280   37.001  439.098   62.148  318.548   46.053   31.327   2.2342   26.707   1.9420 4.619190 2.960232 
1 1 1   20   13   19 o   21.800   2.5870  232.719   30.440  202.601   88.729  236.737   32.407   20.556   4.9257   23.043   1.5838 -2.487350 5.174030 
1 1 1   20   13   20 o   81.974   2.9815  3029.61  217.016   0.0000   0.0000  3029.61  217.016  ?   ?    81.974   2.9815      ?      ? 
1 1 1   20   13   21 f   10.657   3.1733   52.109   32.266   0.0000   0.0000   52.109   32.266  ?   ?    10.657   3.1733      ?      ? 
1 1 1   20   13   22 o   35.384   2.2077  539.364   62.017  631.403  122.035  507.318   72.009   37.173   3.6972   33.595   2.4139 3.578018 4.415421 
1 1 1   20   13   23 o   59.933   2.6644  1661.29  141.083  1516.03  202.867  1797.36  196.336   57.254   3.9905   62.612   3.5315 -5.358761 5.328699 
1 1 1   20   13   24 o   39.212   2.1819  689.932   62.434  720.170  135.273  681.747   70.378   39.462   3.8605   38.962   2.0343 0.5001907 4.363733 
1 1 1   20   13   25 o   33.127   2.3819  514.657   58.428  483.057  120.490  524.372   66.809   32.135   4.2227   34.118   2.2053 -1.983398 4.763837 
1 1 1   20   13   26 o   23.806   3.0500  281.958   59.010  233.392   98.604  309.058   73.656   21.639   5.1972   25.973   3.1937 -4.334637 6.100040 
1 1 1   20   13   27 o   27.685   3.2044  352.089   78.774   0.0000   0.0000  352.089   78.774  ?   ?    27.685   3.2044      ?      ? 
1 1 1   20   14    0 o   17.739   3.0831  186.017   39.937  111.328   66.002  229.157   50.161   13.251   5.5726   22.227   2.6397 -0.000000 0.000000 
1 1 1   20   14    1 o   54.117   2.0921  1344.78   94.940  1423.76  118.472  1203.01  158.718   56.477   2.3624   51.757   3.4536 4.720028 4.184278 
1 1 1   20   14    2 o   40.718   1.8822  754.074   64.912  787.646   81.531  695.953  107.277   42.023   2.1850   39.413   3.0654 2.609657 3.764415 
1 1 1   20   14    3 o   45.828   1.4602  936.266   57.660  936.644   93.618  936.034   73.190   45.812   2.3014   45.844   1.7980 -0.3129959E-01 2.920467 
1 1 1   20   14    4 o   48.282   1.4781  1038.57   61.533  1043.40   99.835  1035.61   78.139   48.347   2.3256   48.217   1.8251 0.1309013 2.956208 
1 1 1   20   14    5 o   61.923   2.5952  1718.30  142.351  1844.11  210.338  1611.98  193.363   63.998   3.7014   59.848   3.6386 4.149239 5.190373 
1 1 1   20   14    6 o   48.731   2.0778  1051.96   81.976  1093.54  152.265  1034.99   97.276   49.313   3.4774   48.150   2.2752 1.162987 4.155604 
1 1 1   20   14    7 o   23.529   1.9558  250.052   30.872  244.421   73.749  251.248   33.993   23.303   3.5642   23.755   1.6116 -0.4523544 3.911589 
1 1 1   20   14    8 o   81.674   1.9735  3001.13  140.810  2902.25  217.705  3072.25  184.629   80.446   3.0477   82.903   2.5081 -2.456497 3.947074 
1 1 1   20   14    9 o   35.994   1.4576  583.855   45.592  546.518   70.976  610.083   59.488   34.985   2.2848   37.003   1.8105 -2.017994 2.915203 
1 1 1   20   14   10 o  110.631   3.1362  5706.70  264.251  5256.74  522.187  5861.59  306.376  106.960   5.4982  114.302   3.0187 -7.342148 6.272351 
1 1 1   20   14   11 o   24.658   1.4544  272.790   31.537  259.464   47.356  283.411   42.275   24.104   2.2126   25.212   1.8884 -1.107689 2.908841 
1 1 1   20   14   12 o   56.840   1.7842  1454.13   89.441  1287.61  128.294  1611.59  124.757   53.625   2.6944   60.056   2.3395 -6.430935 3.568335 
1 1 1   20   14   13 o   59.093   2.1700  1489.75  104.980  1773.58  196.775  1376.82  124.119   62.717   3.5334   55.468   2.5201 7.248837 4.340027 
1 1 1   20   14   14 o   56.840   2.0534  1371.42   87.238  1603.09  188.236  1308.05   98.449   59.560   3.5593   54.119   2.0487 5.440887 4.106761 
1 1 1   20   14   15 o   41.418   2.0652  771.763   58.777  770.444  136.764  772.062   65.096   41.230   3.7357   41.605   1.7621 -0.3746262 4.130410 
1 1 1   20   14   16 o   64.551   2.7927  1871.92  160.074   0.0000   0.0000  1871.92  160.074  ?   ?    64.551   2.7927      ?      ? 
1 1 1   20   14   17 f   46.909   2.5125  986.654  104.651   0.0000   0.0000  986.654  104.651  ?   ?    46.909   2.5125      ?      ? 
1 1 1   20   14   18 o   47.385   2.2019  1032.56   74.695  979.447  162.424  1046.81   84.117   46.368   3.9450   48.402   1.9572 -2.034161 4.403816 
1 1 1   20   14   19 o   57.040   2.4045  1541.71   98.121  1356.08  209.005  1594.19  111.129   54.386   4.3280   59.695   2.0966 -5.308769 4.809052 
1 1 1   20   14   20 o   49.283   3.3068  1101.02  144.708   0.0000   0.0000  1101.02  144.708  ?   ?    49.283   3.3068      ?      ? 
1 1 1   20   14   21 o   49.548   2.3191  1096.30   92.891  1159.45  173.390  1070.87  110.010   50.314   3.8811   48.783   2.5397 1.530575 4.638166 
1 1 1   20   14   22 o   11.056   2.7588   41.847   22.240   60.451   74.714   40.038   23.296   12.808   4.8250   9.3045   2.6763 3.503475 5.517580 
1 1 1   20   14   23 o   36.922   2.2756  618.175   63.723  632.055  130.069  613.792   73.097   36.920   3.9676   36.924   2.2295 -0.4142761E-02 4.551116 
1 1 1   20   14   24 o   38.880   2.3154  697.200   64.643  682.558  140.655  701.120   72.785   38.267   4.1395   39.492   2.0756 -1.225510 4.630713 
1 1 1   20   14   25 o   5.6204   1.8797 -30.1016   17.471 -34.9588   19.215  -6.9299   41.969   3.6963   1.8023   7.5445   3.2991 -3.848204 3.759307 
1 1 1   20   14   26 o   9.6870   2.7394   11.059   18.578   75.543   77.219   7.0966   19.140   13.494   4.9378   5.8800   2.3739 7.614056 5.478822 
1 1 1   20   15    0 o   26.232   2.3586  316.475   51.128  344.224   83.395  299.764   64.717   27.044   3.6621   25.421   2.9734 -0.000000 0.000000 
1 1 1   20   15    1 o   24.477   1.5390  267.362   33.449  265.964   47.285  268.761   47.324   24.413   2.1813   24.542   2.1717 -0.1285629 3.078021 
1 1 1   20   15    2 o   63.740   2.6387  1817.39  149.342  1817.39  149.342   0.0000   0.0000   63.740   2.6387  ?   ?       ?      ? 
1 1 1   20   15    3 o   40.199   1.8668  727.412   64.056  739.908   80.606  705.995  105.526   40.714   2.2297   39.684   2.9948 1.029789 3.733639 
1 1 1   20   15    4 o   12.906   1.9505   77.527   21.736   62.547   30.443   93.104   31.044   11.594   2.9500   14.219   2.5526 -2.625416 3.901065 
1 1 1   20   15    5 o   62.346   1.8669  1739.64  103.296  1768.26  144.459  1709.69  147.763   62.881   2.5873   61.812   2.6922 1.068588 3.733881 
1 1 1   20   15    6 o   51.789   2.6994  1244.76  120.290  944.010  176.233  1507.10  164.595   45.640   4.3486   57.938   3.1994 -12.29820 5.398771 
1 1 1   20   15    7 o  124.797   3.8799  7317.44  397.423  6671.75  693.367  7633.37  484.999  119.756   6.5205  129.837   4.2068 -10.08142 7.759793 
1 1 1   20   15    8 o   18.516   1.5802  153.977   25.810  143.265   37.883  163.258   35.261   17.904   2.3829   19.128   2.0761 -1.223696 3.160425 
1 1 1   20   15    9 o   37.587   1.8099  662.759   53.515  564.031   98.730  703.834   63.682   35.435   3.1378   39.739   1.8047 -4.303658 3.619829 
1 1 1   20   15   10 o   37.130   1.6549  619.405   46.253  609.597   94.945  622.457   52.963   36.872   2.8999   37.387   1.5954 -0.5151711 3.309803 
1 1 1   20   15   11 o   28.327   1.2620  361.864   31.232  329.957   47.379  386.384   41.533   27.198   1.9618   29.455   1.5880 -2.257584 2.523988 
1 1 1   20   15   12 o   23.806   1.4588  265.647   27.220  225.550   50.499  282.068   32.317   22.442   2.5341   25.170   1.4460 -2.727884 2.917631 
1 1 1   20   15   13 o   49.920   1.6945  1114.68   75.021  1135.01  109.209  1096.52  103.235   50.342   2.4431   49.498   2.3489 0.8448868 3.389068 
1 1 1   20   15   14 o   29.213   2.1075  363.717   43.356  418.190  101.095  351.440   47.994   30.370   3.7489   28.056   1.9265 2.313396 4.214913 
1 1 1   20   15   15 o   39.566   2.2719  707.461   72.183  702.413  134.264  709.513   85.607   39.334   3.8442   39.798   2.4225 -0.4642029 4.543827 
1 1 1   20   15   16 o   36.037   2.2571  584.814   64.930  588.875  122.379  583.223   76.600   35.996   3.8288   36.078   2.3911 -0.8200836E-01 4.514101 
1 1 1   20   15   17 o   28.313   1.9244  358.119   48.381   0.0000   0.0000  358.119   48.381  ?   ?    28.313   1.9244      ?      ? 
1 1 1   20   15   18 f   39.924   1.9716  663.745   52.275  801.447  132.883  638.534   56.859   42.020   3.5614   37.829   1.6928 4.191635 3.943250 
1 1 1   20   15   19 o   79.785   4.6247  2942.89  327.637   0.0000   0.0000  2942.89  327.637  ?   ?    79.785   4.6247      ?      ? 
1 1 1   20   15   20 o   78.383   4.6170  2850.20  321.341  2850.20  321.341   0.0000   0.0000   78.383   4.6170  ?   ?       ?      ? 
1 1 1   20   15   21 o   52.160   2.2880  1244.83   84.186  1230.71  188.235  1248.36   94.124   51.561   4.1114   52.758   2.0092 -1.196941 4.576094 
1 1 1   20   15   22 o   19.580   2.8319  255.947   34.026   69.564   96.078  282.677   36.384   14.022   5.4241   25.139   1.6300 -11.11635 5.663765 
1 1 1   20   15   23 o   30.348   2.3636  406.587   52.886  450.614  114.525  394.653   59.624   31.100   4.1472   29.597   2.2688 1.503029 4.727252 
1 1 1   20   15   24 o   16.133   3.3207  126.381   48.074  118.614   88.185  129.665   57.344   15.887   5.3155   16.379   3.9816 -0.4923658 6.641332 
1 1 1   20   15   25 o   45.474   2.6141  950.513  103.393  1002.41  165.271  917.141  132.531   46.307   4.0194   44.641   3.3435 1.666321 5.228281 
1 1 1   20   16    0 o   49.379   2.5212  1111.21  107.188  1082.91  166.874  1131.09  139.854   48.722   3.9155   50.037   3.1771 -0.000000 0.000000 
1 1 1   20   16    1 o   57.839   1.7759  1496.34   91.131  1424.04  128.681  1569.09  129.077   56.428   2.5683   59.251   2.4534 -2.823158 3.551788 
1 1 1   20   16    2 o   47.173   1.8636  994.237   76.529  988.465   98.805  1002.89  120.991   47.037   2.3657   47.308   2.8803 -0.2707825 3.727240 
1 1 1   20   16    3 f   31.914   1.8696  474.572   50.023  525.110   63.394  391.176   81.434   34.307   2.0810   29.521   3.1066 4.785446 3.739220 
1 1 1   20   16    4 o   88.820   2.9197  3585.72  212.601  3608.88  256.290  3534.60  380.694   89.620   3.2206   88.020   4.8709 1.599747 5.839359 
1 1 1   20   16    5 o   54.037   3.7888  1318.41  181.794  1318.41  181.794   0.0000   0.0000   54.037   3.7888  ?   ?       ?      ? 
1 1 1   20   16    6 o   65.214   2.3147  1928.81  111.939  1881.82  233.881  1942.77  127.489   64.465   4.0859   65.964   2.1766 -1.499329 4.629494 
1 1 1   20   16    7 o   35.549   2.1172  587.463   53.775  532.327  115.982  602.561   60.692   34.333   3.8044   36.765   1.8592 -2.431583 4.234381 
1 1 1   20   16    8 o   40.703   1.7851  744.978   58.582  731.737  108.069  750.488   69.713   40.381   3.0140   41.026   1.9137 -0.6445236 3.570199 
1 1 1   20   16    9 o   46.611   1.8656  987.967   69.097  938.569  129.398  1007.67   81.724   45.691   3.1894   47.531   1.9364 -1.839462 3.731190 
1 1 1   20   16   10 o   68.023   1.7970  2071.73  106.347  2075.15  168.135  2069.45  137.302   68.011   2.7842   68.035   2.2728 -0.2455139E-01 3.594039 
1 1 1   20   16   11 o   8.9998   1.7105   38.225   13.916   31.325   22.314   42.616   17.801   8.4212   2.6640   9.5785   2.1462 -1.157207 3.420946 
1 1 1   20   16   12 o   55.026   1.6664  1383.44   78.491  1240.02  125.416  1475.77  100.635   52.565   2.6870   57.487   1.9715 -4.921997 3.332715 
1 1 1   20   16   13 o   63.915   1.8938  1836.91  107.190  1777.98  155.882  1889.76  147.634   62.911   2.7905   64.919   2.5611 -2.007309 3.787643 
1 1 1   20   16   14 o   21.344   1.3691  205.772   25.518  163.697   36.180  247.421   35.997   19.134   2.1295   23.553   1.7212 -4.418325 2.738116 
1 1 1   20   16   15 o   49.956   2.3799  1145.91   95.724  1086.51  175.023  1171.27  114.340   48.816   4.0378   51.095   2.5202 -2.279392 4.759780 
1 1 1   20   16   16 o   63.571   2.5281  1912.68  115.323  1694.36  245.042  1974.79  130.703   60.725   4.5445   66.418   2.2162 -5.693321 5.056142 
1 1 1   20   16   17 o   33.598   2.6031  523.465   74.019  477.505  121.817  550.366   93.197   32.271   4.2512   34.924   3.0053 -2.652752 5.206195 
1 1 1   20   16   18 o   41.251   3.7150  775.875  136.076   0.0000   0.0000  775.875  136.076  ?   ?    41.251   3.7150      ?      ? 
1 1 1   20   16   19 o   36.113   2.3611  593.648   65.404  591.340  130.577  594.422   75.566   35.850   4.1020   36.376   2.3395 -0.5262184 4.722225 
1 1 1   20   16   20 o   15.663   1.9755  115.254   26.296  147.209   37.097   82.983   37.280   18.085   2.3101   13.240   3.2053 4.844933 3.950964 
1 1 1   20   16   21 o   30.120   2.7000  417.523   69.237  425.969  115.891  412.836   86.339   30.188   4.3234   30.053   3.2355 0.1355209 5.400055 
1 1 1   20   16   22 o   37.705   2.2867  627.405   65.190  694.641  136.270  607.451   74.235   38.692   3.9664   36.717   2.2769 1.974342 4.573480 
1 1 1   20   16   23 o   25.554   2.8453  323.405   47.855  285.084  108.379  332.686   53.335   23.941   5.2435   27.168   2.2109 -3.227261 5.690515 
1 1 1   20   16   24 o   23.723   3.0354  259.713   58.886  296.937  104.234  242.264   71.365   24.540   4.9542   22.906   3.5087 1.634151 6.070838 
1 1 1   20   17    0 o   9.1802   3.2334   53.907   29.357   44.475   65.800   56.251   32.802   8.8935   5.1408   9.4670   3.9233 -0.000000 0.000000 
1 1 1   20   17    1 o  116.113   2.7801  6096.65  286.527  5908.03  404.991  6285.68  405.430  114.282   3.9910  117.943   3.8713 -3.660538 5.560140 
1 1 1   20   17    2 o   73.958   2.0334  2453.24  133.419  2332.76  188.384  2574.50  188.982   72.119   2.9418   75.797   2.8079 -3.678833 4.066746 
1 1 1   20   17    3 o   73.012   2.8678  2389.64  185.918  2389.64  185.918   0.0000   0.0000   73.012   2.8678  ?   ?       ?      ? 
1 1 1   20   17    4 f   64.708   2.6681  1874.64  153.300  1874.64  153.300   0.0000   0.0000   64.708   2.6681  ?   ?       ?      ? 
1 1 1   20   17    5 f   39.233   2.1890  699.107   68.175  673.415  128.282  709.220   80.481   38.622   3.7406   39.844   2.2748 -1.222034 4.378019 
1 1 1   20   17    6 o   12.643   2.0925   75.615   22.983   82.897   30.384   65.878   35.135   13.376   2.6519   11.909   3.2375 1.466787 4.185019 
1 1 1   20   17    7 o  102.130   2.9791  4685.51  270.157   0.0000   0.0000  4685.51  270.157  ?   ?   102.130   2.9791      ?      ? 
1 1 1   20   17    8 o   23.676   1.5478  249.711   32.540   0.0000   0.0000  249.711   32.540  ?   ?    23.676   1.5478      ?      ? 
1 1 1   20   17    9 o   66.536   1.7902  1990.06  103.337  1954.93  163.876  2013.26  133.145   65.978   2.7972   67.094   2.2349 -1.115433 3.580408 
1 1 1   20   17   10 o   50.643   1.5741  1144.30   68.839  1159.58  111.453  1134.87   87.531   50.873   2.4673   50.414   1.9554 0.4597092 3.148147 
1 1 1   20   17   11 o   16.906   1.5765  127.963   23.540  129.004   31.771  126.696   35.051   16.989   2.1061   16.823   2.3465 0.1662502 3.153036 
1 1 1   20   17   12 o   28.662   1.5132  364.337   37.957  384.436   59.568  350.597   49.250   29.308   2.2890   28.017   1.9797 1.291187 3.026359 
1 1 1   20   17   13 o   28.378   1.4867  358.174   36.361  368.060   59.368  352.240   45.997   28.666   2.3324   28.089   1.8442 0.5765057 2.973415 
1 1 1   20   17   14 o   42.413   1.8478  811.324   68.876  834.791   91.902  781.252  104.034   43.154   2.3984   41.673   2.8115 1.481403 3.695517 
1 1 1   20   17   15 f   75.980   2.8059  2684.16  172.578  2501.71  310.762  2765.51  207.519   73.638   4.7527   78.322   2.9839 -4.684242 5.611778 
1 1 1   20   17   16 o   25.266   2.4125  262.400   46.406  344.886   99.701  239.588   52.431   27.443   4.0915   23.089   2.5574 4.354101 4.825060 
1 1 1   20   17   17 o   61.701   2.6621  1714.08  145.849   0.0000   0.0000  1714.08  145.849  ?   ?    61.701   2.6621      ?      ? 
1 1 1   20   17   18 o   78.921   4.5673  2895.46  320.063   0.0000   0.0000  2895.46  320.063  ?   ?    78.921   4.5673      ?      ? 
1 1 1   20   17   19 o   25.301   1.6114  286.174   36.202   0.0000   0.0000  286.174   36.202  ?   ?    25.301   1.6114      ?      ? 
1 1 1   20   17   20 o   52.406   2.3972  1252.52   97.553  1271.15  191.873  1246.02  113.288   52.269   4.1341   52.544   2.4282 -0.2747078 4.794496 
1 1 1   20   17   21 o   59.543   2.4994  1634.42  115.982  1622.64  225.423  1638.66  135.258   58.889   4.3110   60.196   2.5305 -1.307297 4.998816 
1 1 1   20   17   22 o   31.419   2.4360  446.590   55.874  468.512  120.892  440.635   63.008   31.584   4.3107   31.254   2.2704 0.3301373 4.872019 
1 1 1   20   17   23 o   26.396   2.8069  310.651   63.098  377.623  109.181  277.065   77.317   28.309   4.3435   24.483   3.5565 3.826202 5.613803 
1 1 1   20   18    0 o   32.698   2.4258  491.147   66.266  503.870  108.248  483.522   83.805   32.884   3.8447   32.513   2.9593 -0.000000 0.000000 
1 1 1   20   18    1 o   35.269   1.6125  558.468   50.148  482.143   70.795  635.335   71.046   32.824   2.4290   37.715   2.1215 -4.890751 3.225034 
1 1 1   20   18    2 o   48.301   2.3016  1072.94   88.769  1103.84  105.616  998.570  163.830   49.669   2.3948   46.933   3.9313 2.736027 4.603249 
1 1 1   20   18    3 o   32.624   2.2398  475.837   64.883  475.837   64.883   0.0000   0.0000   32.624   2.2398  ?   ?       ?      ? 
1 1 1   20   18    4 o   50.916   2.5393  1175.33  112.985  1153.47  175.119  1190.92  147.882   50.424   3.9112   51.409   3.2396 -0.9846001 5.078653 
1 1 1   20   18    5 o   17.955   2.0773  147.188   30.762  147.105   38.201  147.341   51.884   18.128   2.3732   17.782   3.4101 0.3465805 4.154629 
1 1 1   20   18    6 o   21.180   1.8507  205.755   33.883  176.387   51.912  227.552   44.723   19.805   2.9520   22.556   2.2329 -2.751373 3.701409 
1 1 1   20   18    7 f   43.338   2.0353  872.635   74.399  742.024  120.752  952.558   94.458   40.540   3.3545   46.136   2.3058 -5.595825 4.070539 
1 1 1   20   18    8 o   23.469   2.6085  275.819   39.725  220.083   90.022  289.296   44.268   21.486   4.8354   25.453   1.9587 -3.966608 5.217018 
1 1 1   20   18    9 o   44.024   1.5501  882.020   58.213  808.349   94.466  927.124   73.915   42.467   2.5052   45.581   1.8263 -3.114502 3.100174 
1 1 1   20   18   10 o   25.711   1.5387  291.108   34.646  322.530   54.652  269.995   44.799   26.843   2.2929   24.580   2.0526 2.263391 3.077428 
1 1 1   20   18   11 o   72.405   1.8497  2348.35  116.850  2381.59  183.670  2325.75  151.452   72.762   2.8428   72.048   2.3674 0.7137909 3.699490 
1 1 1   20   18   12 o   25.812   1.4736  303.529   31.567  281.794   54.462  314.525   38.738   25.068   2.4468   26.556   1.6428 -1.488585 2.947111 
1 1 1   20   18   13 o   44.898   2.4518  904.196   97.745  904.196   97.745   0.0000   0.0000   44.898   2.4518  ?   ?       ?      ? 
1 1 1   20   18   14 o   20.646   2.1979  202.964   36.954  223.299   46.791  169.253   60.244   22.313   2.3617   18.980   3.7076 3.332521 4.395859 
1 1 1   20   18   15 o   28.752   1.6865  371.147   43.040  383.744   60.999  358.658   60.737   29.243   2.3492   28.261   2.4203 0.9812355 3.372951 
1 1 1   20   18   16 o   30.512   2.3155  417.967   62.733   0.0000   0.0000  417.967   62.733  ?   ?    30.512   2.3155      ?      ? 
1 1 1   20   18   17 o   16.734   2.3014  125.919   34.196   0.0000   0.0000  125.919   34.196  ?   ?    16.734   2.3014      ?      ? 
1 1 1   20   18   18 o   44.843   2.2744  878.709   80.135  1006.04  159.392  835.636   92.703   46.653   3.8477   43.034   2.4260 3.618980 4.548713 
1 1 1   20   18   19 o   8.1966   2.4936   14.006   14.827 -11.6191   77.976   14.967   15.103   10.205   4.4787   6.1886   2.1940 4.016072 4.987242 
1 1 1   20   18   20 f   10.807   1.6158   52.255   15.505   0.0000   0.0000   52.255   15.505  ?   ?    10.807   1.6158      ?      ? 
1 1 1   20   18   21 f   60.842   2.4486  1662.92  117.690  1798.74  228.855  1614.09  137.226   62.008   4.1565   59.677   2.5897 2.330921 4.897251 
1 1 1   20   18   22 o   14.673   3.2288  107.876   47.887   47.708   88.505  132.781   56.942   12.778   5.1238   16.567   3.9301 -3.788658 6.457506 
1 1 1   20   19    0 o   46.764   2.4763  993.210  100.117  1012.20  155.275  979.697  130.979   47.057   3.7719   46.470   3.2094 -0.000000 0.000000 
1 1 1   20   19    1 o   30.255   2.1072  408.342   50.896  403.858   59.912  419.967   96.471   30.046   2.2457   30.464   3.5663 -0.4183540 4.214441 
1 1 1   20   19    2 o   49.548   2.4666  1100.02  108.522  1100.02  108.522   0.0000   0.0000   49.548   2.4666  ?   ?       ?      ? 
1 1 1   20   19    3 o   37.790   2.1809  646.929   65.811  634.422  123.175  651.926   77.855   37.413   3.7078   38.167   2.2973 -0.7538033 4.361764 
1 1 1   20   19    4 o   13.743   1.9709   84.714   23.580   65.959   31.324  109.240   35.821   11.879   2.9759   15.607   2.5849 -3.727520 3.941747 
1 1 1   20   19    5 o   63.593   2.5692  1832.77  144.708  1671.69  203.189  1998.55  206.139   60.708   3.7693   66.478   3.4922 -5.770039 5.138402 
1 1 1   20   19    6 o   33.889   1.8068  499.422   53.540  622.763   84.750  417.504   69.068   37.265   2.5612   30.514   2.5492 6.751657 3.613623 
1 1 1   20   19    7 o   60.724   2.5667  1735.23  124.026  1828.77  148.398  1518.52  225.880   63.838   2.6179   57.610   4.4157 6.228661 5.133417 
1 1 1   20   19    8 o   37.427   2.1618  580.792   65.259  755.503  127.535  518.821   75.956   40.843   3.5166   34.010   2.5152 6.832829 4.323513 
1 1 1   20   19    9 o   16.735   2.8340  136.953   33.204  109.814   84.017  141.977   36.147   15.666   5.1865   17.805   2.2863 -2.139402 5.668067 
1 1 1   20   19   10 o   51.343   1.6557  1188.80   73.637  1145.04  116.642  1217.80   94.951   50.497   2.6014   52.189   2.0490 -1.691547 3.311395 
1 1 1   20   19   11 o   63.005   1.9248  1785.12  107.681  1800.40  152.050  1769.76  152.519   63.281   2.7060   62.730   2.7382 0.5502777 3.849701 
1 1 1   20   19   12 o   9.2780   2.5282   28.417   24.458   31.887   26.756   10.778   60.319   8.6889   2.9278   9.8670   4.1225 -1.178061 5.056345 
1 1 1   20   19   13 o   15.872   1.7775  109.320   24.061  100.159   29.610  127.124   41.280   14.948   2.2309   16.797   2.7678 -1.849041 3.554909 
1 1 1   20   19   14 o   26.534   1.4976  312.362   34.347  328.751   55.948  302.450   43.511   27.062   2.3283   26.006   1.8842 1.055851 2.995228 
1 1 1   20   19   15 o   24.264   1.8153  275.516   35.669  239.177   62.990  292.668   43.276   22.959   3.0898   25.568   1.9062 -2.609053 3.630510 
1 1 1   20   19   16 o   31.943   1.7940  467.241   46.101  444.950   84.532  476.678   55.000   31.275   3.0439   32.611   1.8994 -1.335835 3.587909 
1 1 1   20   19   17 o   35.585   2.3244  553.355   63.027  631.718  131.190  529.841   71.863   36.894   4.0046   34.277   2.3611 2.617355 4.648846 
1 1 1   20   19   18 o   26.710   2.6215  327.745   42.334  340.585  110.523  325.537   45.829   26.480   4.8805   26.940   1.9158 -0.4601154 5.243034 
1 1 1   20   19   19 o   34.334   2.5685  587.441   57.895  478.525  133.860  612.502   64.211   31.744   4.7491   36.925   1.9584 -5.181168 5.137007 
1 1 1   20   19   20 o   20.213   3.8837  195.483   67.170   0.0000   0.0000  195.483   67.170  ?   ?    20.213   3.8837      ?      ? 
1 1 1   20   19   21 o   54.289   2.8618  1398.10  134.721  1277.77  208.404  1484.48  176.575   51.906   4.5217   56.672   3.5090 -4.765591 5.723513 
1 1 1   20   20    0 o   11.001   5.0939   79.748   54.970   79.748   54.970   0.0000   0.0000   11.001   5.0939   11.001   5.0939 -0.000000 0.000000 
1 1 1   20   20    1 o   17.536   2.4043  137.785   37.436  137.785   37.436   0.0000   0.0000   17.536   2.4043  ?   ?       ?      ? 
1 1 1   20   20    2 o   37.838   2.1832  645.300   66.360  645.638  123.609  645.163   78.656   37.723   3.6903   37.954   2.3339 -0.2315140 4.366431 
1 1 1   20   20    3 o   30.466   1.6220  415.612   43.694  366.687   60.886  467.562   62.741   28.605   2.3971   32.326   2.1858 -3.721161 3.244022 
1 1 1   20   20    4 o   35.801   1.8717  573.700   58.229  584.974   92.766  566.369   74.801   36.050   2.8980   35.553   2.3695 0.4972954 3.743386 
1 1 1   20   20    5 o   61.843   2.5380  1734.25  139.298  1660.33  195.644  1810.25  198.379   60.487   3.6427   63.199   3.5351 -2.711594 5.076015 
1 1 1   20   20    6 o   13.962   2.2500   84.822   25.962   71.337   31.391  114.015   46.186   12.345   2.9110   15.578   3.4316 -3.232944 4.500019 
1 1 1   20   20    7 o   13.595   2.1848   85.582   25.457   80.523   33.091   92.917   39.846   13.122   2.9157   14.067   3.2546 -0.9451571 4.369664 
1 1 1   20   20    8 o   36.450   1.7018  595.903   55.069  603.930   77.450  587.696   78.318   36.703   2.3765   36.198   2.4367 0.5056343 3.403645 
1 1 1   20   20    9 o   46.968   2.3168  987.515   86.919  1023.64  164.769  973.588  102.312   47.365   3.9177   46.572   2.4741 0.7930565 4.633570 
1 1 1   20   20   10 o   20.918   2.8546  200.464   43.583  210.466   92.709  197.627   49.379   20.876   5.0551   20.959   2.6533 -0.8236885E-01 5.709161 
1 1 1   20   20   11 o   42.143   2.3328  830.638   78.683  868.248   94.253  744.164  142.919   43.971   2.4140   40.314   3.9926 3.657520 4.665621 
1 1 1   20   20   12 o   52.570   1.6234  1242.27   73.370  1232.59  119.477  1248.14   92.964   52.333   2.5711   52.807   1.9826 -0.4738770 3.246739 
1 1 1   20   20   13 o   32.996   1.4348  471.495   40.347  545.986   69.298  433.293   49.626   34.867   2.2383   31.125   1.7956 3.742647 2.869544 
1 1 1   20   20   14 o   12.763   2.1479   76.933   23.612   75.952   37.616   77.570   30.332   12.668   3.3082   12.858   2.7405 -0.1897812 4.295872 
1 1 1   20   20   15 o   21.077   2.2261  218.378   37.923  152.068   58.461  266.552   49.829   17.834   3.8075   24.321   2.3074 -6.486576 4.452136 
1 1 1   20   20   16 o   28.045   1.6713  353.494   41.551  376.665   60.859  333.262   56.868   28.902   2.3714   27.189   2.3556 1.713343 3.342510 
1 1 1   20   20   17 o   60.299   2.3276  1622.45  100.618  1742.55  224.598  1592.30  112.543   61.111   4.1390   59.487   2.1306 1.624451 4.655231 
1 1 1   20   20   18 o   35.735   2.3017  572.251   57.066  607.622  132.551  564.203   63.225   36.044   4.1415   35.426   2.0099 0.6180687 4.603498 
1 1 1   20   20   19 f   14.261   1.9576  100.890   21.620   79.293   40.323  109.603   25.613   12.896   3.4528   15.627   1.8458 -2.731695 3.915172 
1 1 1   20   20   20 o   60.491   2.8411  1700.08  151.420  1818.36  231.650  1611.83  200.082   62.172   4.1961   58.811   3.8315 3.361694 5.682257 
1 1 1   20   21    1 o   25.224   2.3258  287.713   45.363  287.697   89.666  287.719   52.590   25.109   4.0217   25.338   2.3374 -0.2287979 4.651587 
1 1 1   20   21    2 o   32.667   1.6256  477.948   47.114  451.987   66.005  504.916   67.271   31.757   2.3407   33.576   2.2564 -1.819103 3.251174 
1 1 1   20   21    3 o   26.181   1.7210  316.031   36.319  286.398   65.540  329.164   43.631   25.211   2.9278   27.151   1.8098 -1.940649 3.441976 
1 1 1   20   21    4 o   31.741   1.8806  457.212   51.500  433.572   82.064  472.571   66.147   31.007   2.9806   32.474   2.2940 -1.467339 3.761169 
1 1 1   20   21    5 o   6.5023   1.8563   4.5774   16.697  -5.4206   21.542   19.619   26.424   5.3603   2.3533   7.6443   2.8714 -2.283978 3.712579 
1 1 1   20   21    6 o   42.215   1.8036  795.077   67.275  745.369   89.882  858.400  101.447   40.739   2.4847   43.692   2.6149 -2.953056 3.607141 
1 1 1   20   21    7 o   32.143   1.9686  471.212   54.068  488.007   68.518  443.496   88.021   32.980   2.3397   31.305   3.1666 1.675674 3.937212 
1 1 1   20   21    8 o   56.599   1.8211  1440.04   91.498  1482.49  131.145  1399.78  127.718   57.412   2.5726   55.786   2.5784 1.626122 3.642261 
1 1 1   20   21    9 o   16.381   2.0189  125.357   28.202  145.818   38.740  102.288   41.135   18.015   2.4218   14.746   3.2308 3.268835 4.037730 
1 1 1   20   21   10 o   74.079   2.6664  2483.51  162.448  2591.98  293.017  2435.39  195.190   74.817   4.4107   73.340   2.9973 1.477661 5.332729 
1 1 1   20   21   11 o   32.556   1.5299  473.107   43.495  491.214   68.529  460.893   56.284   33.045   2.3356   32.068   1.9766 0.9766312 3.059722 
1 1 1   20   21   12 o   48.422   1.5822  1032.91   66.281  1151.08  108.843  963.261   83.561   50.521   2.4263   46.324   2.0315 4.197334 3.164484 
1 1 1   20   21   13 o   50.787   1.9421  1157.29   78.877  1198.21  149.166  1141.41   92.932   51.177   3.2825   50.398   2.0767 0.7789421 3.884288 
1 1 1   20   21   14 o   29.129   1.7178  372.118   41.703  414.198   74.556  352.958   50.309   30.221   2.7783   28.037   2.0208 2.184376 3.435537 
1 1 1   20   21   15 o   40.053   1.6914  722.338   60.079  768.628   87.454  680.968   82.675   41.266   2.3867   38.839   2.3973 2.427193 3.382813 
1 1 1   20   21   16 o   15.030   2.1680  106.769   27.948  109.311   39.159  104.131   39.900   15.231   3.0021   14.829   3.1287 0.4028893 4.336076 
1 1 1   20   21   17 o   41.534   2.3611  801.504   67.606  777.421  154.605  807.198   75.174   40.693   4.2788   42.375   1.9979 -1.682301 4.722286 
1 1 1   20   21   18 o   38.257   1.8452  664.000   58.592  665.947  102.995  663.068   71.243   38.147   3.0407   38.368   2.0912 -0.2204323 3.690357 
1 1 1   20   22    1 o   9.5249   3.1199   39.552   30.432   0.0000   0.0000   39.552   30.432  ?   ?    9.5249   3.1199      ?      ? 
1 1 1   20   22    2 f   55.335   2.6296  1378.02  129.204   0.0000   0.0000  1378.02  129.204  ?   ?    55.335   2.6296      ?      ? 
1 1 1   20   22    3 o   26.208   1.8608  307.661   42.522  317.022   67.207  301.413   54.909   26.507   2.8554   25.909   2.3868 0.5981827 3.721581 
1 1 1   20   22    4 o   32.220   1.6445  466.845   46.959  490.637   65.661  441.936   67.186   33.076   2.2357   31.365   2.4124 1.710339 3.289072 
1 1 1   20   22    5 o   38.744   1.7040  674.519   58.620  677.524   82.723  671.487   83.082   38.833   2.3991   38.655   2.4206 0.1775131 3.408029 
1 1 1   20   22    6 o   10.315   1.8594   39.683   15.798   77.654   31.572   27.001   18.246   12.869   2.8392   7.7614   2.4019 5.107215 3.718885 
1 1 1   20   22    7 o   26.770   2.0034  329.317   45.828  345.500   58.332  303.220   74.075   27.717   2.3702   25.823   3.2305 1.893076 4.006755 
1 1 1   20   22    8 o   48.145   3.2411  1055.90  138.558  1055.90  138.558   0.0000   0.0000   48.145   3.2411  ?   ?       ?      ? 
1 1 1   20   22    9 o   31.638   2.2388  452.932   57.011  448.293   67.541  464.430  106.329   31.532   2.4123   31.745   3.7722 -0.2129478 4.477568 
1 1 1   20   22   10 o   50.710   1.7950  1162.15   80.815  1183.62  115.001  1141.20  113.591   51.175   2.5308   50.244   2.5461 0.9307785 3.589901 
1 1 1   20   22   11 o   30.780   2.4100  432.807   49.414  436.329  119.253  432.077   54.295   30.533   4.3986   31.028   1.9707 -0.4951553 4.819916 
1 1 1   20   22   12 o   19.438   1.9197  172.240   31.276  167.995   53.569  174.436   38.524   19.188   3.1440   19.688   2.2036 -0.4997692 3.839391 
1 1 1   20   22   13 o   45.914   1.4499  936.986   58.311  1011.01   91.575  886.504   75.624   47.386   2.1764   44.442   1.9163 2.944050 2.899833 
1 1 1   20   22   14 o   19.878   1.2267  175.668   20.458  181.367   35.521  172.839   25.025   20.088   1.9914   19.668   1.4329 0.4199657 2.453377 
1 1 1   20   22   15 o   43.986   1.5602  872.042   60.934  886.946   86.502  857.362   85.848   44.362   2.1960   43.610   2.2170 0.7523727 3.120442 
1 1 1   20   22   16 f   24.042   1.5941  257.472   33.469  242.986   43.076  279.537   53.164   23.228   2.0885   24.856   2.4088 -1.627701 3.188148 
1 1 1   20   23    0 o   22.039   3.1088  252.947   50.730  210.184   80.921  280.635   65.114   19.658   5.3626   24.420   3.1465 -0.000000 0.000000 
1 1 1   20   23    1 o   50.325   2.5291  1150.96  111.929  1096.07  147.026  1226.63  172.619   48.993   3.3797   51.657   3.7633 -2.664207 5.058141 
1 1 1   20   23    2 o   6.4779   2.7627   0.1775   28.016   0.0000   0.0000   0.1775   28.016  ?   ?    6.4779   2.7627      ?      ? 
1 1 1   20   23    3 o   29.845   2.3672  426.853   55.145  362.608  102.447  453.062   65.433   27.967   4.1254   31.723   2.3229 -3.756058 4.734421 
1 1 1   20   23    4 o   31.740   1.5438  445.769   42.996  408.941   55.860  499.309   67.351   30.175   2.0848   33.306   2.2774 -3.130833 3.087564 
1 1 1   20   23    5 o   52.526   1.8542  1248.59   86.333  1340.84  122.843  1158.56  121.357   54.474   2.5397   50.578   2.7022 3.896244 3.708350 
1 1 1   20   23    6 o   18.638   1.8962  157.539   31.342  164.273   43.940  150.564   44.718   19.056   2.5969   18.221   2.7639 0.8349056 3.792495 
1 1 1   20   23    7 o   38.319   2.4799  704.605   73.332  740.997   86.270  609.825  139.224   40.526   2.3974   36.113   4.3418 4.413357 4.959717 
1 1 1   20   23    8 o   24.493   2.5427  271.143   55.300  271.143   55.300   0.0000   0.0000   24.493   2.5427  ?   ?       ?      ? 
1 1 1   20   23    9 o   63.841   2.3751  1867.09  128.887  1868.06  160.816  1865.35  215.510   64.152   2.8231   63.530   3.8203 0.6218452 4.750269 
1 1 1   20   23   10 o   25.749   1.6013  296.787   36.094  287.269   46.918  310.586   56.493   25.275   2.0906   26.223   2.4262 -0.9480572 3.202650 
1 1 1   20   23   11 o   46.322   2.4490  970.342  100.730   0.0000   0.0000  970.342  100.730  ?   ?    46.322   2.4490      ?      ? 
1 1 1   20   23   12 o   11.654   3.1152   50.383   39.751   36.477   83.281   54.485   45.237   12.129   4.9321   11.180   3.8067 0.9488974 6.230333 
1 1 1   20   23   13 o   20.995   1.8676  200.275   34.633  202.647   46.819  197.409   51.466   21.158   2.4921   20.833   2.7822 0.3245411 3.735125 
1 1 1   20   23   14 o   63.005   1.9240  1804.08  107.571  1851.51  155.529  1760.58  148.941   63.784   2.7461   62.226   2.6956 1.558167 3.848007 
1 1 1   20   24    0 o   39.125   3.2177  702.801  110.048   0.0000   0.0000  702.801  110.048   39.125   3.2177   39.125   3.2177 -0.000000 0.000000 
1 1 1   20   24    1 o   45.191   1.7564  922.342   70.466  942.470   99.723  902.270   99.585   45.692   2.4579   44.691   2.5095 1.000740 3.512703 
1 1 1   20   24    2 f   36.045   2.1557  574.335   63.003  550.167   74.468  635.199  118.175   34.923   2.4014   37.168   3.5808 -2.244530 4.311481 
1 1 1   20   24    3 o   51.700   2.5526  1208.27  117.180   0.0000   0.0000  1208.27  117.180  ?   ?    51.700   2.5526      ?      ? 
1 1 1   20   24    4 o   33.806   2.5191  543.843   64.782  487.902  126.920  563.553   75.335   32.270   4.4294   35.342   2.4006 -3.072037 5.038111 
1 1 1   20   24    5 o   26.576   1.7642  319.178   41.628  314.453   58.716  323.955   59.028   26.376   2.5070   26.776   2.4827 -0.4001579 3.528335 
1 1 1   20   24    6 o   39.629   2.1518  673.435   70.599  605.267   83.967  837.859  130.408   36.561   2.5865   42.697   3.4397 -6.135899 4.303670 
1 1 1   20   24    7 o   24.192   2.1462  229.857   38.835  202.357   43.339  341.906   87.483   21.177   2.3048   27.208   3.6211 -6.030893 4.292379 
1 1 1   20   24    8 o   69.132   2.0620  2177.99  126.572  2189.71  180.059  2166.55  177.959   69.310   2.9257   68.954   2.9065 0.3557358 4.124045 
1 1 1   20   24    9 o   24.735   1.9432  281.182   37.823  285.107   44.447  270.878   72.012   25.187   1.9874   24.283   3.3398 0.9038200 3.886355 
1 1 1   20   24   10 f   13.872   2.6660   90.699   33.574   78.397   44.589  106.803   51.017   12.852   3.7043   14.891   3.8351 -2.039361 5.331984 
1 1 1   20   24   11 o   41.589   1.6650  784.073   60.957  763.908   91.756  800.004   81.555   41.056   2.5169   42.122   2.1805 -1.065872 3.330094 
1 1 1   20   24   12 o   44.565   2.2914  912.091   65.873  913.496  164.947  911.824   71.851   44.057   4.2164   45.074   1.7952 -1.017307 4.582716 
1 1 1   20   25    0 o   43.705   2.3280  875.421   89.090  829.628  123.954  924.354  128.134   42.487   3.3328   44.922   3.2514 -0.000000 0.000000 
1 1 1   20   25    1 o   39.802   1.9789  708.339   67.912  671.938   85.393  770.983  112.023   38.531   2.4959   41.073   3.0716 -2.541645 3.957795 
1 1 1   20   25    2 o   37.510   1.7435  637.670   57.881  578.781   81.778  696.785   81.935   35.739   2.5770   39.280   2.3491 -3.541622 3.487010 
1 1 1   20   25    3 o   28.345   2.3254  352.354   52.757  332.232   61.635  407.499  102.036   27.080   2.5633   29.611   3.8808 -2.530479 4.650883 
1 1 1   20   25    4 o   9.8011   3.3689   40.836   35.443   0.0000   0.0000   40.836   35.443  ?   ?    9.8011   3.3689      ?      ? 
1 1 1   20   25    5 o   25.918   2.7224  341.118   53.480  380.479   64.738  256.531   94.904   28.988   2.5151   22.848   4.8291 6.139956 5.444792 
1 1 1   20   25    6 o   36.171   1.7418  591.727   55.888  628.673   80.073  556.632   78.042   37.284   2.4187   35.059   2.5070 2.225037 3.483505 
1 1 1   20   25    7 o   29.008   1.7565  382.472   44.860  443.493   63.948  323.343   62.948   31.336   2.2982   26.681   2.6571 4.655516 3.513099 
1 1 1   20   25    8 f   22.547   1.7844  225.302   32.955  244.175   60.476  217.331   39.304   23.118   2.9461   21.976   2.0142 1.141981 3.568768 
1 1 1   20   25    9 o   23.055   2.0826  247.200   41.311  223.125   65.161  263.379   53.419   22.007   3.3346   24.103   2.4959 -2.096121 4.165221 
1 1 1   20   26    0 o   9.8990   2.5660   65.319   24.325   83.265   29.838   29.757   42.004   12.653   3.0638   7.1445   4.1171 -0.000000 0.000000 
1 1 1   20   26    1 f   22.160   1.8665  223.298   36.680  210.139   51.804  236.526   51.942   21.490   2.7149   22.830   2.5623 -1.339664 3.733089 
1 1 1   20   26    2 o   6.0918   1.9366 -15.1935   21.560 -21.8489   27.997  -5.4947   33.798   5.3946   2.4924   6.7889   2.9648 -1.394266 3.873279 
1 1 1   20   26    3 o   22.835   2.0804  233.784   41.400  216.244   52.904  261.494   66.497   21.795   2.7337   23.874   3.1368 -2.078894 4.160821 
1 1 1   21    0    1 o  261.408   7.9425 30954.72  1839.73 30954.72  1839.73   0.0000   0.0000  261.408   7.9425  261.408   7.9425 -0.000000 0.000000 
1 1 1   21    0    2 o   11.421   4.1580   77.303   38.806   77.303   38.806   0.0000   0.0000   11.421   4.1580   11.421   4.1580 -0.000000 0.000000 
1 1 1   21    0    3 o   16.496   3.6268  137.283   46.490  137.283   46.490   0.0000   0.0000   16.496   3.6268   16.496   3.6268 -0.000000 0.000000 
1 1 1   21    0    4 o  155.208   6.9440 10910.20  952.639 10910.20  952.639   0.0000   0.0000  155.208   6.9440  155.208   6.9440 -0.000000 0.000000 
1 1 1   21    0    5 o   30.176   2.0270  410.240   53.751  410.240   53.751   0.0000   0.0000   30.176   2.0270   30.176   2.0270 -0.000000 0.000000 
1 1 1   21    0    6 o   41.720   2.1189  779.883   78.032  779.883   78.032   0.0000   0.0000   41.720   2.1189   41.720   2.1189 -0.000000 0.000000 
1 1 1   21    0    7 o   63.960   2.5139  1828.66  142.268  1828.66  142.268   0.0000   0.0000   63.960   2.5139   63.960   2.5139 -0.000000 0.000000 
1 1 1   21    0    8 o   15.325   3.8335  122.337   45.128  122.337   45.128   0.0000   0.0000   15.325   3.8335   15.325   3.8335 -0.000000 0.000000 
1 1 1   21    0    9 o   67.004   2.5835  2007.27  153.188  2007.27  153.188   0.0000   0.0000   67.004   2.5835   67.004   2.5835 -0.000000 0.000000 
1 1 1   21    0   10 o  131.231   4.2022  7724.62  488.525  7724.62  488.525   0.0000   0.0000  131.231   4.2022  131.231   4.2022 -0.000000 0.000000 
1 1 1   21    0   11 o  123.547   4.0001  6845.08  437.784  6845.08  437.784   0.0000   0.0000  123.547   4.0001  123.547   4.0001 -0.000000 0.000000 
1 1 1   21    0   12 o   55.120   3.3620  1370.68  163.142  1370.68  163.142   0.0000   0.0000   55.120   3.3620   55.120   3.3620 -0.000000 0.000000 
1 1 1   21    0   13 o   21.834   2.4704  223.374   43.649  194.191   56.827  265.366   68.167   20.002   3.5271   23.667   3.4600 -0.000000 0.000000 
1 1 1   21    0   14 o   7.3687   2.0031   38.218   12.233   41.988   12.670 -13.5443   46.950   9.2858   1.7068   5.4517   3.6245 -0.000000 0.000000 
1 1 1   21    0   15 o   49.704   2.3872  1120.65  103.093  929.913  143.374  1324.83  148.343   45.182   3.6275   54.225   3.1042 -0.000000 0.000000 
1 1 1   21    0   16 o   66.150   2.2764  1952.14  125.210  1922.69  152.756  2012.45  218.579   65.527   2.6351   66.773   3.7128 -0.000000 0.000000 
1 1 1   21    0   17 o   85.277   2.7288  3211.31  190.623  3108.15  228.387  3448.22  346.096   83.269   3.0986   87.285   4.4927 -0.000000 0.000000 
1 1 1   21    0   18 o  144.295   4.0768  9529.41  487.922  9650.13  597.471  9287.72  845.414  146.300   4.6096  142.290   6.7255 -0.000000 0.000000 
1 1 1   21    0   19 o   32.318   1.9881  496.512   46.977  516.410   54.410  438.243   93.110   33.925   1.8182   30.711   3.5361 -0.000000 0.000000 
1 1 1   21    0   20 o   55.733   2.4391  1392.90  120.180  1392.90  120.180   0.0000   0.0000   55.733   2.4391   55.733   2.4391 -0.000000 0.000000 
1 1 1   21    0   21 o   45.462   2.0040  919.899   75.230  894.542   91.255  973.685  132.908   44.618   2.3176   46.305   3.2699 -0.000000 0.000000 
1 1 1   21    0   22 o   28.470   1.9742  376.531   45.441  385.194   55.862  359.587   78.127   29.158   2.1859   27.782   3.2882 -0.000000 0.000000 
1 1 1   21    0   23 o   50.965   2.4554  1181.35  108.725  978.455  150.604  1402.19  157.125   46.241   3.7235   55.688   3.2018 -0.000000 0.000000 
1 1 1   21    0   24 o   8.9577   3.1997   47.120   29.795   35.453   35.805   73.391   53.729   7.4131   3.9695   10.502   5.0195 -0.000000 0.000000 
1 1 1   21    0   25 o   26.655   2.5830  337.066   57.686  354.143   81.128  319.602   82.042   27.449   3.4811   25.860   3.8171 -0.000000 0.000000 
1 1 1   21    0   26 o   40.557   2.2973  774.597   78.281  661.521  122.597  852.436  101.717   37.733   3.7436   43.381   2.6637 -0.000000 0.000000 
1 1 1   21    0   27 o   20.495   1.6734  195.413   29.315  183.678   41.505  207.095   41.411   19.821   2.4604   21.170   2.2687 -0.000000 0.000000 
1 1 1   21    0   28 o   28.701   2.0716  360.705   48.325  325.046   57.910  442.485   87.699   26.589   2.5039   30.812   3.3010 -0.000000 0.000000 
1 1 1   21    0   29 o   46.038   2.4143  957.345   98.075  957.345   98.075   0.0000   0.0000   46.038   2.4143   46.038   2.4143 -0.000000 0.000000 
1 1 1   21    1    0 o  196.807   6.0341 17419.04  1052.24 17419.04  1052.24   0.0000   0.0000  196.807   6.0341  196.807   6.0341 -0.000000 0.000000 
1 1 1   21    1    1 o   45.256   1.4900  910.096   59.770  837.090   82.890  989.171   86.267   43.366   2.1526   47.146   2.0607 -3.780098 2.979997 
1 1 1   21    1    2 o   54.720   2.0509  1363.97   93.036  1419.45  114.181  1254.38  160.482   56.461   2.2775   52.980   3.4114 3.480713 4.101779 
1 1 1   21    1    3 o   98.069   4.7013  4324.19  409.388  4324.19  409.388   0.0000   0.0000   98.069   4.7013  ?   ?       ?      ? 
1 1 1   21    1    4 o   94.113   3.2220  3981.53  269.206  3904.75  381.178  4057.93  380.255   93.196   4.6062   95.031   4.5063 -1.835823 6.443949 
1 1 1   21    1    5 o   33.698   1.5955  480.747   44.105  571.141   82.383  444.428   52.219   35.791   2.5922   31.605   1.8608 4.186785 3.190937 
1 1 1   21    1    6 o  102.038   3.4082  4658.58  308.795   0.0000   0.0000  4658.58  308.795  ?   ?   102.038   3.4082      ?      ? 
1 1 1   21    1    7 o   79.819   2.3988  2775.60  162.243  2610.76  198.828  3104.08  280.672   76.450   2.9290   83.188   3.7997 -6.737511 4.797600 
1 1 1   21    1    8 o   22.209   1.8712  233.140   33.444  187.248   58.374  255.564   40.805   20.458   3.2135   23.959   1.9180 -3.501631 3.742379 
1 1 1   21    1    9 o   95.487   2.8355  4104.38  226.139  4082.09  392.391  4115.47  276.714   95.089   4.6473   95.884   3.2501 -0.7951508 5.671043 
1 1 1   21    1   10 o   44.340   1.3734  865.196   53.201  931.768   84.314  821.158   68.576   45.730   2.0764   42.949   1.7982 2.780994 2.746782 
1 1 1   21    1   11 o   49.114   1.8280  1081.93   68.146  1068.00  138.329  1086.40   78.308   48.830   3.1904   49.398   1.7853 -0.5685692 3.655925 
1 1 1   21    1   12 o   59.385   2.1175  1583.35  105.082  1564.01  181.913  1593.04  128.732   59.030   3.4706   59.741   2.4268 -0.7114410 4.234911 
1 1 1   21    1   13 o   51.023   1.9393  1158.22   82.176  1180.27  145.123  1147.81   99.700   51.316   3.1849   50.729   2.2134 0.5864258 3.878504 
1 1 1   21    1   14 o   40.889   1.4528  744.812   52.649  753.942   77.049  736.816   72.109   41.119   2.1103   40.659   1.9973 0.4605064 2.905609 
1 1 1   21    1   15 o   45.048   1.9559  980.788   62.515  787.471  131.623  1037.10   71.039   41.836   3.5432   48.261   1.6577 -6.425259 3.911839 
1 1 1   21    1   16 o   54.410   1.3750  1319.98   66.415  1354.72   93.978  1285.31   93.871   55.129   1.9198   53.692   1.9690 1.436390 2.750009 
1 1 1   21    1   17 o   58.919   1.4285  1548.87   74.720  1520.67  106.060  1576.66  105.284   58.383   2.0459   59.455   1.9943 -1.072197 2.857041 
1 1 1   21    1   18 o   46.814   1.2710  977.123   52.657  971.746   77.587  981.715   71.698   46.687   1.8716   46.941   1.7201 -0.2539177 2.541976 
1 1 1   21    1   19 o   16.838   1.2671  123.482   18.528  113.487   23.479  139.981   30.165   15.960   1.6568   17.715   1.9177 -1.754845 2.534213 
1 1 1   21    1   20 o   54.391   1.6825  1323.10   81.168  1239.27  113.086  1412.18  116.571   52.607   2.4209   56.174   2.3371 -3.566544 3.364910 
1 1 1   21    1   21 o   52.035   1.3415  1208.62   61.981  1219.02   88.125  1198.44   87.190   52.256   1.8992   51.814   1.8951 0.4423332 2.682997 
1 1 1   21    1   22 o   20.283   1.1962  183.067   21.400  179.935   28.546  187.085   32.337   20.090   1.6002   20.476   1.7786 -0.3853912 2.392468 
1 1 1   21    1   23 o   57.276   2.1008  1439.20  100.837  1365.30  122.302  1596.10  178.194   55.164   2.4968   59.388   3.3792 -4.223740 4.201541 
1 1 1   21    1   24 o   58.798   2.5409  1553.48  132.660  1553.48  132.660   0.0000   0.0000   58.798   2.5409  ?   ?       ?      ? 
1 1 1   21    1   25 o   8.9085   1.8231   28.726   14.258   57.743   27.925   18.494   16.583   11.102   2.8256   6.7149   2.3046 4.387214 3.646240 
1 1 1   21    1   26 o   13.405   1.5629   86.357   16.426   71.694   28.939   93.327   19.952   12.358   2.7118   14.453   1.5547 -2.095651 3.125836 
1 1 1   21    1   27 o   42.608   1.2299  812.436   46.488  804.892   64.276  820.710   67.318   42.407   1.7070   42.808   1.7710 -0.4014931 2.459716 
1 1 1   21    1   28 f   22.416   1.2936  226.039   25.308  229.069   33.021  221.724   39.401   22.621   1.6440   22.211   1.9978 0.4092369 2.587241 
1 1 1   21    1   29 o   38.836   2.3642  689.934   81.061  726.096  122.469  661.740  108.138   39.683   3.4756   37.989   3.2058 1.694065 4.728332 
1 1 1   21    2    0 o   16.501   1.7358  124.946   24.788  124.946   24.788   0.0000   0.0000   16.501   1.7358   16.501   1.7358 -0.000000 0.000000 
1 1 1   21    2    1 o   56.499   2.1594  1493.09   99.630  1623.26  122.500  1238.76  171.234   60.377   2.2850   52.622   3.6647 7.755585 4.318708 
1 1 1   21    2    2 o   79.646   2.8548  2829.52  201.895  2829.52  201.895   0.0000   0.0000   79.646   2.8548  ?   ?       ?      ? 
1 1 1   21    2    3 o   54.705   2.0487  1361.67   93.123  1414.70  114.467  1257.87  160.137   56.362   2.2872   53.048   3.3997 3.313957 4.097447 
1 1 1   21    2    4 o   57.743   2.0603  1493.29   99.105  1472.40  172.613  1503.56  121.045   57.388   3.3874   58.097   2.3464 -0.7090187 4.120684 
1 1 1   21    2    5 o   90.380   3.1044  3649.23  249.134   0.0000   0.0000  3649.23  249.134  ?   ?    90.380   3.1044      ?      ? 
1 1 1   21    2    6 o   57.746   2.1778  1550.26  102.601  1329.65  178.478  1659.15  125.392   54.472   3.6900   61.020   2.3143 -6.547581 4.355679 
1 1 1   21    2    7 o   30.678   2.0074  420.233   54.677  429.635   77.801  411.058   76.856   31.018   2.8248   30.338   2.8530 0.6797810 4.014838 
1 1 1   21    2    8 o   40.246   1.7923  714.034   60.403  748.327  105.694  697.402   73.608   40.925   2.9086   39.568   2.0951 1.356506 3.584562 
1 1 1   21    2    9 o  121.278   3.5519  6806.10  355.469  6244.46  616.621  7085.65  435.031  116.978   5.9365  125.578   3.9014 -8.600761 7.103723 
1 1 1   21    2   10 o   94.835   2.3004  4030.18  193.546  4228.45  274.002  3832.74  273.431   97.183   3.1752   92.486   3.3296 4.697388 4.600880 
1 1 1   21    2   11 o   68.583   2.3092  2122.06  131.960  2066.07  228.848  2149.95  161.517   67.787   3.8020   69.378   2.6218 -1.591614 4.618394 
1 1 1   21    2   12 o   59.650   2.0343  1538.20  103.076  1773.36  178.296  1420.16  126.326   62.907   3.1920   56.393   2.5228 6.513847 4.068562 
1 1 1   21    2   13 o   31.492   1.7841  444.433   47.316  438.197   80.626  447.708   58.437   31.292   2.9017   31.691   2.0767 -0.3988342 3.568249 
1 1 1   21    2   14 o  123.191   2.8421  6847.21  310.802  6675.00  440.139  7018.49  438.945  121.618   4.0757  124.764   3.9622 -3.145538 5.684238 
1 1 1   21    2   15 o   77.654   1.8696  2705.18  125.408  2663.02  201.384  2731.88  160.279   77.089   2.9420   78.219   2.3077 -1.129341 3.739115 
1 1 1   21    2   16 o   33.838   1.7425  497.431   44.951  539.834   92.767  484.419   51.387   34.699   3.0109   32.976   1.7549 1.722244 3.485013 
1 1 1   21    2   17 o   28.529   1.1813  362.416   29.553  363.267   45.544  361.798   38.841   28.551   1.7965   28.507   1.5344 0.4325485E-01 2.362605 
1 1 1   21    2   18 o   37.467   1.4303  635.281   46.155  586.355   73.337  667.369   59.392   36.231   2.2796   38.703   1.7282 -2.472141 2.860677 
1 1 1   21    2   19 o   53.649   1.6874  1287.76   80.350  1265.09  114.660  1309.64  112.630   53.177   2.4283   54.120   2.3438 -0.9422150 3.374874 
1 1 1   21    2   20 o   34.411   1.6441  529.865   49.825  529.587   66.373  530.224   75.418   34.418   2.1718   34.404   2.4688 0.1404572E-01 3.288119 
1 1 1   21    2   21 o   29.184   1.4509  376.728   37.271  408.650   57.403  353.463   49.006   30.234   2.1382   28.134   1.9617 2.100086 2.901791 
1 1 1   21    2   22 o   51.802   1.5591  1201.25   70.306  1203.30   90.943  1198.22  110.837   51.897   1.9735   51.707   2.4141 0.1900902 3.118114 
1 1 1   21    2   23 o   87.310   2.7576  3481.93  200.410  3440.93  348.902  3502.12  244.828   86.534   4.5408   88.085   3.1302 -1.551537 5.515152 
1 1 1   21    2   24 o   39.028   1.8127  676.217   58.853  660.956   71.301  708.843  104.252   38.426   2.0897   39.630   2.9626 -1.203972 3.625485 
1 1 1   21    2   25 o   35.447   1.1967  561.658   37.636  544.759   53.742  577.922   52.722   34.918   1.7333   35.976   1.6504 -1.057724 2.393366 
1 1 1   21    2   26 o   30.719   1.3712  423.797   37.327  452.080   52.598  395.102   52.980   31.764   1.8648   29.673   2.0108 2.091101 2.742420 
1 1 1   21    2   27 o   83.709   2.0132  3190.45  146.103  3135.74  231.957  3226.42  188.108   82.905   3.1510   84.513   2.5067 -1.608124 4.026426 
1 1 1   21    2   28 o   37.106   1.6177  620.408   53.255  639.432   77.285  603.207   73.488   37.640   2.3124   36.571   2.2630 1.069157 3.235481 
1 1 1   21    2   29 o   6.6330   1.9503  -4.1941   19.499   22.819   31.568 -20.8596   24.795   8.2445   3.1290   5.0215   2.3290 3.222960 3.900634 
1 1 1   21    3    0 o   76.581   2.7933  2619.99  189.370  2619.99  189.370   0.0000   0.0000   76.581   2.7933   76.581   2.7933 -0.000000 0.000000 
1 1 1   21    3    1 o   93.154   3.2043  3901.60  264.645  4164.04  375.454  3642.46  373.086   96.304   4.3906   90.005   4.6683 6.298607 6.408631 
1 1 1   21    3    2 f   45.506   2.1656  925.888   87.363  875.074  124.455  975.250  122.664   44.265   3.1664   46.747   2.9551 -2.482841 4.331159 
1 1 1   21    3    3 o  103.095   2.9323  4702.43  254.223  4973.03  441.711  4568.40  310.872  105.120   4.7322  101.070   3.4640 4.050743 5.864570 
1 1 1   21    3    4 o   87.395   2.1542  3411.46  167.129  3510.88  236.875  3312.91  235.841   88.670   3.0086   86.121   3.0841 2.548904 4.308474 
1 1 1   21    3    5 o   67.196   2.1768  2062.67  110.833  1930.02  222.398  2106.50  127.840   65.612   3.8173   68.780   2.0932 -3.168198 4.353584 
1 1 1   21    3    6 o   90.507   2.8158  3761.00  210.413  3442.29  364.876  3919.79  257.550   87.370   4.7032   93.644   3.0974 -6.273911 5.631553 
1 1 1   21    3    7 o   72.272   2.6795  2331.34  171.949   0.0000   0.0000  2331.34  171.949  ?   ?    72.272   2.6795      ?      ? 
1 1 1   21    3    8 o   83.888   2.9939  3167.73  222.985  3130.63  316.336  3204.37  314.370   83.389   4.2722   84.386   4.1955 -0.9971619 5.987850 
1 1 1   21    3    9 o   92.464   2.7935  3860.23  214.909  3794.43  374.557  3892.52  262.399   91.669   4.6016   93.259   3.1688 -1.589233 5.587092 
1 1 1   21    3   10 o   40.944   1.8640  761.278   63.012  713.719  110.105  784.441   76.839   39.930   3.1054   41.958   2.0625 -2.027588 3.727918 
1 1 1   21    3   11 o   21.300   1.5453  203.149   28.890  165.788   40.368  242.372   41.363   19.276   2.3585   23.323   1.9973 -4.047092 3.090548 
1 1 1   21    3   12 o   11.601   2.1994   62.627   22.586   58.700   37.716   64.823   28.201   11.394   3.4396   11.808   2.7422 -0.4147606 4.398892 
1 1 1   21    3   13 o   83.898   2.5577  3128.97  180.366  3272.97  312.862  3057.28  220.741   85.169   4.1370   82.628   3.0087 2.541344 5.115346 
1 1 1   21    3   14 o   19.986   1.9998  203.734   24.963  149.983   57.630  216.148   27.696   17.929   3.7410   22.042   1.4151 -4.113277 3.999665 
1 1 1   21    3   15 o   27.332   1.2399  332.185   27.605  334.237   50.371  331.303   33.003   27.374   2.0723   27.290   1.3620 0.8435059E-01 2.479809 
1 1 1   21    3   16 o  111.970   3.0208  5622.08  300.335   0.0000   0.0000  5622.08  300.335  ?   ?   111.970   3.0208      ?      ? 
1 1 1   21    3   17 o   36.713   1.3879  598.343   44.256  614.392   70.741  588.022   56.729   37.099   2.1475   36.327   1.7587 0.7723579 2.775724 
1 1 1   21    3   18 o  102.194   3.1455  4851.12  265.033  4442.27  459.983  5054.31  324.270   98.432   5.2629  105.956   3.4466 -7.524818 6.291019 
1 1 1   21    3   19 o   75.579   2.4683  2514.91  156.354  2395.26  189.813  2767.45  275.759   73.032   2.9271   78.126   3.9751 -5.094475 4.936511 
1 1 1   21    3   20 o   20.962   1.9964  183.171   35.063  157.734   42.007  241.608   63.670   18.760   2.5217   23.163   3.0957 -4.402981 3.992786 
1 1 1   21    3   21 f   92.402   2.3073  3853.12  189.259  3804.78  269.638  3900.06  265.709   91.810   3.3075   92.994   3.2179 -1.183334 4.614599 
1 1 1   21    3   22 o   66.216   1.7261  1961.94   99.000  1982.75  158.835  1948.73  126.600   66.433   2.6926   65.999   2.1603 0.4336624 3.452123 
1 1 1   21    3   23 o   32.336   1.8692  463.561   50.684  488.764   88.501  451.261   61.827   32.922   3.0275   31.751   2.1930 1.171152 3.738308 
1 1 1   21    3   24 o   60.472   2.2214  1654.93  111.183  1652.36  196.341  1656.15  134.896   60.231   3.6712   60.712   2.5023 -0.4807091 4.442860 
1 1 1   21    3   25 o   27.680   1.2392  345.718   29.860  324.310   46.257  361.012   39.097   26.918   1.9353   28.442   1.5481 -1.523739 2.478341 
1 1 1   21    3   26 o   39.740   1.6506  644.939   50.142  847.492  107.145  588.138   56.739   43.236   2.7909   36.244   1.7630 6.991837 3.301119 
1 1 1   21    3   27 o   19.013   1.3707  163.425   22.940  184.091   32.014  141.615   32.888   20.274   1.7784   17.752   2.0864 2.521254 2.741486 
1 1 1   21    3   28 o   4.4097   1.5189 -47.7198   14.780 -10.2517   29.246 -60.5716   17.129   6.0616   2.6977   2.7577   1.3967 3.303902 3.037829 
1 1 1   21    3   29 o   19.416   1.3905  170.048   23.845  163.207   35.156  175.878   32.451   19.039   2.0795   19.794   1.8463 -0.7544613 2.780914 
1 1 1   21    4    0 o   51.951   2.2960  1207.15  105.441  1207.15  105.441   0.0000   0.0000   51.951   2.2960   51.951   2.2960 -0.000000 0.000000 
1 1 1   21    4    1 o  132.666   3.7171  7994.41  411.424  8089.06  504.249  7805.92  711.592  134.240   4.2303  131.092   6.1132 3.148178 7.434184 
1 1 1   21    4    2 o   18.380   1.8356  147.380   29.191  137.191   36.793  164.688   47.954   17.548   2.3614   19.212   2.8110 -1.664274 3.671240 
1 1 1   21    4    3 o   83.078   2.0913  3088.34  153.670  3414.08  217.937  2766.24  216.714   87.467   2.8061   78.688   3.1017 8.779442 4.182624 
1 1 1   21    4    4 f   77.188   2.4218  2663.11  156.482  2675.35  271.144  2657.00  191.612   77.220   3.9544   77.157   2.7968 0.6324005E-01 4.843535 
1 1 1   21    4    5 o   29.503   1.4409  389.219   37.554  346.851   53.439  430.556   52.786   27.905   2.1567   31.101   1.9114 -3.196280 2.881835 
1 1 1   21    4    6 o   98.316   2.9653  4580.55  216.466  3913.55  435.337  4799.63  249.496   92.938   5.2753  103.694   2.7097 -10.75558 5.930528 
1 1 1   21    4    7 o   54.994   1.9759  1314.15   91.307  1462.69  160.697  1243.34  110.958   57.181   3.1650   52.807   2.3663 4.373528 3.951803 
1 1 1   21    4    8 o   44.926   1.9194  908.249   71.113  882.313  125.740  920.446   86.227   44.401   3.1893   45.450   2.1366 -1.049477 3.838837 
1 1 1   21    4    9 o   66.305   2.3432  2025.62  127.267  1818.79  222.743  2125.86  155.072   63.595   3.9445   69.014   2.5305 -5.418758 4.686443 
1 1 1   21    4   10 o   44.773   3.0569  897.281  121.532   0.0000   0.0000  897.281  121.532  ?   ?    44.773   3.0569      ?      ? 
1 1 1   21    4   11 o   67.303   2.6078  2023.49  155.847   0.0000   0.0000  2023.49  155.847  ?   ?    67.303   2.6078      ?      ? 
1 1 1   21    4   12 o   68.111   3.7433  2086.69  226.389   0.0000   0.0000  2086.69  226.389  ?   ?    68.111   3.7433      ?      ? 
1 1 1   21    4   13 o   84.569   2.3566  3101.13  156.686  3445.01  310.021  2983.15  181.584   87.415   3.9941   81.723   2.5023 5.691711 4.713232 
1 1 1   21    4   14 o  101.512   2.2474  4654.00  197.340  4481.67  313.734  4766.81  253.845   99.819   3.5397  103.204   2.7700 -3.385864 4.494711 
1 1 1   21    4   15 o   54.360   1.5723  1337.68   73.463  1239.73  117.473  1400.59   94.142   52.662   2.5122   56.057   1.8913 -3.395283 3.144561 
1 1 1   21    4   16 o   52.845   1.5058  1239.20   68.726  1275.73  111.654  1216.92   87.203   53.439   2.3531   52.251   1.8795 1.187824 3.011565 
1 1 1   21    4   17 o   23.126   2.2481  252.980   40.431  220.496   72.617  267.574   48.672   21.776   3.8987   24.476   2.2395 -2.700411 4.496152 
1 1 1   21    4   18 o   52.041   1.6413  1217.53   75.232  1140.44  111.536  1281.87  101.903   50.495   2.4876   53.586   2.1417 -3.090649 3.282501 
1 1 1   21    4   19 o   30.239   1.5458  409.041   41.410  403.404   60.423  414.034   56.863   30.035   2.2656   30.444   2.1035 -0.4081821 3.091571 
1 1 1   21    4   20 o   38.951   1.5712  678.733   54.282  675.693   78.565  681.511   75.086   38.860   2.2769   39.042   2.1659 -0.1813393 3.142501 
1 1 1   21    4   21 o   21.346   1.6245  218.407   28.446  157.922   46.092  255.617   36.152   18.750   2.7685   23.942   1.7006 -5.191851 3.249099 
1 1 1   21    4   22 o   10.579   1.7464   54.313   16.669   69.403   21.631   32.249   26.157   12.463   1.9546   8.6943   2.8946 3.768975 3.492772 
1 1 1   21    4   23 o   32.813   1.9637  493.392   52.871  460.329   93.207  509.077   64.198   31.899   3.2907   33.727   2.1437 -1.827494 3.927320 
1 1 1   21    4   24 f   84.456   3.1985  3304.52  238.938  3064.99  343.621  3528.76  332.474   81.308   4.7595   87.603   4.2742 -6.294830 6.396971 
1 1 1   21    4   25 o   27.788   1.9418  327.377   36.245  382.485   90.077  316.731   39.592   28.951   3.5040   26.625   1.6747 2.325979 3.883626 
1 1 1   21    4   26 o   46.866   1.9287  946.585   66.301  1084.57  146.020  910.748   74.414   48.657   3.3798   45.075   1.8592 3.581291 3.857396 
1 1 1   21    4   27 o   68.759   3.9250  2190.24  239.636   0.0000   0.0000  2190.24  239.636  ?   ?    68.759   3.9250      ?      ? 
1 1 1   21    4   28 o   26.580   2.2757  329.221   46.082  312.542   91.593  334.874   53.323   25.900   3.9826   27.259   2.2030 -1.358290 4.551355 
1 1 1   21    4   29 o   10.432   2.4700   40.796   23.170   33.986   26.134   65.818   50.092   8.7927   2.8918   12.071   4.0051 -3.277955 4.939970 
1 1 1   21    5    0 o  104.820   4.9865  4951.08  461.724  4951.08  461.724   0.0000   0.0000  104.820   4.9865  104.820   4.9865 -0.000000 0.000000 
1 1 1   21    5    1 o  134.000   3.6660  8021.94  413.576  7826.18  506.977  8411.39  715.060  131.944   4.3273  136.057   5.9189 -4.112305 7.331986 
1 1 1   21    5    2 o   25.236   1.2691  267.959   27.260  338.123   47.487  233.475   33.291   27.562   1.9404   22.911   1.6364 4.650446 2.538295 
1 1 1   21    5    3 o   32.613   1.2953  469.369   35.916  486.812   60.731  459.987   44.540   33.064   2.0686   32.161   1.5597 0.9032860 2.590661 
1 1 1   21    5    4 o   59.614   2.0250  1593.48   91.507  1574.77  186.163  1599.44  105.077   59.291   3.5361   59.937   1.9744 -0.6469040 4.049930 
1 1 1   21    5    5 o   47.168   1.5671  991.283   65.632  1000.19   93.350  982.573   92.295   47.377   2.2190   46.959   2.2135 0.4187546 3.134232 
1 1 1   21    5    6 o   55.338   1.5236  1371.80   72.649  1332.90  117.047  1396.17   92.657   54.672   2.4111   56.004   1.8633 -1.332058 3.047139 
1 1 1   21    5    7 o   34.251   1.3885  520.503   42.143  479.048   57.768  567.665   61.617   32.798   1.9836   35.705   1.9435 -2.907093 2.777065 
1 1 1   21    5    8 o   93.705   2.7644  3918.80  217.188  4034.27  377.207  3861.54  265.639   94.544   4.4933   92.866   3.2214 1.677139 5.528741 
1 1 1   21    5    9 o   50.752   1.4823  1158.53   64.593  1104.71  104.462  1191.83   82.189   49.763   2.3641   51.741   1.7889 -1.978024 2.964678 
1 1 1   21    5   10 o  100.828   3.1031  4706.33  257.072  4273.73  448.327  4918.24  313.781   96.939   5.2085  104.717   3.3746 -7.777870 6.206124 
1 1 1   21    5   11 o   67.433   3.7024  2044.47  221.686   0.0000   0.0000  2044.47  221.686  ?   ?    67.433   3.7024      ?      ? 
1 1 1   21    5   12 f   21.829   2.1686  212.500   42.034   0.0000   0.0000  212.500   42.034  ?   ?    21.829   2.1686      ?      ? 
1 1 1   21    5   13 o   53.011   1.8546  1251.94   87.296   0.0000   0.0000  1251.94   87.296  ?   ?    53.011   1.8546      ?      ? 
1 1 1   21    5   14 o   79.983   2.5891  2949.88  151.730  2757.71  318.611  3006.24  172.552   77.926   4.6046   82.039   2.3687 -4.113647 5.178166 
1 1 1   21    5   15 o   54.730   1.9514  1301.78   81.181  1417.56  168.350  1266.70   92.666   56.158   3.3761   53.303   1.9579 2.854382 3.902767 
1 1 1   21    5   16 o   16.712   2.4648  124.669   33.194  137.353   61.683  119.499   39.383   17.087   4.1147   16.336   2.7150 0.7510586 4.929688 
1 1 1   21    5   17 o   76.280   2.5004  2599.35  159.705  2688.73  278.365  2555.49  194.988   77.069   4.0677   75.491   2.9089 1.578308 5.000795 
1 1 1   21    5   18 o   83.921   2.7953  3323.49  168.870  2952.36  357.744  3429.89  191.555   80.282   5.0184   87.560   2.4638 -7.278229 5.590619 
1 1 1   21    5   19 o   39.915   1.9703  700.469   64.271  753.540  118.359  678.276   76.538   40.883   3.2604   38.948   2.2131 1.935181 3.940580 
1 1 1   21    5   20 o   57.145   2.2392  1487.26  104.318  1431.97  187.597  1512.01  125.513   56.192   3.7598   58.097   2.4330 -1.905060 4.478350 
1 1 1   21    5   21 o   31.807   1.4634  440.275   39.541  492.607   68.034  413.580   48.591   33.171   2.3098   30.444   1.7975 2.726992 2.926843 
1 1 1   21    5   22 o   19.867   1.8955  176.294   33.438   0.0000   0.0000  176.294   33.438  ?   ?    19.867   1.8955      ?      ? 
1 1 1   21    5   23 o   52.305   3.4014  1240.14  157.978   0.0000   0.0000  1240.14  157.978  ?   ?    52.305   3.4014      ?      ? 
1 1 1   21    5   24 o   30.103   1.6954  412.857   44.366  373.176   68.148  442.045   58.448   28.789   2.6659   31.417   2.0952 -2.628134 3.390718 
1 1 1   21    5   25 o   27.419   1.9393  327.863   31.902  356.484   89.347  323.681   34.154   27.902   3.6062   26.935   1.4280 0.9673748 3.878686 
1 1 1   21    5   26 o   21.597   2.5688  250.502   31.054  176.590   83.006  262.531   33.485   18.960   4.8963   24.234   1.5561 -5.273987 5.137621 
1 1 1   21    5   27 o   42.270   2.2146  805.555   81.760  872.308  129.728  761.568  105.306   43.620   3.3494   40.920   2.8982 2.699955 4.429236 
1 1 1   21    5   28 o   27.629   2.0631  328.297   40.434  381.721   93.380  315.969   44.857   28.729   3.6606   26.528   1.9043 2.200823 4.126270 
1 1 1   21    5   29 o   41.246   2.2363  788.307   80.686  835.335  107.507  727.651  122.094   42.803   2.8286   39.689   3.4645 3.113831 4.472570 
1 1 1   21    6    0 o  185.967   5.8420 15818.35  960.344 15760.94  1357.64 15875.84  1358.62  185.619   8.2746  186.315   8.2491 -0.000000 0.000000 
1 1 1   21    6    1 o   21.721   1.1855  206.453   20.893  201.629   24.781  218.310   38.851   21.298   1.3104   22.144   1.9759 -0.8460312 2.370950 
1 1 1   21    6    2 o  126.543   2.8766  7195.20  323.216  7181.90  458.112  7208.38  456.087  126.422   4.0810  126.664   4.0552 -0.2424774 5.753160 
1 1 1   21    6    3 o   46.192   1.3865  930.325   55.551  1039.59   90.608  864.523   70.316   48.310   2.1123   44.075   1.7967 4.234894 2.773043 
1 1 1   21    6    4 o   12.499   1.6439   77.546   16.452   90.685   20.402   53.113   27.822   14.278   1.6092   10.720   2.8670 3.557488 3.287793 
1 1 1   21    6    5 f  104.160   2.2368  4835.52  202.801  4946.04  321.757  4762.67  261.220  105.068   3.4488  103.251   2.8492 1.817360 4.473523 
1 1 1   21    6    6 f   17.471   1.6358  150.269   22.305  102.412   36.486  178.829   28.186   14.893   2.8631   20.050   1.5832 -5.156818 3.271657 
1 1 1   21    6    7 o   56.530   1.6981  1426.99   85.145  1367.07  121.333  1485.14  119.514   55.352   2.4687   57.708   2.3324 -2.356178 3.396227 
1 1 1   21    6    8 o   27.345   1.4468  352.539   33.058  259.204   51.895  416.277   42.885   24.102   2.4249   30.588   1.5790 -6.486092 2.893641 
1 1 1   21    6    9 o   74.871   1.9670  2505.52  130.751  2562.87  186.070  2449.57  183.772   75.719   2.7675   74.022   2.7960 1.697815 3.934011 
1 1 1   21    6   10 o   52.532   1.6497  1231.67   76.922  1217.93  109.989  1244.83  107.619   52.241   2.3711   52.824   2.2944 -0.5824203 3.299474 
1 1 1   21    6   11 o  196.486   9.0586 18466.19  1580.43 18466.19  1580.43   0.0000   0.0000  196.486   9.0586  ?   ?       ?      ? 
1 1 1   21    6   12 f   70.244   2.2402  2146.09  132.717  2421.55  232.307  2012.63  161.703   73.399   3.5644   67.088   2.7145 6.310921 4.480321 
1 1 1   21    6   13 o   63.181   1.6614  1796.78   90.492  1721.02  145.003  1845.11  115.813   62.035   2.6324   64.327   2.0276 -2.292309 3.322749 
1 1 1   21    6   14 o  124.612   4.0748  7018.79  450.865   0.0000   0.0000  7018.79  450.865  ?   ?   124.612   4.0748      ?      ? 
1 1 1   21    6   15 o   37.933   1.9965  666.228   57.909  601.144  113.459  689.155   67.341   36.548   3.4961   39.317   1.9289 -2.768604 3.992933 
1 1 1   21    6   16 o   37.112   1.9587  619.502   56.232  612.084  110.937  622.066   65.233   36.879   3.3878   37.346   1.9672 -0.4670334 3.917498 
1 1 1   21    6   17 o   73.276   2.4659  2512.12  133.406  2246.16  273.847  2594.88  152.758   70.331   4.3850   76.221   2.2571 -5.889465 4.931825 
1 1 1   21    6   18 o   67.124   2.3365  2092.89  115.918  1914.46  239.062  2147.74  132.542   64.913   4.1476   69.335   2.1529 -4.421570 4.673022 
1 1 1   21    6   19 o   32.906   1.6289  479.026   47.143  523.457   72.929  447.135   61.787   34.190   2.4022   31.621   2.2006 2.569019 3.257787 
1 1 1   21    6   20 o   89.249   2.8929  3683.98  211.932  3468.33  373.642  3786.26  257.332   86.845   4.8453   91.652   3.1620 -4.806732 5.785820 
1 1 1   21    6   21 o  122.068   3.2530  6665.21  305.362  7211.51  618.892  6489.42  351.072  124.297   5.6075  119.839   3.2992 4.457695 6.506072 
1 1 1   21    6   22 o   11.246   2.5099   58.952   24.427   0.0000   0.0000   58.952   24.427  ?   ?    11.246   2.5099      ?      ? 
1 1 1   21    6   23 o   14.072   2.8210   92.309   34.023   0.0000   0.0000   92.309   34.023  ?   ?    14.072   2.8210      ?      ? 
1 1 1   21    6   24 o   62.609   2.1281  1701.92  101.042  1913.08  211.431  1639.42  115.028   64.739   3.6781   60.479   2.1420 4.259647 4.256300 
1 1 1   21    6   25 o   8.6920   2.2858 -16.3523   13.346   94.296   58.731 -22.3770   13.704   14.155   4.2963   3.2289   1.5622 10.92615 4.571542 
1 1 1   21    6   26 o   38.396   2.4062  667.440   81.534  766.550  123.358  590.555  108.650   40.899   3.3968   35.894   3.4090 5.004776 4.812443 
1 1 1   21    6   27 o   10.198   2.4339   39.100   16.201   40.758   63.161   38.984   16.761   11.266   4.3867   9.1300   2.1099 2.135921 4.867767 
1 1 1   21    6   28 o   10.775   2.9447   34.559   39.642   57.095   62.708   19.558   51.163   12.045   4.4433   9.5043   3.8655 2.541108 5.889372 
1 1 1   21    7    0 o   27.045   1.9022  364.918   37.225  401.385   44.180  275.671   69.115   29.912   1.6754   24.178   3.4157 -0.000000 0.000000 
1 1 1   21    7    1 o   79.649   2.3674  2858.64  144.996  2877.26  167.792  2803.74  288.121   80.335   2.3523   78.963   4.1093 1.371078 4.734879 
1 1 1   21    7    2 o   74.992   1.9593  2513.27  130.372  2429.63  185.640  2594.66  183.133   73.750   2.8348   76.234   2.7054 -2.484283 3.918585 
1 1 1   21    7    3 o   47.626   1.5656  1010.82   66.197  1009.13   92.678  1012.59   94.584   47.587   2.1933   47.665   2.2348 -0.7823563E-01 3.131278 
1 1 1   21    7    4 o   28.926   1.5125  373.903   38.145  470.555   55.333  286.374   52.657   32.509   1.9169   25.343   2.3400 7.165932 3.024923 
1 1 1   21    7    5 o   59.568   1.5612  1562.18   80.960  1677.35  129.718  1488.68  103.619   61.326   2.3822   57.811   2.0186 3.514576 3.122395 
1 1 1   21    7    6 o   66.649   1.6898  1976.69   97.747  2004.67  156.144  1958.65  125.345   67.003   2.6245   66.295   2.1293 0.7085266 3.379645 
1 1 1   21    7    7 o   35.089   1.4169  546.637   44.063  517.395   60.121  580.574   64.767   34.079   1.9868   36.098   2.0206 -2.018677 2.833781 
1 1 1   21    7    8 o   90.985   3.2669  3760.15  262.351  3300.20  371.466  4217.90  370.577   85.304   4.9042   96.667   4.3173 -11.36320 6.533788 
1 1 1   21    7    9 o   97.162   2.8489  4179.04  233.492  4022.06  285.954  4493.09  404.457   94.677   3.4015   99.646   4.5712 -4.968132 5.697867 
1 1 1   21    7   10 o   13.363   1.7447   85.167   19.159   68.243   31.442   95.162   24.164   12.109   2.9512   14.617   1.8618 -2.507227 3.489354 
1 1 1   21    7   11 o   60.558   2.0069  1619.16   93.082  1684.08  188.831  1598.32  106.983   61.233   3.4730   59.883   2.0120 1.349529 4.013707 
1 1 1   21    7   12 o   9.7329   2.8154   43.281   25.716   0.0000   0.0000   43.281   25.716  ?   ?    9.7329   2.8154      ?      ? 
1 1 1   21    7   13 o   56.623   1.9514  1429.32   98.112   0.0000   0.0000  1429.32   98.112  ?   ?    56.623   1.9514      ?      ? 
1 1 1   21    7   14 o   63.441   2.5401  1799.54  143.088   0.0000   0.0000  1799.54  143.088  ?   ?    63.441   2.5401      ?      ? 
1 1 1   21    7   16 o   38.374   1.7423  661.400   57.828  645.152   92.320  671.891   74.185   37.952   2.7395   38.796   2.1535 -0.8437653 3.484614 
1 1 1   21    7   17 o   19.615   2.4968  213.521   27.907  129.317   73.903  227.525   30.138   16.624   4.7625   22.606   1.5015 -5.982382 4.993555 
1 1 1   21    7   18 o   66.846   2.4299  2049.35  132.733  1933.88  236.338  2102.56  160.424   65.218   4.0811   68.473   2.6385 -3.255241 4.859793 
1 1 1   21    7   19 o   8.4883   2.3840   20.244   24.795 -17.8603   55.246   29.856   27.747   8.3924   3.7227   8.5843   2.9791 -0.1919222 4.767940 
1 1 1   21    7   20 o   22.113   2.2368  223.415   29.119  224.391   78.238  223.258   31.373   21.845   4.1858   22.381   1.5787 -0.5359516 4.473585 
1 1 1   21    7   21 o   10.657   2.4720   51.243   23.128   20.230   60.711   56.508   25.015   10.313   4.2043   11.002   2.6015 -0.6895266 4.944091 
1 1 1   21    7   22 o   6.9173   2.7334   11.981   24.831   0.0000   0.0000   11.981   24.831  ?   ?    6.9173   2.7334      ?      ? 
1 1 1   21    7   23 o   48.869   2.1079  1049.04   84.716  1157.89  155.031  1002.70  101.154   50.482   3.4586   47.256   2.4107 3.226261 4.215808 
1 1 1   21    7   24 o   40.499   2.0456  745.883   59.864  734.763  129.752  748.891   67.474   40.086   3.6453   40.912   1.8574 -0.8259544 4.091225 
1 1 1   21    7   25 o   36.190   2.1126  586.232   61.205  618.409  116.015  573.822   72.047   36.683   3.5617   35.697   2.2730 0.9865532 4.225216 
1 1 1   21    7   26 o   29.950   1.5289  396.627   39.116  428.239   65.956  379.476   48.583   30.808   2.4110   29.092   1.8807 1.715729 3.057805 
1 1 1   21    7   27 o   16.344   3.1640  132.576   47.138  110.494   75.937  146.419   60.125   15.273   4.9232   17.415   3.9756 -2.142575 6.327955 
1 1 1   21    7   28 o   8.7102   2.6668  -1.3361   37.218 -22.5450   63.147   9.9530   46.071   8.7638   3.9274   8.6567   3.6086 0.1070786 5.333539 
1 1 1   21    8    0 o   59.497   2.1543  1605.59  106.721  1639.57  131.726  1540.68  182.059   60.548   2.4593   58.446   3.5378 -0.000000 0.000000 
1 1 1   21    8    1 o   39.249   1.3409  696.042   45.195  729.506   57.849  643.618   72.405   40.494   1.6089   38.004   2.1456 2.489056 2.681819 
1 1 1   21    8    2 o   15.869   1.3386  113.308   17.680  115.608   21.649  108.701   30.634   16.122   1.5123   15.616   2.2092 0.5053606 2.677285 
1 1 1   21    8    3 o   98.091   2.1551  4307.31  183.835  4318.42  237.357  4290.65  290.618   98.325   2.7186   97.856   3.3446 0.4687271 4.310166 
1 1 1   21    8    4 o   66.966   2.1192  1973.24  109.123  1941.19  125.561  2072.18  220.600   65.996   2.1427   67.937   3.6569 -1.940453 4.238412 
1 1 1   21    8    5 o   81.242   2.4347  2866.52  167.089  3262.18  291.934  2673.76  203.765   85.173   3.8601   77.311   2.9683 7.862595 4.869392 
1 1 1   21    8    6 o   80.114   2.0644  2870.84  146.853  2887.25  208.641  2854.73  206.734   80.339   2.9247   79.888   2.9144 0.4516220 4.128888 
1 1 1   21    8    7 o   36.399   1.8468  601.018   54.089  614.195   64.520  569.858   99.215   37.130   1.9570   35.668   3.1326 1.461426 3.693655 
1 1 1   21    8    8 o   55.563   1.7097  1380.39   84.204  1306.27  120.209  1451.80  117.988   54.086   2.5030   57.041   2.3295 -2.955173 3.419341 
1 1 1   21    8    9 o   45.199   1.5735  911.247   63.139  911.435   90.141  911.066   88.466   45.202   2.2459   45.196   2.2044 0.5241394E-02 3.146938 
1 1 1   21    8   10 o   55.926   2.3046  1500.72  102.801  1161.65  179.772  1665.47  125.311   50.762   3.9884   61.090   2.3101 -10.32829 4.609123 
1 1 1   21    8   11 o   37.684   1.6408  632.233   54.902   0.0000   0.0000  632.233   54.902  ?   ?    37.684   1.6408      ?      ? 
1 1 1   21    8   12 o  105.349   3.7102  5001.07  347.070   0.0000   0.0000  5001.07  347.070  ?   ?   105.349   3.7102      ?      ? 
1 1 1   21    8   13 o   73.520   2.8518  2421.09  186.168   0.0000   0.0000  2421.09  186.168  ?   ?    73.520   2.8518      ?      ? 
1 1 1   21    8   14 o   86.178   2.7049  3307.59  195.913  3493.47  340.517  3215.61  239.528   87.745   4.3705   84.611   3.1882 3.134521 5.409775 
1 1 1   21    8   15 o   55.016   2.1492  1358.32   94.662  1359.22  177.435  1357.96  111.920   54.898   3.6399   55.133   2.2862 -0.2351685 4.298339 
1 1 1   21    8   16 o   50.313   2.1676  1204.71   78.176  1020.14  164.699  1258.39   88.820   47.501   3.9049   53.126   1.8829 -5.625023 4.335105 
1 1 1   21    8   17 o   18.029   1.4117  146.784   21.214  140.164   36.593  150.135   26.035   17.702   2.3281   18.357   1.5973 -0.6551495 2.823363 
1 1 1   21    8   18 o   54.146   2.0235  1301.59   93.302  1373.71  157.691  1262.74  115.734   55.199   3.2173   53.092   2.4550 2.107346 4.046921 
1 1 1   21    8   19 o   40.805   1.5903  721.278   53.527  808.751   97.825  683.898   63.950   42.463   2.5945   39.147   1.8397 3.315968 3.180575 
1 1 1   21    8   20 o   40.876   2.0494  769.554   60.102  721.688  130.006  782.565   67.779   39.882   3.6712   41.871   1.8231 -1.988647 4.098896 
1 1 1   21    8   21 o   35.950   1.6610  576.476   53.021   0.0000   0.0000  576.476   53.021  ?   ?    35.950   1.6610      ?      ? 
1 1 1   21    8   22 o   32.012   2.1597  458.930   61.388   0.0000   0.0000  458.930   61.388  ?   ?    32.012   2.1597      ?      ? 
1 1 1   21    8   23 o   51.427   2.2008  1176.51   93.093  1253.24  168.921  1143.04  111.563   52.431   3.6284   50.422   2.4918 2.008808 4.401604 
1 1 1   21    8   24 o   33.985   2.1322  516.437   57.186  541.920  110.801  507.184   66.766   34.379   3.6297   33.591   2.2385 0.7884026 4.264425 
1 1 1   21    8   25 o   35.846   2.0936  586.509   65.804  597.615   87.011  571.670  100.578   36.317   2.6982   35.375   3.2020 0.9422989 4.187273 
1 1 1   21    8   26 o   22.846   2.7344  269.172   42.969  205.891   90.287  287.701   48.856   20.412   5.0170   25.281   2.1765 -4.868462 5.468734 
1 1 1   21    8   27 o   36.547   2.5771  628.849   81.567  551.968  124.942  685.955  107.680   34.374   4.0935   38.720   3.1320 -4.345886 5.154194 
1 1 1   21    8   28 o   63.355   2.8406  1881.51  159.137  1846.00  234.438  1911.85  216.713   62.635   4.2153   64.075   3.8090 -1.440002 5.681265 
1 1 1   21    9    0 o   66.438   2.2588  1993.40  125.508  2019.04  155.126  1944.80  213.553   67.187   2.6092   65.688   3.6879 -0.000000 0.000000 
1 1 1   21    9    1 f   68.764   1.7000  2112.35  101.929  2123.60  132.400  2095.97  159.710   69.022   2.1603   68.506   2.6256 0.5161285 3.400064 
1 1 1   21    9    2 f  129.016   4.2118  7618.27  482.500  7652.46  682.714  7584.16  682.003  129.312   5.9459  128.720   5.9670 0.5920105 8.423656 
1 1 1   21    9    3 o   40.863   1.2024  746.388   43.324  713.140   64.362  773.934   58.583   40.021   1.8112   41.706   1.5819 -1.685211 2.404768 
1 1 1   21    9    4 o   25.689   1.2147  293.664   27.704  301.340   39.586  286.296   38.784   26.019   1.7135   25.360   1.7223 0.6581249 2.429471 
1 1 1   21    9    5 o   60.602   1.5916  1620.67   84.354  1543.72  109.068  1735.20  133.071   58.851   2.0872   62.354   2.4034 -3.503208 3.183215 
1 1 1   21    9    6 o   20.191   1.9552  178.873   33.821  169.980   42.112  195.030   56.764   19.514   2.4304   20.869   3.0633 -1.355288 3.910315 
1 1 1   21    9    7 o   18.470   2.0775  162.477   29.869  173.721   36.037  137.802   53.385   19.742   2.0558   17.199   3.6107 2.543232 4.154939 
1 1 1   21    9    8 o   26.761   1.8388  311.007   40.902  345.423   73.534  295.589   49.219   27.776   2.9815   25.746   2.1530 2.030006 3.677540 
1 1 1   21    9    9 o   51.257   2.1268  1205.20   88.015  1106.67  159.024  1248.71  105.677   49.611   3.6100   52.903   2.2497 -3.292122 4.253549 
1 1 1   21    9   10 f   51.153   1.8907  1166.02   85.876   0.0000   0.0000  1166.02   85.876  ?   ?    51.153   1.8907      ?      ? 
1 1 1   21    9   11 o  126.837   4.1484  7276.06  467.213   0.0000   0.0000  7276.06  467.213  ?   ?   126.837   4.1484      ?      ? 
1 1 1   21    9   12 o   55.804   2.3142  1566.70   92.519  1108.21  184.686  1720.31  106.899   49.486   4.2030   62.121   1.9380 -12.63438 4.628326 
1 1 1   21    9   13 o   25.651   1.6190  253.578   29.739  366.107   71.119  229.732   32.739   28.588   2.8017   22.713   1.6233 5.874971 3.237960 
1 1 1   21    9   14 o   21.933   2.0831  214.678   40.569   0.0000   0.0000  214.678   40.569  ?   ?    21.933   2.0831      ?      ? 
1 1 1   21    9   15 o   23.074   2.3638  266.227   31.507  212.952   81.701  275.533   34.148   21.271   4.4678   24.877   1.5459 -3.605642 4.727688 
1 1 1   21    9   16 f  109.863   3.3702  5624.23  304.396  5230.72  532.906  5814.79  370.849  106.305   5.6456  113.421   3.6823 -7.115791 6.740317 
1 1 1   21    9   17 o   50.792   2.3695  1252.77   92.880  975.141  171.368  1368.24  110.521   46.275   4.1706   55.308   2.2505 -9.032318 4.738998 
1 1 1   21    9   18 o   56.168   2.3948  1499.56  106.314  1252.52  193.136  1606.95  127.343   52.433   4.1483   59.902   2.3941 -7.468441 4.789603 
1 1 1   21    9   19 o   10.931   2.3816   42.581   15.074   63.413   59.401   41.147   15.585   12.432   4.3563   9.4301   1.9263 3.002195 4.763200 
1 1 1   21    9   20 o   52.886   2.3028  1354.34   85.955  1112.49  182.940  1422.86   97.373   49.340   4.1756   56.433   1.9432 -7.092377 4.605644 
1 1 1   21    9   21 o   35.125   2.3300  553.023   72.669   0.0000   0.0000  553.023   72.669  ?   ?    35.125   2.3300      ?      ? 
1 1 1   21    9   22 o   28.972   2.2759  386.431   51.280  366.941   99.095  393.559   59.928   28.322   3.9405   29.623   2.2783 -1.301594 4.551735 
1 1 1   21    9   23 o   22.846   2.4339  243.764   34.615  238.120   86.323  244.846   37.786   22.295   4.5153   23.397   1.8188 -1.102476 4.867874 
1 1 1   21    9   24 o   31.390   1.8337  448.053   50.522  427.078   76.423  464.335   67.333   30.685   2.8048   32.095   2.3627 -1.409241 3.667371 
1 1 1   21    9   25 o   15.144   1.3880   95.357   17.684  127.443   31.847   81.053   21.264   16.837   2.1302   13.452   1.7801 3.384219 2.776093 
1 1 1   21    9   26 o   29.713   2.3343  407.971   53.986  399.099  104.762  411.179   62.995   29.252   4.0333   30.175   2.3511 -0.9223042 4.668560 
1 1 1   21    9   27 o   52.504   2.5306  1267.33  116.087  1312.57  182.280  1236.46  150.570   53.116   3.8649   51.892   3.2678 1.223621 5.061175 
1 1 1   21   10    0 o   33.066   1.7625  481.538   49.756  439.960   62.554  553.155   82.097   31.195   2.2866   34.937   2.6828 -0.000000 0.000000 
1 1 1   21   10    1 o   28.996   1.2107  374.304   31.134  350.034   43.690  399.344   44.378   28.039   1.7548   29.953   1.6685 -1.913944 2.421432 
1 1 1   21   10    2 o   60.771   1.9543  1615.93   93.342  1576.97  108.468  1727.11  183.251   59.484   2.0536   62.058   3.3256 -2.573925 3.908540 
1 1 1   21   10    3 o   55.856   1.5373  1384.90   74.640  1361.14   95.814  1421.58  119.040   55.273   1.9522   56.439   2.3753 -1.166428 3.074644 
1 1 1   21   10    4 o   31.133   1.2630  431.642   34.816  432.207   47.512  430.985   51.165   31.158   1.7173   31.107   1.8523 0.5103874E-01 2.525920 
1 1 1   21   10    5 o   49.823   1.6400  1108.60   72.437  1184.96  102.686  1032.96  102.198   51.541   2.2438   48.106   2.3925 3.434536 3.280043 
1 1 1   21   10    6 o   11.247   2.0312   65.516   19.665   76.546   22.337   27.514   41.461   13.108   1.9192   9.3870   3.5804 3.720677 4.062304 
1 1 1   21   10    7 o   82.161   2.6606  3071.91  180.325  2944.54  317.184  3132.75  219.195   80.675   4.4278   83.648   2.9511 -2.973640 5.321162 
1 1 1   21   10    8 o   61.349   2.2068  1669.22  111.189  1735.56  201.387  1640.12  133.358   62.106   3.6519   60.592   2.4787 1.513798 4.413605 
1 1 1   21   10    9 o   77.004   2.6109  2822.87  147.364  2396.46  301.102  2957.18  168.985   72.632   4.6688   81.377   2.3386 -8.745094 5.221744 
1 1 1   21   10   10 o   64.012   2.1058  1828.01  119.693   0.0000   0.0000  1828.01  119.693  ?   ?    64.012   2.1058      ?      ? 
1 1 1   21   10   11 o   68.551   2.1950  2097.31  133.608   0.0000   0.0000  2097.31  133.608  ?   ?    68.551   2.1950      ?      ? 
1 1 1   21   10   12 o   79.957   2.7160  3023.57  156.848  2646.63  329.665  3133.87  178.325   76.175   4.8739   83.739   2.3983 -7.564743 5.432008 
1 1 1   21   10   13 o   19.714   2.4003  195.021   26.329  156.401   73.561  200.695   28.197   18.195   4.5617   21.233   1.4956 -3.038065 4.800591 
1 1 1   21   10   14 o   82.353   3.1689  3082.32  231.711  3052.63  325.897  3112.67  329.510   81.953   4.4785   82.752   4.4844 -0.7994995 6.337712 
1 1 1   21   10   15 f   85.126   2.5008  3243.50  189.029   0.0000   0.0000  3243.50  189.029  ?   ?    85.126   2.5008      ?      ? 
1 1 1   21   10   16 o   64.251   2.2048  1835.50  106.344  1903.10  221.690  1815.30  121.199   64.772   3.8546   63.730   2.1418 1.041435 4.409632 
1 1 1   21   10   17 o   41.116   2.1245  764.076   70.310  752.862  130.045  768.708   83.579   40.782   3.5912   41.449   2.2709 -0.6663094 4.248950 
1 1 1   21   10   18 o   75.910   2.4535  2612.28  140.537  2593.22  287.395  2618.27  161.114   75.357   4.2950   76.462   2.3730 -1.104462 4.907007 
1 1 1   21   10   19 o   27.309   2.0576  327.254   35.728  348.223   92.998  323.624   38.697   27.678   3.7840   26.940   1.6177 0.7380924 4.115293 
1 1 1   21   10   20 o   49.939   1.9541  1114.51   86.651   0.0000   0.0000  1114.51   86.651  ?   ?    49.939   1.9541      ?      ? 
1 1 1   21   10   21 o   68.326   2.8306  2104.30  171.731   0.0000   0.0000  2104.30  171.731  ?   ?    68.326   2.8306      ?      ? 
1 1 1   21   10   22 o   66.173   2.8096  2009.08  164.515  1992.81  242.243  2023.01  224.131   65.832   4.1441   66.514   3.7949 -0.6822052 5.619171 
1 1 1   21   10   23 o   47.874   2.1203  1019.85   74.910  1079.05  160.483  1003.36   84.704   48.452   3.7302   47.296   2.0170 1.156136 4.240582 
1 1 1   21   10   24 o   64.059   2.7900  1896.46  158.297  1975.00  233.930  1830.12  214.997   65.214   4.0398   62.904   3.8492 2.309872 5.579987 
1 1 1   21   10   25 o   41.588   2.1886  776.729   72.284  818.919  138.706  760.999   84.694   42.101   3.7104   41.076   2.3221 1.025177 4.377127 
1 1 1   21   10   26 o   23.122   2.9177  255.339   56.450  246.970   91.726  260.440   71.619   22.446   4.7503   23.798   3.3892 -1.352377 5.835453 
1 1 1   21   10   27 o   41.863   3.3024  806.566  122.759   0.0000   0.0000  806.566  122.759  ?   ?    41.863   3.3024      ?      ? 
1 1 1   21   11    0 o   17.480   2.1352  142.645   28.954  105.787   37.395  197.821   45.754   14.364   3.3744   20.596   2.6170 -0.000000 0.000000 
1 1 1   21   11    1 o   24.899   1.3502  271.698   29.369  252.848   37.755  300.585   46.737   23.829   1.7844   25.970   2.0268 -2.140924 2.700375 
1 1 1   21   11    2 o  101.617   3.0224  4698.34  257.219  4771.79  316.767  4556.17  440.714  103.089   3.4605  100.144   4.9562 2.944801 6.044727 
1 1 1   21   11    3 o   25.343   1.3762  292.670   28.922  305.556   35.538  267.394   49.772   26.205   1.5273   24.480   2.2897 1.724871 2.752355 
1 1 1   21   11    4 o   88.960   2.2240  3548.20  175.583  3680.90  248.432  3415.75  248.193   90.638   3.0868   87.282   3.2024 3.355904 4.447903 
1 1 1   21   11    5 o   26.833   1.5250  321.301   36.312  326.832   50.717  315.484   52.013   27.073   2.1097   26.594   2.2027 0.4793530 3.050045 
1 1 1   21   11    6 o   20.622   2.3135  206.101   35.512  169.671   67.499  220.044   41.759   19.031   4.1142   22.212   2.1173 -3.180637 4.627052 
1 1 1   21   11    7 o  105.160   3.0887  4964.75  271.205  5140.04  475.191  4880.07  330.279  106.179   5.0402  104.141   3.5717 2.038406 6.177401 
1 1 1   21   11    8 o   31.786   1.8241  424.536   44.986  508.817   92.388  398.343   51.504   33.679   3.0894   29.893   1.9404 3.786512 3.648201 
1 1 1   21   11    9 f   67.076   2.1716  2007.74  129.336   0.0000   0.0000  2007.74  129.336  ?   ?    67.076   2.1716      ?      ? 
1 1 1   21   11   10 o   93.265   2.6710  3892.39  221.198   0.0000   0.0000  3892.39  221.198  ?   ?    93.265   2.6710      ?      ? 
1 1 1   21   11   11 o   79.414   2.5962  2938.94  153.168  2667.54  312.875  3024.48  175.657   76.570   4.6018   82.259   2.4049 -5.689110 5.192330 
1 1 1   21   11   12 o   39.691   1.9839  732.448   57.973  658.178  119.780  755.169   66.250   38.220   3.5295   41.162   1.8126 -2.941963 3.967700 
1 1 1   21   11   13 o   62.440   2.3614  1842.07  107.215  1598.13  222.943  1915.46  122.285   59.369   4.2291   65.512   2.1022 -6.143326 4.722785 
1 1 1   21   11   14 f   60.807   2.2616  1640.12  112.193  1723.83  206.073  1604.85  133.753   61.740   3.7590   59.874   2.5158 1.866196 4.523189 
1 1 1   21   11   15 o   10.081   3.0952   45.794   30.366   0.0000   0.0000   45.794   30.366  ?   ?    10.081   3.0952      ?      ? 
1 1 1   21   11   16 o   55.811   2.3010  1423.14  104.462  1358.70  188.130  1451.86  125.604   54.702   3.8732   56.920   2.4852 -2.217518 4.601921 
1 1 1   21   11   17 o   80.049   2.7100  2896.97  178.725  2942.32  319.544  2876.32  215.603   80.174   4.4886   79.924   3.0380 0.2500763 5.420068 
1 1 1   21   11   18 f   58.654   2.2183  1552.12   96.103  1551.98  203.034  1552.17  109.098   58.391   3.9160   58.917   2.0854 -0.5261955 4.436644 
1 1 1   21   11   19 o   56.943   2.2145  1478.92   92.517  1435.52  195.755  1491.40  104.981   56.132   3.9275   57.754   2.0471 -1.621716 4.429026 
1 1 1   21   11   20 o   60.501   2.6340  1646.06  141.501   0.0000   0.0000  1646.06  141.501  ?   ?    60.501   2.6340      ?      ? 
1 1 1   21   11   21 o   24.453   2.8648  277.201   60.325  283.215   91.704  272.614   80.095   24.458   4.3836   24.448   3.6896 0.1069260E-01 5.729672 
1 1 1   21   11   22 o   26.398   2.4680  334.294   41.548  303.703   98.450  340.923   45.829   25.200   4.5680   27.596   1.8703 -2.396601 4.936092 
1 1 1   21   11   23 o   39.327   2.6666  700.347   93.118   0.0000   0.0000  700.347   93.118  ?   ?    39.327   2.6666      ?      ? 
1 1 1   21   11   24 o   14.421   2.4980  119.607   20.196   42.819   76.636  125.338   20.936   12.087   4.7937   16.756   1.4072 -4.669040 4.995965 
1 1 1   21   11   25 o   33.957   2.2555  504.628   62.834  590.883  116.767  469.471   74.548   35.735   3.6799   32.179   2.6090 3.556488 4.510973 
1 1 1   21   11   26 o   50.539   2.6317  1208.70  114.395  1068.02  178.931  1305.95  148.770   47.687   4.2257   53.391   3.1381 -5.703938 5.263484 
1 1 1   21   12    0 o   30.992   2.2682  443.894   59.767  430.776   91.786  453.551   78.750   30.470   3.5140   31.514   2.8689 -0.000000 0.000000 
1 1 1   21   12    1 f   48.900   1.6527  1067.47   71.759  1062.47  101.085  1072.56  101.883   48.785   2.3335   49.015   2.3409 -0.2301483 3.305350 
1 1 1   21   12    2 o   81.218   2.5426  2971.31  174.055  2980.33  215.010  2954.15  296.471   81.566   2.9687   80.870   4.1286 0.6955032 5.085161 
1 1 1   21   12    3 o   48.016   1.6064  1027.64   68.434  1086.59   98.732  973.141   94.941   49.341   2.2535   46.691   2.2900 2.650723 3.212876 
1 1 1   21   12    4 o   53.235   1.5068  1248.97   69.704  1336.65  112.237  1193.93   88.933   54.715   2.3102   51.755   1.9352 2.960102 3.013617 
1 1 1   21   12    5 o   48.563   1.6169  1051.67   69.674  1105.85  100.410  1001.35   96.759   49.770   2.2721   47.356   2.3011 2.413353 3.233793 
1 1 1   21   12    6 o   48.992   2.1486  1092.13   85.870  1035.49  153.739  1117.81  103.523   47.955   3.6105   50.029   2.3304 -2.074593 4.297256 
1 1 1   21   12    7 o   81.729   2.7506  3084.70  182.505  2834.09  326.278  3198.80  220.169   78.971   4.6530   84.487   2.9348 -5.515793 5.501264 
1 1 1   21   12    8 o   38.084   1.3662  649.095   45.873  623.174   68.295  670.404   61.921   37.378   2.0577   38.790   1.7978 -1.411926 2.732464 
1 1 1   21   12    9 o   46.428   1.8467  986.500   65.522  920.908  129.716  1008.97   75.920   45.273   3.2268   47.583   1.7969 -2.310146 3.693333 
1 1 1   21   12   10 o   92.241   2.6550  3809.25  217.460   0.0000   0.0000  3809.25  217.460  ?   ?    92.241   2.6550      ?      ? 
1 1 1   21   12   11 o   49.028   2.0284  1093.85   73.971  1047.34  153.242  1107.98   84.463   48.206   3.5800   49.849   1.9082 -1.642654 4.056837 
1 1 1   21   12   12 o   33.582   2.0323  516.116   45.048  490.004  108.946  521.501   49.476   32.945   3.7242   34.218   1.6284 -1.272495 4.064631 
1 1 1   21   12   13 o   86.655   2.6288  3390.87  171.654  3406.60  352.804  3385.99  196.477   86.362   4.6007   86.948   2.5449 -0.5865707 5.257667 
1 1 1   21   12   14 o   25.416   2.1707  286.536   37.303  297.403   89.448  284.248   41.043   25.592   3.9362   25.241   1.8312 0.3512344 4.341335 
1 1 1   21   12   15 o   53.138   2.2178  1314.83   85.280  1197.81  180.864  1348.29   96.705   51.332   3.9680   54.944   1.9822 -3.611938 4.435560 
1 1 1   21   12   16 o   25.040   2.3615  280.766   52.506   0.0000   0.0000  280.766   52.506  ?   ?    25.040   2.3615      ?      ? 
1 1 1   21   12   17 o   58.212   2.2716  1571.95   95.103  1456.94  204.222  1603.80  107.467   56.522   4.0691   59.903   2.0204 -3.380875 4.543114 
1 1 1   21   12   18 o   75.016   2.6247  2648.02  145.933  2385.30  297.914  2730.96  167.391   71.987   4.6607   78.045   2.4155 -6.058029 5.249421 
1 1 1   21   12   19 o   9.0019   3.1543   32.606   31.144   0.0000   0.0000   32.606   31.144  ?   ?    9.0019   3.1543      ?      ? 
1 1 1   21   12   20 o   33.062   2.3936  490.812   70.269   0.0000   0.0000  490.812   70.269  ?   ?    33.062   2.3936      ?      ? 
1 1 1   21   12   21 o   71.199   2.5542  2340.54  147.987  2255.85  266.484  2378.30  177.948   69.833   4.2976   72.565   2.7617 -2.732300 5.108464 
1 1 1   21   12   22 o   36.443   2.3282  617.198   67.323  583.495  125.729  630.747   79.714   35.488   3.9899   37.398   2.4005 -1.910145 4.656349 
1 1 1   21   12   23 f   38.164   1.9329  653.367   65.501   0.0000   0.0000  653.367   65.501  ?   ?    38.164   1.9329      ?      ? 
1 1 1   21   12   24 o   6.4083   2.1696 -33.3716   26.113 -78.6202   64.988 -24.6596   28.516   7.4622   3.5549   5.3544   2.4883 2.107793 4.339178 
1 1 1   21   12   25 o   9.4942   2.8293   11.419   38.368   2.4886   69.424   15.346   46.037   10.064   4.3220   8.9247   3.6524 1.139015 5.658563 
1 1 1   21   12   26 o   9.0758   3.6851   18.106   46.405   0.0000   0.0000   18.106   46.405  ?   ?    9.0758   3.6851      ?      ? 
1 1 1   21   13    0 o   90.380   3.3166  3713.67  263.323  3469.12  381.716  3935.70  363.724   87.405   4.9547   93.355   4.4103 -0.000000 0.000000 
1 1 1   21   13    1 o   33.593   1.2585  502.925   36.918  501.685   57.651  503.788   48.065   33.547   1.9354   33.638   1.6092 -0.9137344E-01 2.517001 
1 1 1   21   13    2 f   79.594   2.6731  2948.54  177.382  3160.40  221.116  2566.07  297.102   83.970   2.9656   75.218   4.4483 8.751381 5.346258 
1 1 1   21   13    3 o   55.290   1.6988  1365.02   83.360  1387.03  120.193  1344.62  115.713   55.715   2.4295   54.865   2.3752 0.8505783 3.397689 
1 1 1   21   13    4 o   43.234   1.6409  833.467   62.795  745.243   87.042  929.223   90.681   40.842   2.4001   45.625   2.2384 -4.782200 3.281895 
1 1 1   21   13    5 o   43.625   1.6385  849.492   63.438  837.006   88.069  862.956   91.456   43.295   2.2909   43.955   2.3432 -0.6601944 3.277027 
1 1 1   21   13    6 o   85.274   2.6940  3251.11  189.519  3362.51  339.784  3200.80  228.336   86.077   4.4456   84.470   3.0443 1.607010 5.388031 
1 1 1   21   13    7 o   66.310   2.3514  1971.38  130.078  1994.53  227.195  1960.09  158.654   66.455   3.8502   66.164   2.7005 0.2903214 4.702875 
1 1 1   21   13    8 o   39.106   1.6838  681.268   58.470   0.0000   0.0000  681.268   58.470  ?   ?    39.106   1.6838      ?      ? 
1 1 1   21   13    9 o   67.979   2.2921  2160.73  118.879  1910.44  232.177  2249.66  138.396   64.977   4.0242   70.981   2.1958 -6.004372 4.584273 
1 1 1   21   13   10 o  123.240   2.9123  6881.48  318.529  6636.09  450.670  7126.42  450.265  120.998   4.1946  125.481   4.0411 -4.483040 5.824576 
1 1 1   21   13   11 o   38.368   2.2119  725.914   55.786  566.978  128.415  762.885   61.936   35.359   4.0901   41.377   1.6858 -6.018581 4.423877 
1 1 1   21   13   12 o   43.842   2.1033  889.113   64.039  823.437  144.152  905.261   71.480   42.630   3.8082   45.054   1.7868 -2.423172 4.206510 
1 1 1   21   13   13 o   56.564   2.1838  1435.68   91.338  1449.66  193.229  1431.66  103.649   56.522   3.8501   56.607   2.0621 -0.8568954E-01 4.367547 
1 1 1   21   13   14 o   39.086   2.4623  771.192   70.743  540.009  135.448  857.911   82.957   34.365   4.4389   43.807   2.1326 -9.442459 4.924598 
1 1 1   21   13   15 o   36.627   1.8465  603.454   59.194  592.233   91.299  611.591   77.751   36.298   2.8327   36.955   2.3694 -0.6566505 3.693002 
1 1 1   21   13   16 o   67.722   2.6715  2175.44  145.655  1851.89  257.842  2327.07  176.518   63.498   4.5731   71.946   2.7631 -8.448219 5.343011 
1 1 1   21   13   17 o   49.220   2.5085  1087.05  109.636   0.0000   0.0000  1087.05  109.636  ?   ?    49.220   2.5085      ?      ? 
1 1 1   21   13   18 o   51.890   3.3666  1220.18  155.116   0.0000   0.0000  1220.18  155.116  ?   ?    51.890   3.3666      ?      ? 
1 1 1   21   13   19 o   74.536   2.9986  2510.21  198.461   0.0000   0.0000  2510.21  198.461  ?   ?    74.536   2.9986      ?      ? 
1 1 1   21   13   20 o   13.641   2.8221   78.555   28.003   93.307   76.008   76.239   30.122   14.520   4.9344   12.762   2.7400 1.758039 5.644156 
1 1 1   21   13   21 o   28.070   2.2839  343.923   48.648  390.628  101.795  330.099   55.381   29.065   3.9444   27.076   2.3035 1.988298 4.567728 
1 1 1   21   13   22 o   9.0965   2.6528   19.699   27.070  -3.1956   71.772   23.497   29.229   10.060   4.3575   8.1333   3.0269 1.926446 5.305637 
1 1 1   21   13   23 o   27.352   1.4711  327.727   32.426  357.310   61.353  316.261   38.196   28.117   2.4574   26.586   1.6180 1.530954 2.942242 
1 1 1   21   13   24 o   14.401   2.7524   91.820   26.435   95.509   79.333   91.359   28.038   14.565   5.0383   14.236   2.2180 0.3283014 5.504868 
1 1 1   21   13   25 o   22.630   2.9072  227.555   55.538  317.112   94.133  179.735   68.786   26.014   4.0752   19.247   4.1473 6.767517 5.814369 
1 1 1   21   14    0 o   74.875   2.9735  2553.81  194.735  2350.16  285.484  2731.02  266.308   71.933   4.5103   77.817   3.8760 -0.000000 0.000000 
1 1 1   21   14    1 o   43.373   1.6092  840.914   61.868  898.256   87.604  783.856   87.386   44.857   2.1994   41.888   2.3495 2.969849 3.218302 
1 1 1   21   14    2 o   73.300   1.8493  2425.07  117.314  2305.12  185.611  2504.87  151.387   71.708   2.9151   74.891   2.2765 -3.183220 3.698668 
1 1 1   21   14    3 o   57.243   2.0570  1437.87  100.924  1356.19  125.591  1586.76  169.569   55.059   2.5689   59.428   3.2135 -4.369217 4.114073 
1 1 1   21   14    4 o   37.469   1.6528  616.645   54.415  556.776   70.967  702.067   84.769   35.307   2.2637   39.631   2.4089 -4.324181 3.305605 
1 1 1   21   14    5 o   53.381   1.6891  1286.57   79.244  1136.81  115.848  1418.26  108.635   50.401   2.5886   56.362   2.1707 -5.960896 3.378287 
1 1 1   21   14    6 o   35.669   2.0611  600.400   52.375  520.308  112.031  622.801   59.249   33.955   3.7158   37.383   1.7849 -3.427952 4.122263 
1 1 1   21   14    7 f   5.0800   1.7700  -6.7433   8.1164 -27.9739   45.623  -6.0495   8.2480   7.1725   3.2641   2.9874   1.3702 4.185114 3.539999 
1 1 1   21   14    8 o   40.865   1.8570  744.468   67.381   0.0000   0.0000  744.468   67.381  ?   ?    40.865   1.8570      ?      ? 
1 1 1   21   14    9 o   65.331   1.7481  1933.06   98.870  1795.85  155.191  2026.79  128.269   63.293   2.7614   67.368   2.1443 -4.075676 3.496175 
1 1 1   21   14   10 o   51.977   1.6194  1224.92   72.641  1131.49  114.805  1287.29   93.806   50.252   2.5729   53.702   1.9672 -3.450146 3.238792 
1 1 1   21   14   11 o   25.221   1.5668  289.239   34.083  262.121   53.621  307.624   44.150   24.188   2.4966   26.254   1.8939 -2.066063 3.133664 
1 1 1   21   14   12 o   49.816   2.0976  1106.08   77.036  1135.13  164.352  1097.90   87.210   50.050   3.6982   49.582   1.9809 0.4682617 4.195283 
1 1 1   21   14   13 o   32.106   2.1422  469.607   48.128  454.809  108.500  473.232   53.700   31.649   3.8609   32.563   1.8572 -0.9137611 4.284345 
1 1 1   21   14   14 o   66.308   2.9182  2039.82  168.573  1710.88  248.773  2319.08  229.221   61.072   4.5875   71.543   3.6083 -10.47094 5.836492 
1 1 1   21   14   15 o   76.644   2.6801  2658.80  170.342  2703.57  300.942  2637.69  206.628   76.798   4.4131   76.491   3.0423 0.3073959 5.360150 
1 1 1   21   14   16 o   69.762   2.5104  2168.00  145.442  2318.55  259.421  2098.99  175.642   71.251   4.1004   68.272   2.8974 2.979568 5.020762 
1 1 1   21   14   17 f   18.227   2.9852  157.975   47.387  168.341   67.803  148.077   66.255   18.826   4.1664   17.628   4.2765 1.197338 5.970501 
1 1 1   21   14   18 o   47.358   2.3547  1006.65   99.020   0.0000   0.0000  1006.65   99.020  ?   ?    47.358   2.3547      ?      ? 
1 1 1   21   14   19 o   20.421   2.6624  204.002   28.991  181.593   88.245  206.713   30.695   19.327   5.0766   21.516   1.6066 -2.189600 5.324781 
1 1 1   21   14   20 o   37.418   1.7130  629.123   52.510  636.899   94.845  625.686   63.056   37.474   2.8503   37.362   1.9007 0.1120872 3.425926 
1 1 1   21   14   21 o   33.707   2.3620  517.768   63.445  525.733  119.898  514.670   74.771   33.659   4.0116   33.754   2.4947 -0.9449387E-01 4.724047 
1 1 1   21   14   22 o   12.137   2.3789   79.302   17.156   6.6458   75.373   83.271   17.618   10.620   4.5305   13.653   1.4532 -3.033434 4.757826 
1 1 1   21   14   23 o   47.638   2.6326  1055.18  109.502  1025.55  169.453  1076.43  143.485   46.869   4.0717   48.408   3.3381 -1.539120 5.265186 
1 1 1   21   14   24 o   69.596   2.9740  2270.36  182.880  2327.23  273.703  2224.48  245.804   70.210   4.3903   68.982   4.0130 1.228523 5.948025 
1 1 1   21   15    0 o   52.284   2.4639  1229.54  112.574  1317.37  170.529  1161.69  149.871   53.914   3.5990   50.654   3.3662 -0.000000 0.000000 
1 1 1   21   15    1 o   38.666   1.5146  665.578   51.858  690.482   76.752  644.658   70.344   39.324   2.1981   38.008   2.0843 1.316345 3.029208 
1 1 1   21   15    2 o   32.281   2.1536  487.518   54.607  513.370   64.765  423.944  101.562   33.912   2.1508   30.650   3.7318 3.261887 4.307212 
1 1 1   21   15    3 o   9.6126   2.2156   40.480   21.281   44.638   26.109   32.252   36.731   9.8678   2.8318   9.3575   3.4084 0.5103226 4.431267 
1 1 1   21   15    4 o   80.056   2.4892  2788.90  169.747  2562.14  208.665  3232.58  291.875   75.535   3.1111   84.576   3.8865 -9.041092 4.978358 
1 1 1   21   15    5 o   42.767   2.0919  825.703   69.481  809.928  135.962  831.279   80.834   42.379   3.6131   43.155   2.1095 -0.7760696 4.183819 
1 1 1   21   15    6 o   33.503   1.3870  505.224   39.562  484.523   65.361  517.193   49.700   32.932   2.2352   34.073   1.6427 -1.141129 2.773911 
1 1 1   21   15    7 o   55.253   2.1103  1452.92   88.979  1207.66  170.638  1544.51  104.279   51.680   3.7185   58.825   1.9964 -7.145550 4.220536 
1 1 1   21   15    8 o   56.406   2.0729  1421.17  103.822   0.0000   0.0000  1421.17  103.822  ?   ?    56.406   2.0729      ?      ? 
1 1 1   21   15    9 o   60.577   1.6573  1625.98   87.733  1732.39  138.618  1554.86  113.317   62.178   2.5107   58.976   2.1639 3.202019 3.314528 
1 1 1   21   15   10 o   35.543   1.4944  575.682   44.600  529.253   74.986  601.099   55.481   34.370   2.4570   36.715   1.7018 -2.344955 2.988826 
1 1 1   21   15   11 o   7.2212   1.9209   7.8182   18.533   35.882   27.827 -14.5558   24.846   9.1074   2.9834   5.3349   2.4205 3.772480 3.841778 
1 1 1   21   15   12 o   51.061   1.5714  1153.74   69.410  1221.41  112.954  1112.68   87.980   52.211   2.4364   49.910   1.9852 2.301517 3.142812 
1 1 1   21   15   13 o   67.032   2.5672  2043.13  141.836  2022.88  251.775  2052.55  171.667   66.521   4.2625   67.544   2.8623 -1.022385 5.134404 
1 1 1   21   15   14 o   78.917   3.1613  2878.59  219.619  2640.84  323.235  3082.46  299.319   75.666   4.8110   82.169   4.1024 -6.503571 6.322625 
1 1 1   21   15   15 o   88.808   2.9541  3566.72  221.436  3741.09  380.456  3477.39  272.313   90.043   4.7585   87.574   3.5019 2.468811 5.908227 
1 1 1   21   15   16 o   54.305   2.1418  1337.94   97.998  1312.12  166.374  1351.66  121.267   53.752   3.4858   54.858   2.4896 -1.105469 4.283560 
1 1 1   21   15   17 o   40.587   2.4580  740.169   88.583   0.0000   0.0000  740.169   88.583  ?   ?    40.587   2.4580      ?      ? 
1 1 1   21   15   18 o   52.474   2.5707  1240.79  119.778   0.0000   0.0000  1240.79  119.778  ?   ?    52.474   2.5707      ?      ? 
1 1 1   21   15   19 o   32.243   2.3124  492.391   46.428  449.171  118.581  500.216   50.457   31.048   4.3013   33.437   1.6994 -2.389008 4.624808 
1 1 1   21   15   20 o   8.3736   2.2804   25.070   13.138 -30.7473   70.723   27.065   13.371   9.1233   4.1166   7.6238   1.9633 1.499507 4.560781 
1 1 1   21   15   21 o   27.537   1.6727  341.563   38.493  343.775   66.889  340.469   47.069   27.529   2.7364   27.545   1.9245 -0.1594162E-01 3.345393 
1 1 1   21   15   22 o   30.032   2.6462  409.619   68.399  451.663  113.532  385.664   85.697   31.087   4.1129   28.977   3.3306 2.110384 5.292343 
1 1 1   21   15   23 o   35.262   2.5578  557.485   78.347  664.381  128.014  493.466   99.068   37.799   3.8141   32.726   3.4093 5.073818 5.115695 
1 1 1   21   16    0 o   73.451   2.9775  2461.14  191.023  2307.05  283.592  2589.11  258.449   71.194   4.5280   75.708   3.8676 -0.000000 0.000000 
1 1 1   21   16    1 o   25.877   1.5897  299.326   36.509  296.650   52.310  301.867   50.979   25.761   2.2868   25.992   2.2088 -0.2314510 3.179378 
1 1 1   21   16    2 o   37.332   2.0531  608.891   62.199  585.540   73.572  667.394  116.451   36.190   2.2895   38.475   3.4086 -2.284836 4.106154 
1 1 1   21   16    3 o   55.447   2.3151  1400.18  103.816  1423.10  124.164  1346.92  189.255   56.380   2.4802   54.514   3.9098 1.865990 4.630120 
1 1 1   21   16    4 o   29.220   2.2688  408.396   50.259  337.353   97.087  434.404   58.743   27.259   4.0111   31.182   2.1216 -3.922724 4.537671 
1 1 1   21   16    5 o   47.684   1.6937  1024.08   71.229  906.165  102.111  1135.83   99.409   44.966   2.5574   50.401   2.2213 -5.434692 3.387393 
1 1 1   21   16    6 o   16.071   2.0015  122.100   26.652  102.868   42.823  134.259   34.051   14.815   3.3356   17.327   2.2132 -2.511909 4.003014 
1 1 1   21   16    7 o   46.642   1.9398  1016.61   70.625  890.787  132.929  1066.09   83.364   44.417   3.3705   48.868   1.9212 -4.451057 3.879550 
1 1 1   21   16    8 o   30.343   2.1768  436.957   46.544  377.529  100.809  453.058   52.472   28.824   3.9388   31.862   1.8547 -3.038160 4.353634 
1 1 1   21   16    9 o   51.111   2.2802  1199.26   83.139  1142.06  181.847  1214.38   93.481   50.085   4.0890   52.138   2.0192 -2.053104 4.560367 
1 1 1   21   16   10 o   45.581   1.5646  924.088   62.013  955.425   98.948  903.818   79.581   46.182   2.4130   44.981   1.9925 1.200527 3.129277 
1 1 1   21   16   11 o   51.169   1.6212  1180.63   71.195  1139.05  115.589  1206.05   90.371   50.380   2.5839   51.959   1.9588 -1.579155 3.242435 
1 1 1   21   16   12 o   57.403   1.6155  1468.59   81.359  1520.94  126.052  1431.20  106.517   58.241   2.4375   56.564   2.1208 1.676422 3.230926 
1 1 1   21   16   13 o   15.382   2.7172  108.990   32.770  107.919   37.338  112.582   68.372   15.245   2.8633   15.518   4.6190 -0.2729425 5.434484 
1 1 1   21   16   14 f   58.073   2.6646  1538.96  135.347  1516.26  209.286  1555.28  177.448   57.573   4.0939   58.573   3.4118 -0.9999924 5.329211 
1 1 1   21   16   15 o   21.103   2.9913  214.147   51.314  191.678   90.230  224.887   62.384   19.913   5.0851   22.293   3.1515 -2.380152 5.982502 
1 1 1   21   16   16 o   24.879   2.0069  277.083   44.336   0.0000   0.0000  277.083   44.336  ?   ?    24.879   2.0069      ?      ? 
1 1 1   21   16   17 o   19.166   2.1933  164.944   37.326   0.0000   0.0000  164.944   37.326  ?   ?    19.166   2.1933      ?      ? 
1 1 1   21   16   18 o   46.837   2.1378  958.160   72.083  1069.22  161.723  930.625   80.524   48.138   3.7835   45.536   1.9915 2.601574 4.275669 
1 1 1   21   16   19 o   85.051   3.2711  3307.35  247.036   0.0000   0.0000  3307.35  247.036  ?   ?    85.051   3.2711      ?      ? 
1 1 1   21   16   20 f   62.086   2.4335  1711.27  123.297  1926.12  229.348  1623.94  146.225   64.357   4.0134   59.815   2.7531 4.542053 4.866924 
1 1 1   21   16   21 o   50.822   2.1800  1124.85   77.163  1273.96  181.290  1091.86   85.273   52.343   3.9006   49.301   1.9479 3.041821 4.359937 
1 1 1   21   16   22 o   18.946   2.4483  158.348   39.377  121.652   49.457  221.894   65.081   15.930   3.5832   21.962   3.3374 -6.031370 4.896650 
1 1 1   21   17    0 o   61.303   2.6766  1694.91  143.385  1786.58  218.374  1625.43  190.107   62.706   3.9581   59.900   3.6041 -0.000000 0.000000 
1 1 1   21   17    1 o   12.449   2.5474   74.674   27.525   81.753   31.172   49.621   58.640   13.258   2.7387   11.641   4.2962 1.616416 5.094893 
1 1 1   21   17    2 o   32.287   2.0148  435.931   52.831  393.418   61.870  550.381  101.515   29.645   2.3504   34.929   3.2731 -5.283846 4.029561 
1 1 1   21   17    3 f   18.172   2.8495  154.343   41.271  148.315   79.544  156.564   48.278   17.684   4.8978   18.660   2.9138 -0.9757557 5.698984 
1 1 1   21   17    4 o   21.555   1.6715  207.794   31.973  201.442   44.297  214.701   46.195   21.212   2.3518   21.897   2.3758 -0.6851215 3.343016 
1 1 1   21   17    5 o   32.471   1.8655  485.074   51.358  428.884   83.518  519.244   65.128   30.864   3.0475   34.079   2.1523 -3.215124 3.730901 
1 1 1   21   17    6 o   33.686   1.8115  506.829   52.573  517.126   85.758  500.629   66.543   33.920   2.8473   33.452   2.2402 0.4675636 3.622952 
1 1 1   21   17    7 o   41.730   1.5319  796.260   54.412  711.976   88.063  848.306   69.201   39.856   2.4884   43.605   1.7873 -3.748775 3.063735 
1 1 1   21   17    8 o   84.249   2.0963  3205.02  153.724  3143.09  241.283  3247.33  199.441   83.442   3.2565   85.055   2.6407 -1.613136 4.192680 
1 1 1   21   17    9 o   54.451   2.5673  1483.48   95.294  1125.47  207.030  1579.72  107.342   49.453   4.7147   59.449   2.0335 -9.995483 5.134550 
1 1 1   21   17   10 o   47.237   1.5299  985.215   62.271  1052.24  102.591  946.115   78.356   48.453   2.3846   46.021   1.9175 2.431416 3.059866 
1 1 1   21   17   11 f   47.659   1.7337  1019.16   73.278  1081.52  104.048  957.801  103.219   49.119   2.3856   46.199   2.5162 2.919575 3.467323 
1 1 1   21   17   12 o   66.501   2.4837  1967.19  135.685  1904.88  162.338  2111.60  247.143   65.045   2.8107   67.956   4.0958 -2.910141 4.967466 
1 1 1   21   17   13 o   23.550   1.5288  247.496   31.050  252.303   50.512  244.577   39.365   23.709   2.3993   23.391   1.8953 0.3181305 3.057618 
1 1 1   21   17   14 o   40.796   1.6617  746.455   60.082  756.579   87.929  737.588   82.289   41.043   2.4127   40.549   2.2855 0.4945107 3.323328 
1 1 1   21   17   15 o   59.876   2.5428  1614.30  135.189   0.0000   0.0000  1614.30  135.189  ?   ?    59.876   2.5428      ?      ? 
1 1 1   21   17   16 o   34.771   1.9013  541.677   58.703   0.0000   0.0000  541.677   58.703  ?   ?    34.771   1.9013      ?      ? 
1 1 1   21   17   17 o   14.954   2.9274   94.078   29.875  121.053   84.695   90.245   31.927   16.014   5.2028   13.893   2.6852 2.121022 5.854883 
1 1 1   21   17   18 o   63.461   2.3719  1797.30  110.083  1928.38  239.201  1762.08  123.993   64.355   4.1860   62.567   2.2319 1.787735 4.743804 
1 1 1   21   17   19 o   29.819   2.4215  391.991   54.058  440.991  114.928  378.071   61.257   30.704   4.2155   28.934   2.3843 1.769377 4.843050 
1 1 1   21   17   20 o   56.460   2.6115  1445.28  130.925   0.0000   0.0000  1445.28  130.925  ?   ?    56.460   2.6115      ?      ? 
1 1 1   21   17   21 o   35.092   2.6789  610.096   71.478  492.632  135.383  655.494   84.165   32.146   4.7430   38.039   2.4918 -5.893215 5.357773 
1 1 1   21   18    0 o   18.353   5.3407  185.389   75.554  185.389   75.554   0.0000   0.0000   18.353   5.3407   18.353   5.3407 -0.000000 0.000000 
1 1 1   21   18    1 o   42.176   2.1786  787.115   74.040  768.013   87.430  835.547  139.217   41.411   2.3777   42.941   3.6511 -1.530350 4.357115 
1 1 1   21   18    2 o   49.687   2.4950  1111.60  108.544  1151.12  169.366  1084.05  141.400   50.361   3.7874   49.013   3.2490 1.347790 4.990050 
1 1 1   21   18    3 o   23.640   1.4690  251.278   30.000  243.191   47.946  256.481   38.458   23.307   2.3168   23.974   1.8066 -0.6675549 2.937906 
1 1 1   21   18    4 o   25.021   1.6648  280.908   34.163  279.057   61.345  281.741   41.131   24.919   2.7725   25.123   1.8438 -0.2044392 3.329571 
1 1 1   21   18    5 o   36.839   1.8908  616.364   59.782  581.342   96.389  638.257   76.211   35.920   3.0221   37.757   2.2732 -1.837502 3.781586 
1 1 1   21   18    6 o   47.898   1.7119  1031.12   72.611  974.722  104.578  1083.62  100.897   46.610   2.5268   49.187   2.3102 -2.577168 3.423718 
1 1 1   21   18    7 f   10.386   1.9635   49.747   20.475   16.488   29.973   78.843   28.035   7.7295   3.0185   13.043   2.5118 -5.313477 3.926928 
1 1 1   21   18    8 o   12.285   2.2372   70.000   25.684  100.330   36.615   40.616   36.039   14.679   2.9119   9.8905   3.3972 4.788604 4.474425 
1 1 1   21   18    9 o   22.290   2.7925  232.765   44.516  226.528   94.449  234.546   50.474   21.717   5.0011   22.863   2.4863 -1.145365 5.585067 
1 1 1   21   18   10 o   54.808   2.2725  1278.04  102.507  1576.93  191.355  1157.74  121.394   58.884   3.6598   50.731   2.6949 8.152531 4.544927 
1 1 1   21   18   11 o   55.329   2.4953  1418.55  110.263  1456.64  131.219  1327.05  203.391   56.913   2.5966   53.746   4.2619 3.167545 4.990587 
1 1 1   21   18   12 o   28.202   1.5121  370.014   34.625  320.853   60.919  393.474   42.083   26.708   2.5688   29.695   1.5960 -2.986660 3.024191 
1 1 1   21   18   13 o   30.193   1.5340  406.849   40.250  418.348   64.250  399.421   51.639   30.514   2.3714   29.873   1.9467 0.6402569 3.068079 
1 1 1   21   18   14 o   55.458   2.0514  1414.63   88.920  1346.81  170.647  1439.91  104.181   54.260   3.5419   56.656   2.0709 -2.396355 4.102870 
1 1 1   21   18   15 o   11.033   3.3298   56.277   35.351   0.0000   0.0000   56.277   35.351  ?   ?    11.033   3.3298      ?      ? 
1 1 1   21   18   16 o   12.663   2.9508   62.705   28.627   82.559   81.434   59.906   30.578   14.051   5.0815   11.276   3.0011 2.775097 5.901590 
1 1 1   21   18   17 o   47.498   2.3746  1057.16   78.035  994.260  176.321  1072.48   87.021   46.126   4.3050   48.871   2.0053 -2.745525 4.749161 
1 1 1   21   18   18 o   40.437   2.3644  739.324   73.803  775.341  147.609  727.319   85.220   40.753   4.0792   40.121   2.3921 0.6317787 4.728855 
1 1 1   21   18   19 f   17.912   1.6243  137.025   25.132  186.863   41.462  108.077   31.599   20.349   2.2947   15.475   2.2996 4.873841 3.248676 
1 1 1   21   18   20 o   30.434   2.7871  431.654   72.235  435.253  120.361  429.627   90.307   30.318   4.4710   30.549   3.3292 -0.2311039 5.574298 
1 1 1   21   19    0 o   32.780   3.8262  501.704  107.402  501.704  107.402   0.0000   0.0000   32.780   3.8262   32.780   3.8262 -0.000000 0.000000 
1 1 1   21   19    1 o   17.735   2.6760  164.594   40.449   84.656   67.759  208.852   50.418   13.906   4.6593   21.564   2.6332 -7.657448 5.351921 
1 1 1   21   19    2 o   55.741   1.8331  1397.31   90.485  1515.81  128.073  1279.20  127.857   58.131   2.4812   53.351   2.6990 4.779469 3.666183 
1 1 1   21   19    3 o   33.119   1.8836  503.635   53.313  448.650   85.310  538.869   68.290   31.543   3.0459   34.695   2.2167 -3.152357 3.767104 
1 1 1   21   19    4 o   44.976   1.9613  907.169   75.982  920.755  123.818  898.962   96.232   45.176   3.0867   44.776   2.4204 0.4002724 3.922516 
1 1 1   21   19    5 o   29.784   1.6601  398.114   43.622  341.945   60.893  457.326   62.522   27.606   2.4842   31.962   2.2030 -4.355450 3.320281 
1 1 1   21   19    6 o   34.438   1.8768  527.082   55.528  510.104   69.675  556.638   91.929   33.736   2.3259   35.141   2.9462 -1.404915 3.753666 
1 1 1   21   19    7 o   16.409   2.3348  125.458   32.355  122.995   41.925  129.086   50.878   16.261   3.0146   16.556   3.5662 -0.2949219 4.669617 
1 1 1   21   19    8 o   27.550   1.7218  340.267   42.070  317.688   58.390  364.642   60.667   26.596   2.4725   28.504   2.3970 -1.907568 3.443675 
1 1 1   21   19    9 o   22.009   1.6835  221.424   32.184  193.517   48.945  242.682   42.717   20.735   2.6584   23.283   2.0662 -2.547979 3.366977 
1 1 1   21   19   10 o   61.716   2.5343  1735.72  127.543  1733.15  231.117  1736.84  152.940   61.369   4.2413   62.063   2.7753 -0.6940346 5.068589 
1 1 1   21   19   11 o   20.105   2.0899  190.853   35.171  223.552   47.351  150.611   52.529   22.300   2.3913   17.909   3.4281 4.390900 4.179771 
1 1 1   21   19   12 o   13.624   1.7010   80.185   17.875   96.103   35.412   74.742   20.706   14.324   2.8840   12.924   1.8044 1.400233 3.401907 
1 1 1   21   19   13 f   21.463   1.8309  207.577   33.172  210.376   56.571  206.111   40.951   21.514   2.9613   21.412   2.1539 0.1018238 3.661781 
1 1 1   21   19   14 o   33.922   1.8624  534.664   50.404  488.227   92.568  554.235   60.094   32.695   3.1886   35.148   1.9255 -2.453468 3.724863 
1 1 1   21   19   15 o   29.384   1.5319  396.791   38.984  440.632   51.740  339.218   59.292   31.353   1.8585   27.415   2.4356 3.937368 3.063721 
1 1 1   21   19   16 o   10.691   2.9208   26.375   27.312   72.547   80.070   20.296   29.055   13.507   5.0132   7.8749   2.9988 5.632559 5.841678 
1 1 1   21   19   17 o   23.853   2.5042  224.908   44.642  338.155  100.759  197.247   49.796   26.862   4.2243   20.844   2.6904 6.017849 5.008311 
1 1 1   21   19   18 o   18.470   2.9281  140.153   37.506  202.994   92.998  127.947   40.987   20.166   5.1695   16.774   2.7518 3.391264 5.856294 
1 1 1   21   19   19 o   17.958   3.3287  169.286   53.578  112.291   94.761  196.067   64.957   15.659   5.5013   20.257   3.7493 -4.598576 6.657496 
1 1 1   21   20    1 o   16.687   2.5565  145.418   33.412   91.997   65.586  164.142   38.829   14.239   4.5738   19.135   2.2853 -4.895463 5.112928 
1 1 1   21   20    2 o   28.451   1.8194  358.538   45.223  392.789   71.841  336.058   58.201   29.536   2.7392   27.365   2.3952 2.171244 3.638741 
1 1 1   21   20    3 o   63.320   2.3153  1814.91  125.221  1821.75  207.579  1811.00  157.006   63.240   3.6966   63.400   2.7889 -0.1602592 4.630684 
1 1 1   21   20    4 o   19.711   2.4685  189.050   36.346  199.331   42.428  160.701   70.454   21.085   2.2662   18.336   4.3861 2.748314 4.936989 
1 1 1   21   20    5 o   27.479   1.6228  338.736   39.566  339.632   54.953  337.772   57.013   27.523   2.2486   27.436   2.3403 0.8667564E-01 3.245508 
1 1 1   21   20    6 o   19.920   1.8501  179.658   32.508  198.358   45.290  159.788   46.687   21.014   2.4272   18.825   2.7930 2.188787 3.700271 
1 1 1   21   20    7 o   33.980   1.7181  519.015   51.799  523.661   72.043  514.042   74.531   34.146   2.3761   33.813   2.4823 0.3327789 3.436266 
1 1 1   21   20    8 o   25.248   1.6931  286.482   37.875  312.293   54.248  261.934   52.905   26.368   2.3170   24.129   2.4693 2.238342 3.386114 
1 1 1   21   20    9 o   43.197   1.7831  839.825   68.351  806.579   94.761  875.881   98.684   42.307   2.5225   44.087   2.5209 -1.780483 3.566233 
1 1 1   21   20   10 o   32.046   2.5910  484.776   65.178  441.868  122.421  501.750   76.998   30.764   4.4816   33.329   2.6018 -2.565075 5.182072 
1 1 1   21   20   11 o   21.798   2.8383  228.706   38.975  217.063   97.868  230.901   42.490   20.930   5.2695   22.666   2.1112 -1.735157 5.676663 
1 1 1   21   20   12 o   39.617   1.8110  712.044   55.809  704.661  109.035  714.665   64.963   39.302   3.1244   39.933   1.8321 -0.6305542 3.621942 
1 1 1   21   20   13 o   39.396   1.7603  678.635   56.576  758.134  105.311  646.381   67.078   40.846   2.9037   37.947   1.9907 2.898479 3.520544 
1 1 1   21   20   14 o   33.093   1.5485  487.382   44.560  521.025   71.563  466.078   56.947   33.974   2.3722   32.211   1.9910 1.762989 3.097011 
1 1 1   21   20   15 o   24.234   1.6544  271.940   34.178  237.778   54.636  293.905   43.809   22.886   2.6886   25.581   1.9287 -2.695335 3.308824 
1 1 1   21   20   16 f   16.248   2.1110  123.933   29.303  123.126   40.449  124.824   42.508   16.209   2.9178   16.287   3.0515 -0.7816124E-01 4.221946 
1 1 1   21   20   17 o   11.584   1.5664   65.422   19.091  133.999   26.375 -10.0393   27.667   17.288   1.7181   5.8787   2.6195 11.40963 3.132723 
1 1 1   21   21    0 o   35.985   3.8753  603.331  120.194  603.331  120.194   0.0000   0.0000   35.985   3.8753   35.985   3.8753 -0.000000 0.000000 
1 1 1   21   21    1 o   60.731   2.7353  1688.88  146.091  1681.76  193.638  1698.28  222.580   60.713   3.5919   60.749   4.1263 -0.3665161E-01 5.470644 
1 1 1   21   21    2 o   67.843   2.9326  2081.68  176.661   0.0000   0.0000  2081.68  176.661  ?   ?    67.843   2.9326      ?      ? 
1 1 1   21   21    3 o   56.448   1.8752  1437.50   93.936  1482.44  132.315  1391.83  133.384   57.355   2.5981   55.541   2.7046 1.814686 3.750325 
1 1 1   21   21    4 o   35.657   1.5678  575.479   49.140  530.365   73.061  612.746   66.404   34.338   2.3962   36.977   2.0224 -2.639771 3.135621 
1 1 1   21   21    5 f   63.920   1.9616  1847.19  111.331  1824.88  156.667  1869.94  158.235   63.529   2.7773   64.311   2.7710 -0.7821579 3.923224 
1 1 1   21   21    6 o   16.638   2.0247  126.977   29.281  119.267   40.478  135.439   42.407   15.975   2.9627   17.302   2.7604 -1.326497 4.049348 
1 1 1   21   21    7 o   33.146   1.5887  497.810   46.041  472.646   70.565  516.465   60.756   32.369   2.4551   33.924   2.0170 -1.554436 3.177371 
1 1 1   21   21    8 o   41.026   2.4420  759.667   88.960  759.667   88.960   0.0000   0.0000   41.026   2.4420  ?   ?       ?      ? 
1 1 1   21   21    9 o   73.023   2.1186  2429.56  137.241  2515.44  192.605  2340.97  195.605   74.383   2.9162   71.663   3.0740 2.719368 4.237125 
1 1 1   21   21   10 o   39.910   1.5616  733.877   52.155  662.435   87.725  772.935   64.864   38.274   2.5813   41.547   1.7583 -3.272255 3.123210 
1 1 1   21   21   11 o   42.525   1.8496  810.664   69.839   0.0000   0.0000  810.664   69.839  ?   ?    42.525   1.8496      ?      ? 
1 1 1   21   21   12 o   41.900   1.7614  771.616   58.277  844.046  113.994  745.988   67.807   43.025   2.9838   40.775   1.8728 2.250336 3.522892 
1 1 1   21   21   13 o   37.517   1.4908  639.269   45.979  618.076   81.574  649.137   55.664   36.957   2.4858   38.077   1.6464 -1.119823 2.981555 
1 1 1   21   21   14 o   53.880   1.5931  1307.06   74.835  1321.76  117.784  1297.12   96.910   54.055   2.4540   53.705   2.0322 0.3494835 3.186191 
1 1 1   21   21   15 o   23.274   1.3195  242.964   26.779  244.795   42.096  241.720   34.707   23.323   2.0327   23.225   1.6829 0.9783173E-01 2.638958 
1 1 1   21   21   16 f   16.195   2.4277  120.327   32.950  104.772   41.283  147.628   54.694   14.834   3.2260   17.555   3.6286 -2.720990 4.855329 
1 1 1   21   22    0 o   60.209   3.6409  1656.12  193.021   0.0000   0.0000  1656.12  193.021   60.209   3.6409   60.209   3.6409 -0.000000 0.000000 
1 1 1   21   22    1 o   32.477   2.3539  475.855   66.447  450.836   84.741  515.792  107.065   31.467   3.0329   33.487   3.6007 -2.020233 4.707789 
1 1 1   21   22    2 o   22.772   2.8203  270.325   50.818  330.232   64.077  168.771   83.427   27.005   2.6722   18.539   4.9675 8.465801 5.640684 
1 1 1   21   22    3 o   57.774   2.3302  1429.09  110.664  1793.39  207.488  1284.27  130.825   62.335   3.7486   53.212   2.7688 9.122997 4.660321 
1 1 1   21   22    4 o   74.091   2.1371  2500.13  140.596  2517.56  198.941  2482.74  198.723   74.355   3.0132   73.827   3.0314 0.5271301 4.274228 
1 1 1   21   22    5 o   39.640   1.9960  716.236   68.000  700.973  110.316  725.590   86.358   39.184   3.1706   40.096   2.4256 -0.9116440 3.992016 
1 1 1   21   22    6 o   36.929   1.7283  616.609   56.561  579.229   80.594  652.887   79.397   35.801   2.5352   38.057   2.3496 -2.255432 3.456590 
1 1 1   21   22    7 o   18.043   2.8293  157.995   40.551  163.746   47.352  142.175   78.530   18.997   2.8072   17.090   4.9131 1.906565 5.658527 
1 1 1   21   22    8 o   19.866   2.1122  185.875   35.240  232.499   49.439  137.720   50.244   22.689   2.4540   17.044   3.4386 5.645130 4.224493 
1 1 1   21   22    9 o   29.439   1.9480  412.923   45.523  441.790   54.666  347.619   82.223   31.363   1.9630   27.515   3.3654 3.848120 3.896071 
1 1 1   21   22   10 o   34.404   1.7966  536.165   50.545  535.734   91.233  536.356   60.715   34.261   2.9989   34.548   1.9792 -0.2864151 3.593167 
1 1 1   21   22   11 o   52.642   1.9867  1256.78   83.223  1268.82  157.568  1252.12   98.009   52.535   3.3778   52.748   2.0925 -0.2132874 3.973433 
1 1 1   21   22   12 o   77.388   2.5411  2656.91  146.530  2979.81  313.053  2566.32  165.816   79.479   4.4359   75.297   2.4801 4.182312 5.082106 
1 1 1   21   22   13 o   7.3920   2.0618   14.089   20.146   6.8227   28.817   21.035   28.174   6.9366   2.8696   7.8475   2.9614 -0.9109154 4.123669 
1 1 1   21   23    0 o   6.4292   3.7683   22.297   36.140   0.0000   0.0000   22.297   36.140   6.4292   3.7683   6.4292   3.7683 -0.000000 0.000000 
1 1 1   21   23    1 o   59.192   2.2719  1586.19  115.071  1544.09  143.842  1661.01  191.777   58.329   2.7773   60.056   3.5963 -1.727425 4.543853 
1 1 1   21   23    2 o   28.471   2.3985  393.177   53.554  423.512   64.056  322.742   97.609   30.640   2.3545   26.302   4.1794 4.337339 4.796959 
1 1 1   21   23    3 o   28.219   2.6588  376.252   62.446  393.734   77.253  343.296  106.070   29.401   2.9591   27.037   4.4182 2.364311 5.317616 
1 1 1   21   23    4 o   30.094   2.3724  388.099   55.844  476.358  113.445  359.872   64.156   31.995   3.9932   28.192   2.5628 3.802282 4.744865 
1 1 1   21   23    5 o   31.677   1.7255  453.819   48.518  442.049   68.816  465.452   68.414   31.260   2.4793   32.095   2.4006 -0.8354225 3.451032 
1 1 1   21   23    6 f   36.925   2.3166  631.406   67.428  638.842   79.320  612.032  128.029   37.604   2.3755   36.246   3.9779 1.357826 4.633256 
1 1 1   21   23    7 o   19.504   1.8992  172.860   32.758  153.816   45.915  192.602   46.750   18.389   2.8121   20.620   2.5533 -2.231737 3.798322 
1 1 1   21   23    8 o   28.611   1.7388  370.321   44.164  380.088   62.589  360.635   62.327   28.993   2.4312   28.230   2.4865 0.7634144 3.477546 
1 1 1   21   23    9 o   8.5235   2.3401   14.982   26.342  -5.7175   34.846   42.587   40.241   6.8940   3.0106   10.153   3.5833 -3.258865 4.680136 
1 1 1   21   23   10 o   16.318   2.1630  137.898   27.096   93.553   49.444  156.931   32.393   13.953   3.8604   18.684   1.9525 -4.730413 4.326070 
1 1 1   21   23   11 o   43.976   1.5603  861.320   58.703  915.091   98.275  831.492   73.196   44.941   2.4627   43.010   1.9166 1.931221 3.120616 
1 1 1   21   24    0 o   20.750   3.2103  218.760   49.547  228.657   83.609  213.404   61.512   20.642   5.2768   20.858   3.6577 -0.000000 0.000000 
1 1 1   21   24    1 o   32.850   2.0457  505.375   57.093  548.826   73.045  437.146   91.532   34.856   2.3601   30.843   3.3421 4.012901 4.091432 
1 1 1   21   24    2 o   28.296   2.0037  365.776   49.069  370.713   63.033  358.182   78.175   28.621   2.4803   27.971   3.1475 0.6494484 4.007327 
1 1 1   21   24    3 o   29.529   1.7640  395.978   46.045  354.745   65.275  436.816   64.960   27.963   2.6289   31.096   2.3527 -3.132824 3.527926 
1 1 1   21   24    4 o   16.174   2.9529  106.115   40.476   72.309   47.691  193.181   76.536   12.458   3.8879   19.889   4.4455 -7.431063 5.905756 
1 1 1   21   24    5 o   25.013   3.3226  303.858   70.903  328.315  105.088  283.421   96.063   25.935   4.7379   24.090   4.6594 1.845242 6.645146 
1 1 1   21   24    6 o   18.511   2.0116  156.108   33.048  159.593   47.636  152.875   45.887   18.706   2.8680   18.316   2.8215 0.3900623 4.023227 
1 1 1   21   24    7 o   19.061   1.9319  165.289   32.667  155.513   45.688  175.514   46.725   18.476   2.7849   19.647   2.6784 -1.170938 3.863879 
1 1 1   22    0    0 o   20.799   3.3464  206.740   57.003  206.740   57.003   0.0000   0.0000   20.799   3.3464   20.799   3.3464 -0.000000 0.000000 
1 1 1   22    0    1 o   76.978   4.0107  2669.22  272.437  2669.22  272.437   0.0000   0.0000   76.978   4.0107   76.978   4.0107 -0.000000 0.000000 
1 1 1   22    0    2 o  100.655   3.3908  4534.57  302.273  4534.57  302.273   0.0000   0.0000  100.655   3.3908  100.655   3.3908 -0.000000 0.000000 
1 1 1   22    0    3 o   66.709   2.5813  1990.03  152.381  1990.03  152.381   0.0000   0.0000   66.709   2.5813   66.709   2.5813 -0.000000 0.000000 
1 1 1   22    0    4 o   51.102   2.2744  1168.81  102.737  1168.81  102.737   0.0000   0.0000   51.102   2.2744   51.102   2.2744 -0.000000 0.000000 
1 1 1   22    0    5 o   6.4927   3.2628   27.621   23.140   27.621   23.140   0.0000   0.0000   6.4927   3.2628   6.4927   3.2628 -0.000000 0.000000 
1 1 1   22    0    7 o  110.448   5.2222  5518.92  509.543  5518.92  509.543   0.0000   0.0000  110.448   5.2222  110.448   5.2222 -0.000000 0.000000 
1 1 1   22    0    8 o   36.488   2.9873  605.275   95.293  605.275   95.293   0.0000   0.0000   36.488   2.9873   36.488   2.9873 -0.000000 0.000000 
1 1 1   22    0    9 o   25.817   2.9904  308.821   66.156  308.821   66.156   0.0000   0.0000   25.817   2.9904   25.817   2.9904 -0.000000 0.000000 
1 1 1   22    0   10 f   65.973   3.6769  1962.92  213.861  1962.92  213.861   0.0000   0.0000   65.973   3.6769   65.973   3.6769 -0.000000 0.000000 
1 1 1   22    0   11 o   96.911   3.3127  4208.08  284.308  4208.08  284.308   0.0000   0.0000   96.911   3.3127   96.911   3.3127 -0.000000 0.000000 
1 1 1   22    0   12 o   65.135   2.5687  1899.10  148.039  1899.10  148.039   0.0000   0.0000   65.135   2.5687   65.135   2.5687 -0.000000 0.000000 
1 1 1   22    0   13 o   15.312   2.2959  111.141   29.147  111.141   29.147   0.0000   0.0000   15.312   2.2959   15.312   2.2959 -0.000000 0.000000 
1 1 1   22    0   14 o   66.804   2.6290  1998.46  155.398  1998.46  155.398   0.0000   0.0000   66.804   2.6290   66.804   2.6290 -0.000000 0.000000 
1 1 1   22    0   15 o   86.750   2.6011  3287.31  189.863  3083.48  231.834  3702.44  330.857   82.914   3.1593   90.585   4.1330 -0.000000 0.000000 
1 1 1   22    0   16 o   51.803   2.0154  1219.58   87.691  1247.82  109.454  1168.96  146.535   52.771   2.3464   50.835   3.2776 -0.000000 0.000000 
1 1 1   22    0   17 o   4.4176   2.7428   5.7943   21.559   5.7943   21.559   0.0000   0.0000   4.4176   2.7428   4.4176   2.7428 -0.000000 0.000000 
1 1 1   22    0   18 o   24.877   2.2544  282.488   48.858  282.488   48.858   0.0000   0.0000   24.877   2.2544   24.877   2.2544 -0.000000 0.000000 
1 1 1   22    0   19 o   70.312   2.4719  2257.72  142.297  2304.73  172.939  2159.17  250.384   71.693   2.7256   68.931   4.1246 -0.000000 0.000000 
1 1 1   22    0   20 o   82.599   3.0932  3110.19  223.791  2685.93  314.242  3546.79  318.782   76.694   4.6537   88.504   4.0761 -0.000000 0.000000 
1 1 1   22    0   21 o   48.837   2.4112  1082.52  103.027  970.480  142.536  1205.09  149.089   46.117   3.5283   51.556   3.2874 -0.000000 0.000000 
1 1 1   22    0   22 o   11.134   3.1867   81.435   32.877   95.014   40.468   55.072   56.386   13.054   3.9949   9.2136   4.9661 -0.000000 0.000000 
1 1 1   22    0   23 o   32.717   1.6466  479.484   46.995  431.966   62.531  541.154   71.238   30.853   2.3124   34.581   2.3448 -0.000000 0.000000 
1 1 1   22    0   24 o   56.428   2.1512  1402.61  101.342  1325.01  123.235  1564.71  178.110   54.223   2.5727   58.632   3.4484 -0.000000 0.000000 
1 1 1   22    0   25 o   4.5699   2.2360 -16.1169   16.848 -19.5776   17.958   9.3152   48.682   2.7386   1.9233   6.4012   4.0372 -0.000000 0.000000 
1 1 1   22    0   26 o   9.1926   3.1437   48.927   25.880   42.079   29.307   73.177   55.151   7.9850   3.7184   10.400   5.0701 -0.000000 0.000000 
1 1 1   22    0   27 o   2.3338   1.6136  -9.1543   11.362  -9.1543   11.362   0.0000   0.0000   2.3338   1.6136   2.3338   1.6136 -0.000000 0.000000 
1 1 1   22    0   28 o   7.8049   4.6366   32.044   56.037   32.044   56.037   0.0000   0.0000   7.8049   4.6366   7.8049   4.6366 -0.000000 0.000000 
1 1 1   22    1    0 f   41.915   2.1473  787.571   79.439  787.571   79.439   0.0000   0.0000   41.915   2.1473   41.915   2.1473 -0.000000 0.000000 
1 1 1   22    1    1 o   31.886   1.3005  453.126   36.761  482.841   51.998  423.433   51.978   32.935   1.7780   30.837   1.8983 2.098217 2.600954 
1 1 1   22    1    2 o   64.746   1.7914  1873.31  102.742  2030.68  145.747  1717.86  144.854   67.465   2.4330   62.026   2.6301 5.439056 3.582821 
1 1 1   22    1    3 o   15.008   1.5001  107.096   17.966  118.499   22.381   86.430   30.130   16.321   1.5444   13.694   2.5722 2.626429 3.000248 
1 1 1   22    1    4 o  103.352   3.4965  4843.91  320.664  4645.40  453.566  5042.29  453.407  101.190   5.0480  105.515   4.8394 -4.325455 6.992984 
1 1 1   22    1    5 o   96.532   3.0381  4379.74  239.439  4708.92  293.475  3724.39  414.088  102.521   3.2238   90.543   5.1505 11.97764 6.076251 
1 1 1   22    1    6 o   58.133   2.4283  1522.89  124.406  1740.59  176.311  1307.02  175.565   62.331   3.1856   53.934   3.6659 8.396755 4.856649 
1 1 1   22    1    7 o   42.435   2.1379  807.660   80.289  885.421  113.787  730.556  113.305   44.489   2.8804   40.381   3.1600 4.108517 4.275791 
1 1 1   22    1    8 o   41.312   2.1241  764.912   77.817  723.286  110.394  806.023  109.710   40.183   3.0940   42.441   2.9112 -2.257641 4.248273 
1 1 1   22    1    9 o   56.341   3.3477  1424.30  167.475   0.0000   0.0000  1424.30  167.475  ?   ?    56.341   3.3477      ?      ? 
1 1 1   22    1   10 o  147.094   6.7556 10036.82  882.352   0.0000   0.0000 10036.82  882.352  ?   ?   147.094   6.7556      ?      ? 
1 1 1   22    1   11 o   59.130   2.1997  1621.65  106.749  1722.67  130.788  1420.05  184.759   62.108   2.3716   56.153   3.7055 5.955349 4.399461 
1 1 1   22    1   12 o   26.247   1.3280  318.136   29.017  272.835   48.613  343.210   36.166   24.724   2.2144   27.771   1.4666 -3.047348 2.656013 
1 1 1   22    1   13 o   61.714   1.7868  1703.38   97.876  1748.92  137.968  1657.23  138.870   62.552   2.4840   60.876   2.5691 1.676025 3.573596 
1 1 1   22    1   14 o   40.111   1.8925  755.012   54.486  661.024  115.761  781.758   61.753   38.327   3.4015   41.895   1.6600 -3.567307 3.784949 
1 1 1   22    1   15 o   35.831   1.3779  566.643   43.140  604.807   68.214  541.204   55.692   36.814   2.0868   34.847   1.7999 1.966515 2.755738 
1 1 1   22    1   16 o   28.318   1.3940  354.894   34.562  374.189   54.151  341.631   44.896   28.952   2.1064   27.683   1.8264 1.269558 2.787974 
1 1 1   22    1   17 o   89.704   2.2420  3623.48  178.575  3642.73  253.236  3604.45  251.856   89.941   3.1709   89.467   3.1703 0.4735336 4.483912 
1 1 1   22    1   18 o   60.527   1.7733  1641.71   95.298  1614.31  134.006  1669.74  135.552   60.014   2.5147   61.039   2.5010 -1.024815 3.546622 
1 1 1   22    1   19 o   52.352   1.3589  1223.78   63.142  1220.53   90.529  1226.86   88.114   52.280   1.9502   52.424   1.8929 -0.1443253 2.717756 
1 1 1   22    1   20 o   21.915   1.1546  214.204   22.463  209.048   31.789  219.345   31.747   21.651   1.6536   22.180   1.6120 -0.5292702 2.309292 
1 1 1   22    1   21 o   17.307   1.5692  136.575   22.428  141.202   27.387  127.154   39.083   17.788   1.7339   16.825   2.6160 0.9628448 3.138459 
1 1 1   22    1   22 o   27.789   1.9207  353.941   44.760  368.250   55.573  327.518   75.520   28.671   2.1829   26.907   3.1609 1.763889 3.841425 
1 1 1   22    1   23 o   56.160   1.4138  1412.94   70.436  1346.88   99.827  1478.44   99.397   54.840   2.0501   57.480   1.9475 -2.640133 2.827606 
1 1 1   22    1   24 o   14.688   1.6658   97.159   21.723   95.403   30.753   98.907   30.688   14.554   2.3797   14.823   2.3316 -0.2690868 3.331591 
1 1 1   22    1   25 o   39.798   1.5066  711.528   52.089  709.183   67.038  715.102   82.748   39.767   1.8985   39.829   2.3398 -0.6234741E-01 3.013120 
1 1 1   22    1   26 o   6.9511   1.9927   10.646   18.322   14.868   21.905   0.8128   33.430   6.8236   2.6025   7.0786   3.0184 -0.2550201 3.985431 
1 1 1   22    1   27 o   53.125   2.5055  1277.62  118.187  1277.62  118.187   0.0000   0.0000   53.125   2.5055  ?   ?       ?      ? 
1 1 1   22    1   28 o   9.0788   2.1004   35.188   20.182   49.680   28.616   20.845   28.468   10.302   2.9670   7.8551   2.9738 2.447368 4.200792 
1 1 1   22    2    1 o  183.784   4.0566 15406.11  661.978 15277.87  936.214 15534.33  936.143  182.998   5.7616  184.570   5.7121 -1.571960 8.113225 
1 1 1   22    2    2 o   36.011   1.3923  574.571   44.371  614.463   66.128  541.903   59.842   37.140   2.0052   34.882   1.9321 2.257526 2.784546 
1 1 1   22    2    3 o   76.882   1.9806  2642.25  135.185  2585.30  191.395  2698.94  190.967   76.049   2.8343   77.715   2.7674 -1.665825 3.961276 
1 1 1   22    2    4 o  108.616   3.6013  5296.67  347.326  5296.67  347.326   0.0000   0.0000  108.616   3.6013  ?   ?       ?      ? 
1 1 1   22    2    5 o   67.907   2.6115  2072.90  157.282  2197.44  223.244  1950.17  221.625   69.955   3.5940   65.860   3.7898 4.094826 5.222962 
1 1 1   22    2    6 o   52.353   2.0063  1258.00   87.815  1331.17  109.228  1124.26  147.667   54.632   2.2517   50.073   3.3212 4.558971 4.012521 
1 1 1   22    2    7 o  114.961   2.6685  5944.48  272.401  5959.88  385.721  5929.16  384.746  115.110   3.7738  114.812   3.7740 0.2971344 5.337076 
1 1 1   22    2    8 o   25.393   1.6622  267.252   36.081  211.412   44.397  375.861   61.919   21.768   2.2970   29.018   2.4031 -7.249868 3.324303 
1 1 1   22    2    9 o   88.756   3.1054  3529.64  244.740   0.0000   0.0000  3529.64  244.740  ?   ?    88.756   3.1054      ?      ? 
1 1 1   22    2   11 o   15.231   1.7462   89.649   18.489  133.822   44.393   80.379   20.337   17.027   3.0481   13.435   1.7048 3.592699 3.492495 
1 1 1   22    2   12 o   28.110   1.4281  351.758   34.701  355.063   55.991  349.697   44.218   28.203   2.2358   28.017   1.7774 0.1859589 2.856238 
1 1 1   22    2   13 f   58.760   1.5780  1534.55   80.607  1574.35  128.478  1508.72  103.516   59.354   2.4378   58.165   2.0043 1.188759 3.155920 
1 1 1   22    2   14 o   24.018   1.5664  238.598   27.546  292.048   61.859  225.378   30.764   25.536   2.7281   22.499   1.5399 3.036530 3.132709 
1 1 1   22    2   15 o  107.380   2.5642  5205.56  244.058  4870.00  346.033  5537.71  344.273  103.874   3.7517  110.885   3.4966 -7.011391 5.128469 
1 1 1   22    2   16 o   48.964   1.5024  1076.99   63.714  1039.56  101.050  1101.69   82.087   48.221   2.3600   49.706   1.8598 -1.485569 3.004787 
1 1 1   22    2   17 o   64.443   1.8403  1865.11  105.051  1723.91  149.008  2004.65  148.126   61.988   2.7072   66.898   2.4936 -4.909851 3.680651 
1 1 1   22    2   18 o   62.415   1.8083  1746.36  100.211  1776.72  142.721  1716.83  140.739   62.951   2.5533   61.879   2.5615 1.072041 3.616670 
1 1 1   22    2   19 o   63.574   1.7046  1836.04   93.431  1694.77  147.980  1929.68  120.483   61.437   2.7126   65.712   2.0649 -4.274879 3.409110 
1 1 1   22    2   20 o   11.304   1.7804   71.550   16.399   26.792   32.880   86.371   18.921   8.6874   3.2149   13.921   1.5307 -5.233419 3.560702 
1 1 1   22    2   21 o   61.836   2.2775  1749.74  116.549  1665.37  203.278  1791.05  142.252   60.505   3.7837   63.166   2.5362 -2.661404 4.555075 
1 1 1   22    2   22 o   53.699   2.4080  1307.89  114.734  1379.60  164.245  1239.55  160.342   55.154   3.3538   52.245   3.4563 2.908596 4.816022 
1 1 1   22    2   23 o   30.064   1.6500  405.935   44.043  402.599   62.543  409.218   62.033   29.939   2.3527   30.189   2.3141 -0.2507973 3.300032 
1 1 1   22    2   24 o   28.728   2.1061  385.290   49.395  403.618   60.056  346.971   86.840   29.952   2.2581   27.504   3.5557 2.447895 4.212173 
1 1 1   22    2   25 o   42.158   1.4675  791.021   52.853  826.055   88.465  771.575   65.909   42.812   2.3271   41.503   1.7885 1.309185 2.934970 
1 1 1   22    2   26 o   31.345   1.4845  434.146   40.313  477.443   65.784  408.109   51.014   32.538   2.2769   30.153   1.9054 2.385021 2.968963 
1 1 1   22    2   27 o   6.8195   1.9880   7.5097   19.117   0.3872   31.723   11.571   23.956   6.8757   2.9363   6.7633   2.6809 0.1123824 3.976065 
1 1 1   22    2   28 o   46.345   1.6426  965.380   67.371  1041.85  100.404  902.748   90.863   47.993   2.3561   44.697   2.2894 3.295689 3.285162 
1 1 1   22    3    0 o   23.717   2.1513  256.325   44.450  256.325   44.450   0.0000   0.0000   23.717   2.1513   23.717   2.1513 -0.000000 0.000000 
1 1 1   22    3    1 o   30.566   1.4389  416.299   39.042  414.092   55.797  418.416   54.648   30.485   2.0613   30.647   2.0082 -0.1615677 2.877794 
1 1 1   22    3    2 o   79.719   2.5025  2853.51  166.883  2857.08  204.425  2846.38  288.949   79.936   2.8801   79.501   4.0932 0.4355774 5.004930 
1 1 1   22    3    3 o   50.740   1.5847  1147.82   71.390  1127.64  100.246  1168.59  101.692   50.288   2.2450   51.193   2.2371 -0.9057426 3.169359 
1 1 1   22    3    4 o   91.418   3.1656  3743.13  256.962  3743.13  256.962   0.0000   0.0000   91.418   3.1656  ?   ?       ?      ? 
1 1 1   22    3    5 o   60.549   2.0993  1628.02  107.208  1601.10  131.859  1680.50  184.144   59.888   2.4796   61.209   3.3881 -1.321541 4.198524 
1 1 1   22    3    6 f   58.141   2.1917  1576.10  104.611  1698.01  128.794  1339.77  179.332   61.688   2.3513   54.593   3.6994 7.094246 4.383412 
1 1 1   22    3    7 o   61.347   2.1412  1674.72  110.071  1716.65  191.265  1653.95  134.593   61.834   3.4836   60.860   2.4906 0.9735374 4.282310 
1 1 1   22    3    8 o   73.383   1.9499  2410.42  126.819  2236.88  179.019  2585.25  179.682   70.711   2.8512   76.055   2.6607 -5.344490 3.899824 
1 1 1   22    3    9 o  114.308   3.2968  5931.18  314.961  5897.46  545.253  5948.07  385.843  113.661   5.4026  114.956   3.7800 -1.294998 6.593698 
1 1 1   22    3   10 o   55.826   2.3839  1391.66  118.170   0.0000   0.0000  1391.66  118.170  ?   ?    55.826   2.3839      ?      ? 
1 1 1   22    3   11 o   65.023   2.5438  1890.22  146.874   0.0000   0.0000  1890.22  146.874  ?   ?    65.023   2.5438      ?      ? 
1 1 1   22    3   12 o   34.892   1.6399  564.468   48.033  472.597   78.437  619.593   60.758   32.496   2.7184   37.289   1.8350 -4.793171 3.279743 
1 1 1   22    3   13 o   10.533   2.3431   44.737   20.946   57.257   46.267   41.509   23.491   11.563   3.8498   9.5029   2.6722 2.059924 4.686293 
1 1 1   22    3   14 o   20.432   1.8812  177.646   29.566  205.732   61.076  169.050   33.789   21.395   3.2149   19.469   1.9546 1.926170 3.762443 
1 1 1   22    3   15 o   43.741   1.7374  885.989   58.822  792.296  112.922  920.879   68.909   42.018   3.0266   45.465   1.7069 -3.447502 3.474792 
1 1 1   22    3   16 o   57.240   1.5882  1473.76   78.411  1422.24  125.738  1506.54  100.303   56.369   2.5121   58.110   1.9439 -1.741100 3.176395 
1 1 1   22    3   17 o   67.060   1.8795  2017.77  111.877  1982.10  159.266  2052.52  157.190   66.464   2.6987   67.656   2.6166 -1.191704 3.758912 
1 1 1   22    3   18 o   30.509   1.2855  415.343   34.816  414.018   49.732  416.616   48.756   30.459   1.8388   30.558   1.7969 -0.9893417E-01 2.570967 
1 1 1   22    3   19 o   23.171   1.4813  242.792   29.745  226.164   46.602  254.223   38.639   22.475   2.3352   23.868   1.8232 -1.392693 2.962615 
1 1 1   22    3   20 o   23.515   1.4414  238.566   29.307  285.123   48.628  212.009   36.727   25.243   2.1695   21.787   1.8985 3.455814 2.882900 
1 1 1   22    3   21 o   33.902   2.2487  520.867   67.478  552.079   93.847  487.458   97.094   34.986   3.0210   32.819   3.3318 2.166904 4.497488 
1 1 1   22    3   22 o   28.087   2.3328  353.934   58.179  353.934   58.179   0.0000   0.0000   28.087   2.3328  ?   ?       ?      ? 
1 1 1   22    3   23 o   28.125   1.5240  353.361   37.333  347.743   48.143  361.835   59.128   27.872   1.9453   28.378   2.3466 -0.5062027 3.048017 
1 1 1   22    3   24 o   22.144   1.5490  217.325   29.700  234.684   48.389  206.833   37.620   22.817   2.3884   21.472   1.9731 1.344999 3.098016 
1 1 1   22    3   25 o   18.968   1.5105  157.878   22.860  170.718   43.896  153.100   26.778   19.435   2.5436   18.502   1.6300 0.9335442 3.021045 
1 1 1   22    3   26 o   33.357   1.4890  489.871   42.920  547.217   70.736  456.456   53.996   34.828   2.2873   31.886   1.9071 2.941952 2.978058 
1 1 1   22    3   27 o   58.033   1.8299  1525.68   94.252  1586.61  135.493  1468.55  131.196   59.159   2.5793   56.908   2.5963 2.251350 3.659791 
1 1 1   22    4    0 o   20.524   2.1265  193.314   37.800  193.314   37.800   0.0000   0.0000   20.524   2.1265   20.524   2.1265 -0.000000 0.000000 
1 1 1   22    4    1 o   52.955   1.6388  1251.44   76.961  1329.81  109.249  1174.22  108.436   54.608   2.2531   51.301   2.3804 3.307003 3.277630 
1 1 1   22    4    2 o  104.690   3.0643  4952.84  268.086  4966.47  328.292  4925.56  464.463  105.197   3.5146  104.183   5.0207 1.013947 6.128613 
1 1 1   22    4    3 o   51.282   1.6211  1173.60   73.674  1267.91  104.907  1081.83  103.490   53.324   2.2156   49.241   2.3669 4.083210 3.242125 
1 1 1   22    4    4 o   55.156   2.1936  1444.50   98.239  1604.07  121.238  1139.42  167.639   59.969   2.2768   50.343   3.7502 9.625877 4.387221 
1 1 1   22    4    5 o   76.746   2.4995  2698.47  159.441  2808.01  196.232  2485.66  273.512   79.248   2.7887   74.244   4.1489 5.003738 4.998960 
1 1 1   22    4    6 o   35.295   1.6769  536.073   48.623  506.139   57.844  608.161   89.764   33.706   1.9327   36.883   2.7409 -3.176971 3.353765 
1 1 1   22    4    7 o   12.958   1.2497   74.709   14.373   76.817   20.688   72.742   19.983   13.134   1.7739   12.782   1.7607 0.3527956 2.499374 
1 1 1   22    4    8 o   28.897   1.8426  382.022   44.328  346.477   75.519  400.707   54.752   27.812   3.0580   29.982   2.0566 -2.170223 3.685282 
1 1 1   22    4    9 o   88.016   4.4237  3506.00  345.723   0.0000   0.0000  3506.00  345.723  ?   ?    88.016   4.4237      ?      ? 
1 1 1   22    4   10 o   35.047   1.6720  545.199   43.639  554.709   91.739  542.418   49.612   35.188   2.9361   34.906   1.6007 0.2817726 3.344060 
1 1 1   22    4   11 o   50.700   2.0449  1183.57   86.110  1250.51  106.400  1056.49  146.599   52.924   2.2641   48.476   3.4058 4.448280 4.089710 
1 1 1   22    4   12 o   46.980   1.8098  983.782   64.349  992.968  131.882  980.911   73.720   47.036   3.1577   46.924   1.7693 0.1123619 3.619583 
1 1 1   22    4   13 o   91.299   2.5932  3729.51  210.229   0.0000   0.0000  3729.51  210.229  ?   ?    91.299   2.5932      ?      ? 
1 1 1   22    4   14 o  122.915   3.5978  6967.32  366.876  6759.08  639.166  7069.64  448.032  120.852   5.9563  124.978   4.0373 -4.126122 7.195624 
1 1 1   22    4   15 o   54.514   2.0010  1331.55   82.365  1332.90  168.942  1331.13   94.336   54.396   3.4977   54.633   1.9446 -0.2367592 4.001964 
1 1 1   22    4   16 o   26.215   1.8013  301.168   32.277  318.370   76.774  297.475   35.574   26.588   3.2519   25.843   1.5503 0.7453060 3.602560 
1 1 1   22    4   17 o   40.329   2.0252  765.642   62.855  659.321  120.271  805.591   73.723   38.182   3.5475   42.477   1.9546 -4.295200 4.050348 
1 1 1   22    4   18 o   32.631   1.9235  460.651   51.152  522.067   95.742  436.117   60.512   34.033   3.1683   31.229   2.1822 2.803747 3.847077 
1 1 1   22    4   19 o   65.237   2.1590  1887.36  106.916  1976.34  219.850  1859.80  122.360   65.985   3.7523   64.489   2.1368 1.496468 4.318054 
1 1 1   22    4   20 o   82.361   2.1634  3057.14  158.154  3128.62  227.522  2990.30  219.994   83.285   3.0766   81.437   3.0423 1.847740 4.326779 
1 1 1   22    4   21 o   65.123   2.6859  1932.60  155.221  1868.23  220.351  1996.00  218.689   64.011   3.8768   66.234   3.7184 -2.222382 5.371817 
1 1 1   22    4   22 o   13.683   1.8497   86.793   18.432   84.085   38.829   87.580   20.942   13.361   3.2939   14.006   1.6839 -0.6455212 3.699376 
1 1 1   22    4   23 o   27.104   1.4853  329.457   32.560  329.350   59.992  329.502   38.767   27.045   2.4982   27.163   1.6073 -0.1182690 2.970602 
1 1 1   22    4   24 o   9.2723   2.1953   35.253   20.489   45.276   34.900   29.981   25.310   10.137   3.3421   8.4076   2.8475 1.729412 4.390643 
1 1 1   22    4   25 o   10.746   1.8712   53.273   17.770   43.108   23.747   66.209   26.787   9.6165   2.6806   11.875   2.6114 -2.258966 3.742347 
1 1 1   22    4   26 o   39.722   1.5877  711.686   55.364  710.224   84.838  712.771   73.066   39.639   2.4103   39.804   2.0673 -0.1646156 3.175446 
1 1 1   22    4   27 o   8.8994   2.2911   28.251   22.625   40.299   38.395   21.841   28.004   9.9001   3.4995   7.8987   2.9582 2.001422 4.582266 
1 1 1   22    5    0 o   24.269   1.8326  266.315   38.974  266.315   38.974   0.0000   0.0000   24.269   1.8326   24.269   1.8326 -0.000000 0.000000 
1 1 1   22    5    1 o   58.762   1.7221  1541.11   89.853  1559.32  127.478  1523.14  126.670   59.108   2.4289   58.417   2.4420 0.6914368 3.444256 
1 1 1   22    5    2 o   60.781   1.5829  1635.43   83.861  1709.78  133.157  1586.55  107.962   61.894   2.4229   59.668   2.0377 2.226322 3.165852 
1 1 1   22    5    3 o  112.932   3.3159  5852.02  311.497  6007.24  382.321  5545.53  537.241  115.596   3.7248  110.267   5.4871 5.329857 6.631865 
1 1 1   22    5    4 o   16.846   2.0756  134.816   28.742  150.360   36.564  109.680   46.497   18.361   2.2428   15.332   3.4933 3.028442 4.151237 
1 1 1   22    5    5 o   28.436   1.8804  382.797   43.915  431.067   54.967  297.623   73.017   31.103   1.9903   25.770   3.1910 5.332792 3.760818 
1 1 1   22    5    6 o   48.564   1.9153  1045.41   77.322  1029.33   93.746  1079.61  136.749   48.041   2.1976   49.086   3.1375 -1.044216 3.830601 
1 1 1   22    5    7 o   45.597   1.5634  927.229   63.292  939.288   90.117  915.490   88.913   45.889   2.2116   45.304   2.2102 0.5849457 3.126722 
1 1 1   22    5    8 f   92.678   2.3135  3871.85  189.020  3349.52  267.638  4391.66  266.993   86.345   3.4908   99.011   3.0369 -12.66606 4.626935 
1 1 1   22    5    9 o   44.912   1.7783  904.892   58.796  895.079  124.712  907.697   66.670   44.673   3.1440   45.152   1.6629 -0.4784508 3.556656 
1 1 1   22    5   10 o   88.670   2.7077  3543.26  200.536  3554.26  348.567  3537.83  245.174   88.537   4.4338   88.804   3.1093 -0.2664642 5.415364 
1 1 1   22    5   11 o  112.016   2.4628  5722.00  237.714  5295.79  377.224  6002.73  306.151  108.313   3.9222  115.720   2.9795 -7.406822 4.925582 
1 1 1   22    5   12 o   27.673   1.8299  344.426   42.301  336.827   73.101  348.251   51.866   27.406   3.0039   27.939   2.0907 -0.5328884 3.659875 
1 1 1   22    5   13 o   74.192   1.8462  2464.61  119.145  2458.20  188.268  2468.89  153.880   74.051   2.8633   74.332   2.3314 -0.2814941 3.692382 
1 1 1   22    5   14 o   90.665   2.7850  3725.94  210.402  3687.51  366.029  3744.91  257.129   90.029   4.5788   91.302   3.1716 -1.273163 5.569962 
1 1 1   22    5   15 o   19.101   1.5557  163.112   25.521  162.327   41.711  163.582   32.265   19.049   2.4660   19.152   1.8973 -0.1029453 3.111378 
1 1 1   22    5   16 f   35.802   1.7957  546.800   48.291  626.832  103.068  524.290   54.663   37.318   3.1104   34.286   1.7955 3.032722 3.591458 
1 1 1   22    5   17 o   51.940   2.1792  1252.42   90.177  1126.81  165.456  1305.49  107.556   49.857   3.7374   54.022   2.2422 -4.165081 4.358407 
1 1 1   22    5   18 f   37.291   1.6881  616.389   55.322  665.967   85.768  581.065   72.396   38.545   2.5059   36.036   2.2625 2.509022 3.376184 
1 1 1   22    5   19 o   98.311   3.0431  4442.66  247.407  4357.90  434.924  4483.21  300.820   97.072   5.0458   99.549   3.4032 -2.477257 6.086223 
1 1 1   22    5   20 o   35.341   3.1962  564.107  100.297   0.0000   0.0000  564.107  100.297  ?   ?    35.341   3.1962      ?      ? 
1 1 1   22    5   21 o   36.036   2.2045  581.763   70.540   0.0000   0.0000  581.763   70.540  ?   ?    36.036   2.2045      ?      ? 
1 1 1   22    5   22 o   65.259   2.1496  1908.40  124.560   0.0000   0.0000  1908.40  124.560  ?   ?    65.259   2.1496      ?      ? 
1 1 1   22    5   23 o   31.983   2.0536  482.481   43.389  434.391  103.042  492.845   47.837   30.754   3.7734   33.212   1.6221 -2.458509 4.107284 
1 1 1   22    5   24 o   47.985   2.1600  1087.26   75.157  980.926  158.071  1118.33   85.432   46.042   3.8664   49.928   1.9271 -3.885117 4.320037 
1 1 1   22    5   25 o   38.461   1.7721  690.107   54.841  615.179   98.649  723.621   65.975   36.747   3.0234   40.176   1.8494 -3.429043 3.544157 
1 1 1   22    5   26 o   52.876   2.1936  1244.78   95.762  1371.28  173.716  1189.56  114.776   54.494   3.5901   51.258   2.5218 3.235989 4.387270 
1 1 1   22    5   27 o   29.551   3.8034  406.281   99.801  406.281   99.801   0.0000   0.0000   29.551   3.8034  ?   ?       ?      ? 
1 1 1   22    6    0 o  166.428   5.2051 12485.36  767.493 12485.36  767.493   0.0000   0.0000  166.428   5.2051  166.428   5.2051 -0.000000 0.000000 
1 1 1   22    6    1 o   65.425   1.8334  1912.83  106.466  1965.47  150.092  1859.52  151.045   66.338   2.5480   64.512   2.6368 1.826302 3.666787 
1 1 1   22    6    2 o   32.207   1.3217  448.612   37.107  533.639   59.862  395.553   47.288   34.609   1.9479   29.805   1.7868 4.804090 2.643329 
1 1 1   22    6    3 o   58.130   2.0413  1479.47  100.049  1614.20  174.101  1413.04  122.250   60.001   3.2678   56.260   2.4472 3.741497 4.082569 
1 1 1   22    6    4 o   41.968   1.8054  806.443   64.851  875.076   83.632  702.932  102.706   44.303   2.1260   39.633   2.9185 4.669731 3.610709 
1 1 1   22    6    5 o   61.188   2.5072  1672.08  136.220  1672.08  136.220   0.0000   0.0000   61.188   2.5072  ?   ?       ?      ? 
1 1 1   22    6    6 o   70.413   1.9008  2216.37  118.841  2222.89  168.801  2209.96  167.342   70.514   2.6960   70.312   2.6804 0.2026138 3.801638 
1 1 1   22    6    7 f   32.966   2.0585  535.002   53.491  622.731   65.966  366.554   91.407   37.379   1.9875   28.552   3.6054 8.827263 4.116936 
1 1 1   22    6    8 o   96.204   2.7495  4001.19  225.467  3603.90  276.735  4785.59  388.849   89.540   3.4807  102.867   4.2571 -13.32719 5.498929 
1 1 1   22    6    9 f   55.588   1.9079  1356.65   81.960  1435.82  164.741  1330.61   94.483   56.542   3.2813   54.634   1.9476 1.907906 3.815776 
1 1 1   22    6   10 o   87.470   2.7519  3502.56  199.295  3310.08  346.676  3597.56  243.564   85.379   4.5729   89.561   3.0627 -4.181992 5.503759 
1 1 1   22    6   11 o   14.070   1.7165   90.475   20.582   86.849   31.820   93.082   26.987   13.696   2.7125   14.444   2.1041 -0.7486925 3.432932 
1 1 1   22    6   12 o   43.634   1.4307  859.970   53.200  809.980   87.262  889.541   67.115   42.581   2.3080   44.687   1.6914 -2.106232 2.861384 
1 1 1   22    6   13 o   48.591   1.9683  1051.77   80.002  1076.39  139.445  1039.69   97.676   48.939   3.2089   48.243   2.2802 0.6963043 3.936576 
1 1 1   22    6   14 f   91.442   2.2801  3759.48  185.073  3696.85  263.488  3820.47  260.013   90.673   3.2726   92.210   3.1756 -1.537498 4.560131 
1 1 1   22    6   15 o   28.689   1.3196  368.458   33.488  346.040   48.529  388.839   46.271   27.846   1.9627   29.532   1.7645 -1.686466 2.639264 
1 1 1   22    6   16 o   80.899   2.6197  2950.54  177.888  3007.46  307.292  2921.85  218.158   81.224   4.2607   80.574   3.0492 0.6501007 5.239433 
1 1 1   22    6   17 o   45.305   1.5918  920.577   63.609  896.988   94.914  939.810   85.704   44.755   2.3884   45.855   2.1049 -1.099876 3.183541 
1 1 1   22    6   18 o   49.260   1.7088  1095.29   74.147  963.156  106.753  1218.44  103.064   46.334   2.5947   52.186   2.2242 -5.852043 3.417544 
1 1 1   22    6   19 o   39.622   2.0266  696.061   65.464  733.305  120.456  680.450   77.986   40.261   3.3695   38.984   2.2529 1.276703 4.053279 
1 1 1   22    6   20 f   36.793   1.9665  605.040   64.246   0.0000   0.0000  605.040   64.246  ?   ?    36.793   1.9665      ?      ? 
1 1 1   22    6   21 o   45.799   2.3029  940.748   93.651   0.0000   0.0000  940.748   93.651  ?   ?    45.799   2.3029      ?      ? 
1 1 1   22    6   22 o   15.951   2.4723  139.716   23.155   82.263   69.064  146.991   24.577   13.751   4.7035   18.151   1.5249 -4.400064 4.944527 
1 1 1   22    6   23 f   44.760   2.0260  914.202   64.289  898.552  142.766  918.183   72.002   44.232   3.6350   45.288   1.7905 -1.055531 4.052045 
1 1 1   22    6   24 f   35.902   1.8970  546.323   47.640  646.932  112.669  524.420   52.571   37.578   3.3767   34.226   1.7298 3.352024 3.794000 
1 1 1   22    6   25 o   22.381   1.9140  221.735   28.720  235.915   69.890  218.854   31.503   22.645   3.4757   22.117   1.6041 0.5281563 3.828046 
1 1 1   22    6   26 o   38.670   2.1704  679.123   67.517  693.644  125.867  673.256   80.001   38.725   3.6605   38.615   2.3332 0.1101036 4.340885 
1 1 1   22    7    0 o   59.727   2.1597  1607.59  107.481  1617.20  132.204  1588.87  184.589   60.114   2.4865   59.340   3.5319 -0.000000 0.000000 
1 1 1   22    7    1 o   33.788   1.1628  508.324   34.776  505.839   51.201  510.452   47.383   33.708   1.7106   33.868   1.5756 -0.1603889 2.325674 
1 1 1   22    7    2 o  102.240   2.7072  4561.17  215.982  5010.24  431.073  4410.65  249.567  105.181   4.6156   99.298   2.8305 5.882889 5.414371 
1 1 1   22    7    3 o   56.350   1.6782  1417.83   83.652  1582.82  119.787  1260.78  116.871   59.564   2.2648   53.136   2.4771 6.428848 3.356389 
1 1 1   22    7    4 o   45.195   2.2469  911.211   90.170  911.211   90.170   0.0000   0.0000   45.195   2.2469  ?   ?       ?      ? 
1 1 1   22    7    5 o   97.152   3.3994  4284.48  293.245  4277.65  415.529  4291.25  413.898   97.069   4.8210   97.235   4.7938 -0.1662140 6.798723 
1 1 1   22    7    6 o  101.042   2.4887  4589.71  223.063  4611.46  309.052  4566.06  322.282  101.321   3.4352  100.762   3.6021 0.5583267 4.977480 
1 1 1   22    7    7 f   43.186   1.4561  834.286   55.559  862.235   75.695  801.643   81.806   43.983   1.9382   42.388   2.1735 1.594822 2.912129 
1 1 1   22    7    8 o   59.413   1.6221  1590.61   83.160  1511.49  132.626  1641.87  106.753   58.141   2.5690   60.684   1.9812 -2.542858 3.244180 
1 1 1   22    7    9 o   64.785   2.1888  1851.21  119.015  1979.55  208.143  1788.86  145.069   66.324   3.5343   63.247   2.5832 3.077206 4.377687 
1 1 1   22    7   10 o   43.628   1.9309  895.518   62.949  770.403  125.862  937.255   72.694   41.390   3.4246   45.866   1.7849 -4.475700 3.861860 
1 1 1   22    7   11 o   68.189   1.7624  2102.19  103.723  1975.08  164.741  2185.67  133.506   66.400   2.7942   69.978   2.1486 -3.578087 3.524738 
1 1 1   22    7   12 o   54.003   1.5678  1304.61   73.114  1292.54  117.709  1312.19   93.294   53.762   2.4658   54.244   1.9370 -0.4819489 3.135572 
1 1 1   22    7   13 o  106.550   2.6034  5136.40  245.359  4657.82  348.741  5605.48  345.266  101.534   3.8682  111.567   3.4852 -10.03334 5.206707 
1 1 1   22    7   14 o   52.668   1.9526  1238.62   78.702  1253.39  158.716  1233.81   90.629   52.747   3.3888   52.590   1.9408 0.1568451 3.905166 
1 1 1   22    7   15 o   93.302   2.8162  4029.16  196.917  3806.35  401.026  4099.95  226.044   90.993   4.9634   95.611   2.6626 -4.617615 5.632464 
1 1 1   22    7   16 o   59.057   2.3439  1623.28  111.908  1449.82  199.866  1702.49  135.065   56.472   3.9858   61.642   2.4676 -5.169903 4.687839 
1 1 1   22    7   17 o   25.389   2.1740  296.867   42.341  277.062   83.234  303.781   49.180   24.711   3.7934   26.068   2.1247 -1.357468 4.347934 
1 1 1   22    7   18 o   17.381   1.8786  137.220   28.017  112.088   38.488  165.549   40.863   15.542   2.8954   19.221   2.3943 -3.678291 3.757113 
1 1 1   22    7   19 o   13.485   2.6382   68.833   28.456  123.649   61.433   53.860   32.108   16.152   4.2324   10.817   3.1509 5.335403 5.276458 
1 1 1   22    7   20 o   23.389   1.8152  244.343   37.698   0.0000   0.0000  244.343   37.698  ?   ?    23.389   1.8152      ?      ? 
1 1 1   22    7   21 o   29.178   1.9555  363.862   41.281  418.877   92.834  350.302   46.088   30.361   3.4435   27.994   1.8541 2.366955 3.910938 
1 1 1   22    7   22 o   67.010   2.3008  2037.51  115.203  2050.63  239.464  2033.55  131.410   66.715   4.0423   67.304   2.1989 -0.5884933 4.601673 
1 1 1   22    7   23 o   34.387   1.9472  511.952   48.657  579.173  108.220  494.920   54.474   35.543   3.4290   33.231   1.8461 2.311829 3.894386 
1 1 1   22    7   24 o   72.388   2.3546  2352.78  130.171  2489.71  265.236  2309.34  149.401   73.205   4.0805   71.572   2.3508 1.632393 4.709210 
1 1 1   22    7   25 o   15.386   2.5036  135.908   24.581   63.506   71.414  145.638   26.180   12.735   4.7330   18.037   1.6346 -5.301810 5.007293 
1 1 1   22    7   26 o   23.237   4.3668  261.175   86.791  261.175   86.791   0.0000   0.0000   23.237   4.3668  ?   ?       ?      ? 
1 1 1   22    8    0 o   93.942   2.7236  3855.90  216.475  3611.51  265.884  4336.43  372.832   89.765   3.3463   98.118   4.2981 -0.000000 0.000000 
1 1 1   22    8    1 o   35.194   1.1683  553.486   36.337  579.047   49.787  524.349   53.156   36.072   1.5544   34.316   1.7445 1.756359 2.336519 
1 1 1   22    8    2 o   51.479   1.4983  1184.38   66.996  1194.90   86.430  1168.54  106.043   51.790   1.8795   51.168   2.3340 0.6220322 2.996650 
1 1 1   22    8    3 o   59.431   2.1166  1661.80   95.244  1744.64  110.740  1426.38  186.687   62.565   1.9934   56.297   3.7346 6.267586 4.233279 
1 1 1   22    8    4 o   16.653   1.7301  123.494   25.582  123.494   25.582   0.0000   0.0000   16.653   1.7301  ?   ?       ?      ? 
1 1 1   22    8    5 o   85.748   2.7128  3326.98  193.831  3352.43  236.987  3275.57  336.881   86.472   3.0865   85.024   4.4622 1.447540 5.425645 
1 1 1   22    8    6 o   36.911   1.2435  590.354   40.169  713.789   63.643  508.621   51.788   40.028   1.7906   33.793   1.7259 6.234894 2.486950 
1 1 1   22    8    7 o   54.294   1.5115  1291.28   71.472  1434.90  115.000  1200.90   91.231   56.690   2.2846   51.898   1.9797 4.791622 3.023024 
1 1 1   22    8    8 o   33.766   1.6209  521.198   46.390  465.452   75.786  554.603   58.666   32.256   2.6460   35.277   1.8729 -3.020508 3.241769 
1 1 1   22    8    9 o   76.345   2.3897  2656.21  139.862  2547.81  277.342  2693.18  161.964   75.041   4.1623   77.649   2.3491 -2.608795 4.779434 
1 1 1   22    8   10 o   40.548   1.3811  735.603   47.007  725.575   80.656  740.761   57.847   40.308   2.2535   40.787   1.5973 -0.4789124 2.762164 
1 1 1   22    8   11 o   27.612   1.3257  344.277   29.567  329.302   54.027  350.680   35.327   27.153   2.2408   28.071   1.4173 -0.9178009 2.651428 
1 1 1   22    8   12 o  154.205   4.0713 10883.67  479.847 11137.92  967.028 10800.63  552.690  153.910   7.0760  154.500   4.0287 -0.5907593 8.142509 
1 1 1   22    8   13 o   51.217   2.0139  1165.85   76.899  1196.06  161.587  1157.00   87.434   51.503   3.5333   50.930   1.9334 0.5730019 4.027713 
1 1 1   22    8   14 o   59.081   2.4871  1563.23  130.475   0.0000   0.0000  1563.23  130.475  ?   ?    59.081   2.4871      ?      ? 
1 1 1   22    8   15 o   50.729   2.1043  1142.88   87.183  1195.50  159.656  1120.52  104.068   51.424   3.4965   50.034   2.3425 1.390907 4.208628 
1 1 1   22    8   16 o   21.235   2.7377  212.901   49.218  184.064   75.884  233.840   64.664   19.696   4.4445   22.774   3.1978 -3.077181 5.475322 
1 1 1   22    8   17 o   89.840   2.8522  3645.68  215.141  3767.84  372.502  3584.53  263.539   90.603   4.6302   89.077   3.3319 1.525841 5.704417 
1 1 1   22    8   18 o   20.744   1.9664  167.768   22.311  228.715   73.356  161.555   23.421   22.444   3.6809   19.045   1.3849 3.398336 3.932853 
1 1 1   22    8   19 o   57.954   2.5281  1507.77  130.096   0.0000   0.0000  1507.77  130.096  ?   ?    57.954   2.5281      ?      ? 
1 1 1   22    8   20 o   59.342   2.5546  1583.06  134.610   0.0000   0.0000  1583.06  134.610  ?   ?    59.342   2.5546      ?      ? 
1 1 1   22    8   21 f   14.690   2.4897  114.595   22.668   66.795   69.710  120.248   23.971   12.968   4.6997   16.411   1.6450 -3.442574 4.979313 
1 1 1   22    8   22 o   20.915   2.5051  224.673   29.298  176.467   80.311  232.074   31.466   19.037   4.7629   22.793   1.5547 -3.756332 5.010191 
1 1 1   22    8   23 o   23.537   1.6192  256.105   32.279  225.721   52.530  274.538   40.914   22.328   2.6496   24.746   1.8620 -2.418297 3.238399 
1 1 1   22    8   24 o   12.981   2.5192   87.307   26.586   35.045   68.714   96.508   28.831   11.323   4.5238   14.639   2.2180 -3.315620 5.038326 
1 1 1   22    8   25 o   28.769   2.6136  387.132   65.293  360.593  101.368  405.949   85.358   27.779   4.1096   29.759   3.2302 -1.980412 5.227152 
1 1 1   22    8   26 o   25.584   3.0521  339.685   62.688  211.450   97.516  430.000   81.838   20.504   5.3129   30.664   3.0057 -10.15994 6.104213 
1 1 1   22    9    0 o   7.2124   2.6524   32.442   24.687   4.8405   41.276   47.815   30.805   5.8008   3.6831   8.6240   3.8177 -0.000000 0.000000 
1 1 1   22    9    1 o   67.790   1.7096  2055.95  100.656  2068.99  129.764  2036.26  159.487   68.103   2.1459   67.476   2.6619 0.6269913 3.419116 
1 1 1   22    9    2 o   95.661   2.1162  4068.54  177.582  3903.92  231.734  4302.75  276.407   93.392   2.7944   97.930   3.1787 -4.538246 4.232370 
1 1 1   22    9    3 o   91.016   2.6552  3809.71  184.755  3889.15  214.101  3578.04  365.617   93.265   2.5853   88.767   4.6386 4.497459 5.310419 
1 1 1   22    9    4 o   75.475   2.4091  2659.16  137.902  2759.88  159.945  2367.42  272.215   78.622   2.2911   72.328   4.2386 6.294403 4.818167 
1 1 1   22    9    5 o   56.753   2.1622  1492.07  102.586  1605.19  128.329  1291.82  170.749   59.940   2.4112   53.567   3.5898 6.372723 4.324430 
1 1 1   22    9    6 o   23.713   1.2190  249.510   25.618  267.853   37.606  233.627   34.993   24.523   1.7270   22.903   1.7207 1.620008 2.437948 
1 1 1   22    9    7 o   84.185   2.1663  3182.98  161.669  2990.98  229.502  3372.11  227.778   81.633   3.1662   86.738   2.9575 -5.105103 4.332598 
1 1 1   22    9    8 o  102.539   3.1104  4836.23  263.847  4575.61  459.472  4964.46  322.281  100.032   5.1729  105.045   3.4552 -5.013039 6.220718 
1 1 1   22    9    9 o   43.591   1.6938  784.566   58.481  995.355  117.489  715.139   67.428   47.132   2.8073   40.050   1.8960 7.081833 3.387641 
1 1 1   22    9   10 o   35.043   1.4941  547.141   40.682  550.083   80.125  546.118   47.222   35.061   2.5737   35.024   1.5184 0.3678894E-01 2.988239 
1 1 1   22    9   11 o   44.091   1.9080  887.339   59.799  842.182  131.538  899.103   67.138   43.256   3.4247   44.927   1.6830 -1.671021 3.815903 
1 1 1   22    9   12 o   29.265   2.2065  426.690   43.479  320.893   96.029  453.971   48.764   26.612   4.0638   31.918   1.7206 -5.306065 4.413085 
1 1 1   22    9   13 o   37.964   2.0151  666.848   54.827  613.446  118.224  681.479   61.884   36.837   3.6144   39.092   1.7828 -2.255238 4.030210 
1 1 1   22    9   14 o   68.004   2.4242  2174.38  121.568  1932.24  249.348  2249.88  139.238   65.078   4.3151   70.930   2.2108 -5.852577 4.848432 
1 1 1   22    9   15 o   33.338   2.2350  497.191   66.162   0.0000   0.0000  497.191   66.162  ?   ?    33.338   2.2350      ?      ? 
1 1 1   22    9   16 o   66.653   2.7361  2016.88  161.622  2040.79  236.590  1995.96  221.309   66.980   3.9780   66.326   3.7577 0.6539841 5.472206 
1 1 1   22    9   17 o   6.6699   1.8949  -2.8602   17.920 -20.3150   22.357   28.508   29.971   4.7261   2.1986   8.6137   3.0868 -3.887585 3.789735 
1 1 1   22    9   18 o   50.851   2.0553  1184.29   87.519  1102.60  148.359  1227.89  108.387   49.355   3.3853   52.348   2.3318 -2.992950 4.110671 
1 1 1   22    9   19 o   65.430   2.6864  1926.20  156.075   0.0000   0.0000  1926.20  156.075  ?   ?    65.430   2.6864      ?      ? 
1 1 1   22    9   20 o   16.456   1.3968  119.601   19.060  125.533   33.997  116.882   23.018   16.728   2.2889   16.184   1.6018 0.5437298 2.793683 
1 1 1   22    9   21 o   41.291   1.9618  743.981   57.219  815.592  131.290  727.190   63.575   42.259   3.4989   40.323   1.7756 1.936295 3.923641 
1 1 1   22    9   22 o   53.527   2.0720  1260.17   81.796  1380.33  176.826  1227.45   92.260   54.761   3.6366   52.294   1.9869 2.466656 4.143946 
1 1 1   22    9   23 o   44.192   2.1507  913.231   65.980  849.841  148.258  928.886   73.678   42.854   3.8962   45.531   1.8224 -2.676445 4.301356 
1 1 1   22    9   24 o   55.155   2.6170  1398.94  127.745  1527.66  190.174  1293.10  172.443   57.436   3.7289   52.875   3.6729 4.560452 5.234046 
1 1 1   22    9   25 o   14.507   4.8756   96.914   74.199   96.914   74.199   0.0000   0.0000   14.507   4.8756  ?   ?       ?      ? 
1 1 1   22    9   26 o   41.099   3.3204  777.961  121.173   0.0000   0.0000  777.961  121.173  ?   ?    41.099   3.3204      ?      ? 
1 1 1   22   10    0 o   53.497   2.4541  1297.68  114.984  1257.30  168.572  1332.81  157.242   52.656   3.6455   54.338   3.2865 -0.000000 0.000000 
1 1 1   22   10    1 o   49.227   2.0298  1069.78   83.054  1041.80  100.446  1130.26  147.676   48.297   2.3422   50.156   3.3159 -1.859177 4.059697 
1 1 1   22   10    2 o   60.490   1.6232  1630.54   85.314  1649.85  135.757  1617.93  109.678   60.751   2.5167   60.229   2.0508 0.5212288 3.246451 
1 1 1   22   10    3 o   55.906   2.1737  1416.14   99.127  1438.93  119.262  1365.22  178.278   56.757   2.3664   55.056   3.6468 1.701725 4.347321 
1 1 1   22   10    4 o   54.789   2.1000  1436.08   86.354  1529.35  100.479  1172.51  168.902   58.573   1.9320   51.005   3.7294 7.567451 4.200076 
1 1 1   22   10    5 o   11.252   1.4052   59.919   13.238   81.702   18.513   37.124   18.938   13.548   1.5389   8.9556   2.3515 4.592344 2.810306 
1 1 1   22   10    6 o   63.125   1.8526  1788.18  103.448  1622.95  147.113  1949.79  145.494   60.207   2.7518   66.043   2.4810 -5.836441 3.705142 
1 1 1   22   10    7 o   33.693   1.5651  509.999   46.531  461.439   67.323  554.414   64.385   32.135   2.3593   35.251   2.0570 -3.116116 3.130109 
1 1 1   22   10    8 o   60.972   2.0538  1658.78  111.189   0.0000   0.0000  1658.78  111.189  ?   ?    60.972   2.0538      ?      ? 
1 1 1   22   10    9 f  103.702   2.8773  4821.48  264.941   0.0000   0.0000  4821.48  264.941  ?   ?   103.702   2.8773      ?      ? 
1 1 1   22   10   10 o   27.990   1.6944  377.594   38.290  274.694   64.153  434.533   47.722   24.749   2.9193   31.230   1.7209 -6.480696 3.388736 
1 1 1   22   10   11 o   98.739   2.9263  4478.84  220.631  4308.82  439.581  4536.09  255.089   96.919   5.1079  100.559   2.8568 -3.640030 5.852582 
1 1 1   22   10   12 o   46.035   1.8563  889.902   62.583  1059.14  139.572  847.312   70.017   48.485   3.2419   43.586   1.8091 4.899155 3.712566 
1 1 1   22   10   13 o  156.711   4.2866 11436.92  523.066 11615.75  1020.83 11373.25  609.101  155.566   7.3902  157.855   4.3455 -2.289749 8.573116 
1 1 1   22   10   14 o   46.655   2.1913  1044.74   71.337  875.625  155.172  1090.06   80.329   43.885   3.9821   49.425   1.8304 -5.540089 4.382655 
1 1 1   22   10   15 o   37.395   1.6974  614.963   55.792  710.825   86.725  547.276   72.874   39.829   2.4523   34.961   2.3475 4.867569 3.394737 
1 1 1   22   10   16 o   52.434   3.3627  1243.33  156.560   0.0000   0.0000  1243.33  156.560  ?   ?    52.434   3.3627      ?      ? 
1 1 1   22   10   17 o   13.186   2.7535   77.593   30.364   79.420   65.586   77.095   34.257   13.547   4.5838   12.825   3.0523 0.7219095 5.507065 
1 1 1   22   10   18 o   41.265   2.3292  763.451   85.343   0.0000   0.0000  763.451   85.343  ?   ?    41.265   2.3292      ?      ? 
1 1 1   22   10   19 o   32.582   2.3103  476.237   66.840   0.0000   0.0000  476.237   66.840  ?   ?    32.582   2.3103      ?      ? 
1 1 1   22   10   20 o   34.763   2.1685  578.938   49.326  500.716  117.224  595.768   54.375   33.006   3.9998   36.519   1.6768 -3.512836 4.337054 
1 1 1   22   10   21 o   36.802   2.0411  600.658   54.172  639.015  119.940  590.828   60.718   37.295   3.6218   36.310   1.8833 0.9857979 4.082175 
1 1 1   22   10   22 o   50.274   2.3068  1207.56   82.980  1064.27  176.362  1248.31   94.040   47.820   4.1535   52.728   2.0086 -4.908680 4.613647 
1 1 1   22   10   23 o   43.117   2.3353  886.391   78.112  777.120  147.776  928.758   92.017   40.846   4.0745   45.389   2.2832 -4.543068 4.670583 
1 1 1   22   10   24 o   11.396   2.9720   49.933   36.827   47.327   70.415   50.914   43.208   11.933   4.6359   10.859   3.7203 1.074531 5.944066 
1 1 1   22   10   25 o   19.417   3.1412  188.712   51.869  164.696   84.969  202.978   65.487   18.195   5.0701   20.640   3.7097 -2.444466 6.282321 
1 1 1   22   11    0 o   39.657   1.7191  704.468   59.458  681.579   78.374  735.504   91.261   38.926   2.2855   40.387   2.5687 -0.000000 0.000000 
1 1 1   22   11    1 o   26.899   1.2453  322.002   29.718  329.931   43.120  314.828   41.015   27.213   1.7846   26.585   1.7375 0.6276703 2.490676 
1 1 1   22   11    2 f   85.881   2.1832  3309.71  166.446  3391.66  235.479  3227.89  235.301   86.955   3.0498   84.808   3.1247 2.146965 4.366349 
1 1 1   22   11    3 o   74.569   2.0213  2494.31  133.538  2297.12  188.383  2693.48  189.322   71.577   2.9640   77.560   2.7490 -5.982857 4.042574 
1 1 1   22   11    4 o   48.219   1.9763  1013.66   80.603  954.864   98.597  1132.14  139.953   46.223   2.4023   50.214   3.1388 -3.991337 3.952606 
1 1 1   22   11    5 f   60.938   1.7875  1660.62   96.702  1681.24  138.451  1640.98  135.125   61.305   2.5434   60.572   2.5124 0.7330132 3.575027 
1 1 1   22   11    6 o   66.858   1.8784  2001.40  111.503  1991.74  158.688  2010.82  156.710   66.694   2.6796   67.023   2.6332 -0.3283691 3.756886 
1 1 1   22   11    7 o   87.432   3.1471  3433.92  244.326   0.0000   0.0000  3433.92  244.326  ?   ?    87.432   3.1471      ?      ? 
1 1 1   22   11    8 o   50.237   1.9229  1125.36   85.776   0.0000   0.0000  1125.36   85.776  ?   ?    50.237   1.9229      ?      ? 
1 1 1   22   11    9 o   63.395   2.2916  1860.70  107.504  1708.72  221.672  1907.43  122.928   61.423   4.0644   65.368   2.1179 -3.945091 4.583107 
1 1 1   22   11   10 o   65.749   2.3479  2011.55  113.815  1829.92  235.195  2067.08  130.057   63.472   4.1731   68.025   2.1532 -4.553375 4.695853 
1 1 1   22   11   11 o   24.958   2.3369  307.411   37.557  250.254   85.530  321.065   41.803   23.083   4.3320   26.832   1.7545 -3.749285 4.673825 
1 1 1   22   11   12 o   33.660   2.2347  561.587   51.423  430.185  111.884  596.778   57.900   30.744   4.0984   36.576   1.7828 -5.831860 4.469373 
1 1 1   22   11   13 o   80.271   2.5100  2899.82  151.937  2945.20  312.777  2885.81  173.823   80.282   4.3877   80.260   2.4391 0.2126312E-01 5.020014 
1 1 1   22   11   14 o   75.803   2.6953  2673.90  166.059  2437.25  295.294  2783.35  200.822   72.928   4.5601   78.677   2.8746 -5.748665 5.390536 
1 1 1   22   11   15 o   24.386   2.4169  278.495   42.257  262.081   87.259  283.524   48.299   23.597   4.3239   25.174   2.1607 -1.577374 4.833701 
1 1 1   22   11   16 o   52.762   3.7694  1265.58  176.594  1265.58  176.594   0.0000   0.0000   52.762   3.7694  ?   ?       ?      ? 
1 1 1   22   11   17 o   44.333   2.1993  880.152   86.575   0.0000   0.0000  880.152   86.575  ?   ?    44.333   2.1993      ?      ? 
1 1 1   22   11   18 o   14.765   3.1176  102.191   39.591   0.0000   0.0000  102.191   39.591  ?   ?    14.765   3.1176      ?      ? 
1 1 1   22   11   19 o   24.211   1.4200  256.507   28.263  278.271   51.610  247.183   33.779   24.892   2.3350   23.531   1.6167 1.361622 2.840042 
1 1 1   22   11   20 o   31.796   1.5714  454.894   40.155  453.295   74.695  455.544   47.621   31.673   2.6559   31.919   1.6802 -0.2459183 3.142781 
1 1 1   22   11   21 f   57.078   2.2122  1463.97   93.116  1527.44  198.805  1446.14  105.392   57.434   3.8983   56.722   2.0925 0.7114754 4.424376 
1 1 1   22   11   22 o   34.530   2.1950  559.629   49.938  519.397  119.713  568.105   54.947   33.441   4.0316   35.619   1.7373 -2.178463 4.390012 
1 1 1   22   11   23 o   61.073   4.1176  1743.51  223.296  1743.51  223.296   0.0000   0.0000   61.073   4.1176  ?   ?       ?      ? 
1 1 1   22   11   24 o   14.130   4.9286   88.945   75.991   88.945   75.991   0.0000   0.0000   14.130   4.9286  ?   ?       ?      ? 
1 1 1   22   12    0 o   95.341   2.9131  4151.17  231.346  4264.19  285.665  3935.78  394.360   97.521   3.3076   93.160   4.7964 -0.000000 0.000000 
1 1 1   22   12    1 o   48.457   1.3246  1045.26   56.949  999.543   78.820  1095.19   82.373   47.350   1.8747   49.564   1.8717 -2.213932 2.649109 
1 1 1   22   12    2 o   29.409   1.7263  353.896   38.438  327.221   43.377  451.415   82.938   27.096   1.8029   31.723   2.9444 -4.627272 3.452515 
1 1 1   22   12    3 o   18.907   1.3037  159.670   21.816  144.523   30.805  174.909   30.899   18.002   1.9271   19.812   1.7564 -1.809685 2.607444 
1 1 1   22   12    4 o   44.114   1.5923  869.146   62.231  949.302   89.051  792.640   87.000   46.111   2.1750   42.118   2.3263 3.993263 3.184691 
1 1 1   22   12    5 o   26.186   1.4331  305.761   32.797  306.773   51.157  305.054   42.735   26.212   2.1980   26.160   1.8397 0.5135345E-01 2.866286 
1 1 1   22   12    6 o  109.355   3.4438  5618.58  306.291  5031.74  540.697  5895.87  371.677  104.376   5.8340  114.334   3.6610 -9.958626 6.887621 
1 1 1   22   12    7 o   27.579   1.7250  346.959   38.366  323.525   69.775  357.115   45.934   26.854   2.9262   28.304   1.8277 -1.449257 3.450065 
1 1 1   22   12    8 o   21.835   1.9396  212.710   37.605   0.0000   0.0000  212.710   37.605  ?   ?    21.835   1.9396      ?      ? 
1 1 1   22   12    9 o   28.923   1.7620  339.375   35.469  433.823   86.047  320.043   38.930   31.047   3.1213   26.798   1.6360 4.248327 3.524083 
1 1 1   22   12   10 o   44.382   1.8816  810.761   58.034  1005.30  140.116  770.478   63.760   47.198   3.3433   41.567   1.7275 5.630764 3.763264 
1 1 1   22   12   11 o   21.504   2.4359  193.090   34.311  243.913   85.763  183.406   37.437   22.749   4.4048   20.259   2.0811 2.490486 4.871724 
1 1 1   22   12   12 f   34.809   1.9788  522.787   50.581  583.480  110.732  506.784   56.860   35.924   3.4714   33.693   1.9005 2.231007 3.957580 
1 1 1   22   12   13 o   32.178   1.6012  463.337   43.335  463.470   74.290  463.268   53.352   32.140   2.6031   32.215   1.8651 -0.7519531E-01 3.202334 
1 1 1   22   12   14 o   55.642   2.2555  1375.46  103.615  1458.48  186.593  1338.44  124.590   56.675   3.7078   54.609   2.5694 2.065948 4.511081 
1 1 1   22   12   15 o   45.413   2.4945  942.196   99.258  882.905  150.259  988.099  132.212   44.048   3.8417   46.777   3.1831 -2.728996 4.989067 
1 1 1   22   12   16 o   62.049   2.7445  1765.06  150.042  1659.05  222.138  1853.99  203.471   60.207   4.1552   63.891   3.5866 -3.683376 5.488994 
1 1 1   22   12   17 o   16.490   4.0589  129.342   59.030   0.0000   0.0000  129.342   59.030  ?   ?    16.490   4.0589      ?      ? 
1 1 1   22   12   18 o   57.687   2.0935  1490.92  107.235   0.0000   0.0000  1490.92  107.235  ?   ?    57.687   2.0935      ?      ? 
1 1 1   22   12   19 o   28.630   2.0853  350.896   38.469  403.057  100.158  341.870   41.664   29.608   3.8097   27.652   1.6969 1.955784 4.170572 
1 1 1   22   12   20 o   18.604   2.8558  184.786   40.535  118.991   83.277  205.215   46.404   15.888   5.1590   21.320   2.4512 -5.432473 5.711681 
1 1 1   22   12   21 o   54.515   2.3113  1324.45  104.312  1455.27  188.165  1266.41  125.333   56.146   3.7743   52.885   2.6690 3.261349 4.622657 
1 1 1   22   12   22 o   58.777   2.3361  1622.24  112.570  1482.68  196.949  1689.96  137.188   56.458   3.9287   61.096   2.5288 -4.637585 4.672188 
1 1 1   22   12   23 o   48.065   3.2324  1059.41  137.953  1059.41  137.953   0.0000   0.0000   48.065   3.2324  ?   ?       ?      ? 
1 1 1   22   12   24 o   35.149   3.2505  568.098  101.451   0.0000   0.0000  568.098  101.451  ?   ?    35.149   3.2505      ?      ? 
1 1 1   22   13    0 o   62.260   2.2400  1741.35  118.160  1733.55  147.693  1755.22  196.951   62.182   2.6863   62.337   3.5853 -0.000000 0.000000 
1 1 1   22   13    1 o   87.735   2.0698  3484.30  157.071  3605.76  202.639  3301.47  248.609   89.777   2.5420   85.693   3.2673 4.083900 4.139671 
1 1 1   22   13    2 o   81.213   1.9706  2951.95  139.430  2937.74  180.367  2973.05  219.795   81.042   2.5065   81.384   3.0415 -0.3427734 3.941234 
1 1 1   22   13    3 o   63.924   1.8839  1831.19  106.583  1645.86  149.412  2023.21  152.086   60.604   2.7765   67.243   2.5472 -6.638412 3.767889 
1 1 1   22   13    4 o   11.440   1.9252   60.891   19.206   61.649   28.618   60.270   25.906   11.501   2.8232   11.379   2.6184 0.1223288 3.850476 
1 1 1   22   13    5 o   63.477   2.3309  1813.22  120.404  1815.77  219.507  1812.12  144.000   63.333   3.9033   63.622   2.5490 -0.2886810 4.661898 
1 1 1   22   13    6 o   70.628   2.3065  2307.13  125.367  2122.81  244.323  2373.01  146.061   68.399   4.0228   72.857   2.2578 -4.458153 4.613097 
1 1 1   22   13    7 o   34.368   1.8207  551.450   49.142  480.640   91.514  580.141   58.253   32.672   3.1545   36.063   1.8191 -3.391682 3.641462 
1 1 1   22   13    8 o   58.257   1.6668  1535.80   83.815  1443.56  133.097  1596.42  107.896   56.731   2.6422   59.783   2.0325 -3.052517 3.333532 
1 1 1   22   13    9 o   16.334   2.6596  133.031   23.633  101.829   80.375  135.984   24.725   15.201   5.0747   17.468   1.5941 -2.266731 5.319162 
1 1 1   22   13   10 o   50.386   2.0726  1112.72   76.345  1194.06  166.590  1091.09   85.896   51.342   3.6542   49.430   1.9570 1.911770 4.145240 
1 1 1   22   13   11 o   54.474   2.1354  1316.52   85.383  1370.79  183.888  1301.60   96.405   54.970   3.7674   53.978   2.0114 0.9917336 4.270745 
1 1 1   22   13   12 o   49.040   2.1790  1114.60   75.932  1032.02  165.731  1136.54   85.425   47.631   3.9186   50.449   1.9070 -2.818012 4.357953 
1 1 1   22   13   13 o   48.267   2.2756  1060.78   89.126  1030.51  161.916  1073.94  106.754   47.598   3.8311   48.937   2.4568 -1.339031 4.551135 
1 1 1   22   13   14 o   72.977   3.0403  2438.90  196.980  2387.79  278.082  2490.36  279.063   72.190   4.3382   73.765   4.2606 -1.574791 6.080515 
1 1 1   22   13   15 o   34.300   2.4148  521.697   72.670  614.286  113.962  458.249   94.338   36.793   3.4883   31.807   3.3403 4.986090 4.829687 
1 1 1   22   13   16 o   29.934   3.1678  405.592   84.199   0.0000   0.0000  405.592   84.199  ?   ?    29.934   3.1678      ?      ? 
1 1 1   22   13   17 o   14.166   1.4725   89.502   18.522   0.0000   0.0000   89.502   18.522  ?   ?    14.166   1.4725      ?      ? 
1 1 1   22   13   18 o   22.426   1.8920  225.235   37.676   0.0000   0.0000  225.235   37.676  ?   ?    22.426   1.8920      ?      ? 
1 1 1   22   13   19 o   14.815   2.4852  135.671   23.238   27.662   77.602  146.310   24.356   11.534   4.7336   18.095   1.5158 -6.561121 4.970428 
1 1 1   22   13   20 o   20.505   2.4952  191.193   27.647  203.537   83.989  189.693   29.278   20.414   4.7267   20.597   1.6009 -0.1832829 4.990456 
1 1 1   22   13   21 o   10.056   2.4508   46.660   25.432 -34.3017   69.575   59.146   27.323   8.9169   4.0474   11.195   2.7649 -2.278506 4.901662 
1 1 1   22   13   22 o   56.068   4.0741  1467.99  202.832  1467.99  202.832   0.0000   0.0000   56.068   4.0741  ?   ?       ?      ? 
1 1 1   22   13   23 o   46.157   2.5619  977.143  104.011  1060.96  160.660  916.665  136.469   47.752   3.7891   44.561   3.4490 3.190594 5.123742 
1 1 1   22   14    0 o   29.515   1.8533  411.753   43.173  435.627   52.443  361.547   76.050   31.110   1.9151   27.920   3.1735 -0.000000 0.000000 
1 1 1   22   14    1 f   43.153   2.3118  904.834   77.720  998.492   93.275  692.151  140.560   47.263   2.2226   39.043   4.0544 8.219357 4.623683 
1 1 1   22   14    2 o   52.938   1.7665  1253.93   82.940  1172.01  115.561  1340.95  119.109   51.148   2.5445   54.728   2.4510 -3.580105 3.532978 
1 1 1   22   14    3 o   81.379   1.9667  2981.69  139.294  2924.81  218.739  3020.49  180.661   80.632   3.0552   82.125   2.4774 -1.492599 3.933406 
1 1 1   22   14    4 o   44.941   2.1054  931.288   72.850  860.945  142.111  956.362   84.846   43.613   3.6697   46.270   2.0651 -2.656811 4.210870 
1 1 1   22   14    5 o   72.044   2.4981  2412.01  149.587  2148.10  253.779  2552.51  185.174   68.688   4.1609   75.400   2.7658 -6.712128 4.996289 
1 1 1   22   14    6 o   53.204   2.0540  1290.31   90.750  1220.79  157.101  1325.12  111.175   51.990   3.4031   54.418   2.3008 -2.428062 4.107924 
1 1 1   22   14    7 o   74.028   1.9383  2512.74  123.400  2222.27  193.934  2710.36  159.959   70.237   3.1096   77.818   2.3150 -7.581192 3.876661 
1 1 1   22   14    8 o   12.928   1.9483   78.092   22.144   56.141   31.892   98.529   30.771   11.019   3.1189   14.836   2.3359 -3.816468 3.896635 
1 1 1   22   14    9 o   63.037   2.1516  1734.16  102.301  1895.58  214.523  1686.65  116.387   64.653   3.7368   61.422   2.1340 3.231270 4.303215 
1 1 1   22   14   10 o   45.983   2.2060  990.811   69.468  893.421  157.953  1014.17   77.350   44.298   4.0157   47.669   1.8274 -3.370766 4.411941 
1 1 1   22   14   11 o   15.433   2.6192  135.054   20.965   55.331   83.246  140.453   21.664   13.108   5.0550   17.759   1.3738 -4.650552 5.238344 
1 1 1   22   14   12 o   58.087   2.8102  1543.94  144.194  1379.81  205.235  1703.93  202.633   54.935   4.2074   61.239   3.7265 -6.303680 5.620392 
1 1 1   22   14   13 o   38.822   2.6095  686.206   89.774  653.248  128.823  717.324  125.175   37.880   3.8300   39.765   3.5452 -1.885052 5.218935 
1 1 1   22   14   14 o   30.579   2.2899  422.363   55.765  425.293  105.458  421.226   65.703   30.523   3.8911   30.636   2.4153 -0.1131744 4.579746 
1 1 1   22   14   15 o   51.249   2.3909  1241.30   95.513  1085.33  179.610  1302.79  112.782   48.622   4.1602   53.876   2.3575 -5.254608 4.781765 
1 1 1   22   14   16 o   19.918   1.7121  177.247   30.281   0.0000   0.0000  177.247   30.281  ?   ?    19.918   1.7121      ?      ? 
1 1 1   22   14   17 o   81.284   2.9054  3201.02  170.083  2793.76  356.207  3321.29  193.575   76.762   5.2260   85.806   2.5407 -9.043541 5.810834 
1 1 1   22   14   18 o   34.603   2.5157  586.707   66.756  472.979  125.152  631.930   78.920   31.774   4.4359   37.432   2.3744 -5.658504 5.031412 
1 1 1   22   14   19 o   20.869   2.6707  197.195   49.490   0.0000   0.0000  197.195   49.490  ?   ?    20.869   2.6707      ?      ? 
1 1 1   22   14   20 o   42.491   1.9012  841.670   64.350  766.058  118.324  873.426   76.681   40.884   3.2594   44.098   1.9583 -3.214058 3.802449 
1 1 1   22   14   21 o   26.136   2.2229  275.778   39.720  374.532   99.478  257.047   43.323   28.364   3.9498   23.907   2.0408 4.456633 4.445875 
1 1 1   22   14   22 o   59.591   4.1926  1668.50  221.846  1668.50  221.846   0.0000   0.0000   59.591   4.1926  ?   ?       ?      ? 
1 1 1   22   15    0 o   2.8363   1.4528 -26.7135   14.071 -83.6510   37.713 -17.5062   15.166   3.1875   2.3198   2.4851   1.7498 -0.000000 0.000000 
1 1 1   22   15    1 f   80.036   2.1508  2883.38  152.740  2739.45  214.520  3031.36  217.525   77.990   3.0977   82.082   2.9845 -4.092026 4.301556 
1 1 1   22   15    2 o   35.651   1.5287  574.589   47.844  506.678   70.253  633.328   65.337   33.642   2.3518   37.661   1.9538 -4.018673 3.057499 
1 1 1   22   15    3 o  131.195   3.8811  8022.47  419.794  7892.71  741.199  8083.75  509.366  129.314   6.4551  133.077   4.3107 -3.762558 7.762105 
1 1 1   22   15    4 o   58.787   2.1479  1523.45   94.992  1617.74  198.581  1495.47  108.171   59.731   3.7441   57.843   2.1061 1.888054 4.295808 
1 1 1   22   15    5 o   34.258   1.9657  557.463   55.528  432.765   91.440  630.310   69.889   30.962   3.3260   37.554   2.0959 -6.592072 3.931330 
1 1 1   22   15    6 o   15.325   2.1509  109.331   28.161  109.257   41.510  109.394   38.330   15.299   3.1603   15.351   2.9186 -0.5280972E-01 4.301870 
1 1 1   22   15    7 o   39.169   1.4714  702.795   48.670  626.590   80.101  747.394   61.278   37.399   2.4121   40.939   1.6857 -3.540333 2.942755 
1 1 1   22   15    8 o   74.211   1.9068  2497.80  122.389  2359.86  193.547  2589.71  157.985   72.382   3.0114   76.041   2.3398 -3.659447 3.813587 
1 1 1   22   15    9 o   24.771   2.6592  311.511   35.009  247.911   99.996  320.396   37.374   22.733   5.0815   26.809   1.5700 -4.075659 5.318480 
1 1 1   22   15   10 o   37.958   2.0724  614.572   55.508  707.171  129.083  593.565   61.483   39.462   3.6839   36.454   1.8994 3.008419 4.144722 
1 1 1   22   15   11 o   40.661   2.3223  774.888   75.287  814.758   90.110  682.712  137.011   42.632   2.3804   38.689   3.9882 3.942493 4.644588 
1 1 1   22   15   12 o   86.169   3.4624  3449.76  263.833  3767.41  371.277  3125.74  374.982   90.380   4.6263   81.957   5.1527 8.423302 6.924869 
1 1 1   22   15   13 o   29.674   2.6995  435.550   55.899  355.031  114.556  460.714   64.040   27.290   4.9080   32.058   2.2498 -4.767820 5.399024 
1 1 1   22   15   14 o   40.668   1.8643  771.776   60.494  680.107  110.066  811.453   72.412   38.741   3.1996   42.595   1.9146 -3.853462 3.728671 
1 1 1   22   15   15 o   48.200   2.3359  1044.09   99.975   0.0000   0.0000  1044.09   99.975  ?   ?    48.200   2.3359      ?      ? 
1 1 1   22   15   16 o   58.404   3.5662  1564.37  184.943   0.0000   0.0000  1564.37  184.943  ?   ?    58.404   3.5662      ?      ? 
1 1 1   22   15   17 o   30.084   2.2948  416.715   46.733  408.768  109.839  418.472   51.640   29.622   4.1759   30.545   1.9040 -0.9230804 4.589510 
1 1 1   22   15   18 o   20.068   2.7283  188.541   35.431  190.801   88.087  188.105   38.699   19.682   5.0234   20.454   2.1307 -0.7722893 5.456610 
1 1 1   22   15   19 o   12.912   2.9110   80.682   35.740   38.639   77.446   92.059   40.286   11.923   4.7888   13.901   3.3111 -1.978124 5.821978 
1 1 1   22   15   20 o   35.005   1.8947  550.103   58.891   0.0000   0.0000  550.103   58.891  ?   ?    35.005   1.8947      ?      ? 
1 1 1   22   15   21 o   34.279   4.1295  551.138  125.693  551.138  125.693   0.0000   0.0000   34.279   4.1295  ?   ?       ?      ? 
1 1 1   22   16    0 f   4.4633   3.1425 -55.6886   48.902 -55.6886   48.902   0.0000   0.0000   4.4633   3.1425   4.4633   3.1425 -0.000000 0.000000 
1 1 1   22   16    1 o   40.494   2.1012  728.518   69.053  714.997   82.058  761.323  127.819   39.966   2.3123   41.022   3.5091 -1.055923 4.202465 
1 1 1   22   16    2 o   39.001   1.5148  690.861   51.335  619.238   78.755  743.777   67.693   37.183   2.3854   40.820   1.8676 -3.637096 3.029500 
1 1 1   22   16    3 o   43.018   1.9898  812.500   63.665  867.568  135.483  796.894   72.124   43.791   3.4843   42.245   1.9228 1.546871 3.979598 
1 1 1   22   16    4 o   21.556   2.0015  229.818   33.006  167.247   57.206  261.042   40.410   18.932   3.5329   24.180   1.8821 -5.247608 4.002936 
1 1 1   22   16    5 f   44.052   1.8793  889.431   65.406  831.226  123.010  912.373   77.228   42.908   3.2286   45.197   1.9243 -2.289078 3.758623 
1 1 1   22   16    6 o   48.136   1.6366  1046.47   69.263  960.326  102.733  1118.26   93.783   46.269   2.5005   50.003   2.1123 -3.733467 3.273263 
1 1 1   22   16    7 o   11.870   1.9328   58.993   18.851   88.082   34.544   46.657   22.496   13.734   2.9224   10.006   2.5304 3.728199 3.865634 
1 1 1   22   16    8 f   66.473   1.9800  1987.46  116.843  1929.50  164.212  2046.89  166.288   65.484   2.8241   67.462   2.7760 -1.977699 3.960006 
1 1 1   22   16    9 o   86.524   2.2931  3384.59  176.126  3286.55  248.693  3483.24  249.468   85.247   3.2855   87.802   3.1998 -2.555191 4.586215 
1 1 1   22   16   10 o   40.648   2.2466  717.224   73.285  817.559  140.912  680.024   85.801   42.376   3.7449   38.919   2.4828 3.456406 4.493197 
1 1 1   22   16   11 o  113.830   3.5882  6076.25  335.372  6150.61  406.169  5916.93  594.508  115.990   3.9437  111.670   5.9956 4.319252 7.176357 
1 1 1   22   16   12 o   51.287   1.5420  1169.12   69.751  1260.25  106.279  1100.16   92.446   53.011   2.2579   49.563   2.1006 3.447971 3.083918 
1 1 1   22   16   13 o   99.472   3.2159  4751.83  234.999  4271.69  482.945  4900.78  268.992   94.816   5.7363  104.128   2.9093 -9.311752 6.431869 
1 1 1   22   16   14 o   72.954   2.3608  2394.74  152.933   0.0000   0.0000  2394.74  152.933  ?   ?    72.954   2.3608      ?      ? 
1 1 1   22   16   15 o   46.462   3.2773  986.495  135.206   0.0000   0.0000  986.495  135.206  ?   ?    46.462   3.2773      ?      ? 
1 1 1   22   16   16 o   16.605   2.8619  148.912   37.289   80.655   84.990  165.183   41.496   14.082   5.1762   19.129   2.4430 -5.046964 5.723729 
1 1 1   22   16   17 o   49.368   2.3043  1126.19   81.287  1093.77  177.706  1134.76   91.410   48.478   4.1283   50.258   2.0483 -1.780556 4.608561 
1 1 1   22   16   18 o   18.054   2.6831  134.395   26.077  180.835   86.985  129.809   27.334   19.095   5.0520   17.013   1.8094 2.081701 5.366276 
1 1 1   22   16   19 o   21.547   2.8529  242.347   32.922  190.867   98.240  248.860   34.943   19.520   5.4561   23.573   1.6694 -4.052921 5.705784 
1 1 1   22   16   20 o   12.878   4.1592   76.755   54.179   0.0000   0.0000   76.755   54.179  ?   ?    12.878   4.1592      ?      ? 
1 1 1   22   17    0 o   35.159   3.8593  574.839  116.788  574.839  116.788   0.0000   0.0000   35.159   3.8593   35.159   3.8593 -0.000000 0.000000 
1 1 1   22   17    1 o   21.051   2.5310  199.268   43.947  220.142   75.918  188.748   53.896   21.633   4.1023   20.468   2.9654 1.164581 5.061913 
1 1 1   22   17    2 o   57.155   2.3860  1479.48  111.249  1474.24  201.537  1481.78  133.418   56.869   3.9911   57.442   2.6158 -0.5737457 4.771943 
1 1 1   22   17    3 o   39.445   1.8978  705.212   64.013  675.859  104.611  722.782   80.935   38.716   3.0430   40.175   2.2688 -1.458584 3.795689 
1 1 1   22   17    4 o   50.878   1.9714  1190.54   77.963  1108.90  150.203  1220.65   91.212   49.491   3.4180   52.264   1.9655 -2.773418 3.942774 
1 1 1   22   17    5 o   22.974   1.4747  237.525   29.208  229.795   46.928  242.413   37.316   22.646   2.3338   23.302   1.8035 -0.6566830 2.949432 
1 1 1   22   17    6 o   72.092   2.6193  2361.06  154.668  2359.05  186.008  2365.55  278.429   72.369   2.8946   71.814   4.3663 0.5545349 5.238686 
1 1 1   22   17    7 o   18.668   2.1955  163.784   33.853  174.649   42.903  145.860   55.105   19.728   2.4492   17.608   3.6445 2.119270 4.391013 
1 1 1   22   17    8 o   41.594   1.7006  776.488   62.777  808.957   89.132  744.525   88.434   42.465   2.3639   40.724   2.4456 1.741016 3.401296 
1 1 1   22   17    9 o   14.813   2.0356  101.334   25.734  115.092   38.369   90.086   34.695   15.745   2.8493   13.881   2.9081 1.864804 4.071274 
1 1 1   22   17   10 o   45.031   2.3911  925.022   86.828  910.388  159.831  931.149  103.419   44.562   4.0393   45.499   2.5598 -0.9373512 4.782146 
1 1 1   22   17   11 f   45.009   2.2689  878.575   83.793  1026.47  155.724  818.305   99.411   47.397   3.7001   42.620   2.6269 4.777416 4.537768 
1 1 1   22   17   12 f   43.491   1.5777  851.169   59.295  842.910   95.241  856.396   75.770   43.259   2.4795   43.723   1.9516 -0.4642105 3.155450 
1 1 1   22   17   13 o   11.036   2.0598   46.638   17.697   81.446   38.712   37.441   19.898   13.105   3.3222   8.9662   2.4360 4.139042 4.119622 
1 1 1   22   17   14 o   48.285   2.0140  1046.95   86.350   0.0000   0.0000  1046.95   86.350  ?   ?    48.285   2.0140      ?      ? 
1 1 1   22   17   15 o   29.473   2.2499  368.662   45.676  442.788  110.377  353.346   50.174   30.893   4.0238   28.053   2.0142 2.839314 4.499799 
1 1 1   22   17   16 o   17.823   2.9339  177.874   39.672   90.265   91.275  198.279   44.050   14.685   5.3692   20.960   2.3668 -6.275543 5.867731 
1 1 1   22   17   17 o   6.8708   2.1562   10.758   10.840 -77.4695   74.490   12.667   10.956   8.2222   3.8842   5.5194   1.8735 2.702737 4.312387 
1 1 1   22   17   18 o   20.598   1.4788  181.436   24.902  215.595   46.772  167.922   29.419   21.837   2.4122   19.359   1.7114 2.477926 2.957663 
1 1 1   22   17   19 o   29.729   2.3553  369.698   54.724  489.722  112.905  332.843   62.564   32.384   3.9265   27.074   2.6025 5.309675 4.710622 
1 1 1   22   18    0 o   11.832   4.0781   81.631   38.570   0.0000   0.0000   81.631   38.570   11.832   4.0781   11.832   4.0781 -0.000000 0.000000 
1 1 1   22   18    1 f   38.817   2.3153  692.181   69.621  660.349  135.541  703.589   81.143   38.016   4.0154   39.619   2.3066 -1.603130 4.630688 
1 1 1   22   18    2 o   22.546   1.8969  228.602   37.650  229.016   57.102  228.284   50.076   22.545   2.8524   22.547   2.5013 -0.2155304E-02 3.793759 
1 1 1   22   18    3 o   17.000   1.9838  129.458   29.813  137.551   44.763  123.006   39.968   17.468   2.8860   16.532   2.7227 0.9355659 3.967599 
1 1 1   22   18    4 o   41.364   1.6793  767.684   61.669  749.284   86.960  786.299   87.468   40.861   2.3967   41.866   2.3529 -1.005219 3.358618 
1 1 1   22   18    5 o   45.399   1.7182  925.366   69.262  917.220   97.493  933.668   98.416   45.197   2.4293   45.601   2.4306 -0.4031754 3.436417 
1 1 1   22   18    6 o   39.802   1.5619  715.101   53.891  685.648   85.076  734.839   69.647   39.069   2.4524   40.535   1.9350 -1.466152 3.123827 
1 1 1   22   18    7 o   29.928   1.5014  399.714   38.804  407.842   62.918  394.725   49.295   30.143   2.3507   29.714   1.8683 0.4289322 3.002768 
1 1 1   22   18    8 o   37.445   1.5570  621.723   50.987  668.311   80.489  590.497   65.895   38.578   2.3497   36.313   2.0437 2.265270 3.114093 
1 1 1   22   18    9 o   39.363   1.7667  699.182   61.571  727.241   85.065  668.306   89.233   40.219   2.3820   38.506   2.6098 1.712299 3.533396 
1 1 1   22   18   10 o   18.220   2.1396  152.772   33.038  152.303   42.551  153.484   52.426   18.370   2.6086   18.069   3.3922 0.3009052 4.279213 
1 1 1   22   18   11 f   56.328   2.4097  1486.11   97.016  1392.58  209.949  1511.50  109.396   54.656   4.3260   57.999   2.1242 -3.343555 4.819419 
1 1 1   22   18   12 o   35.936   1.8408  590.047   53.396  570.090   97.707  598.545   63.759   35.354   3.1124   36.519   1.9663 -1.164639 3.681515 
1 1 1   22   18   13 o   18.818   1.9372  158.925   30.626  165.394   53.072  155.695   37.499   19.042   3.1389   18.594   2.2713 0.4481506 3.874448 
1 1 1   22   18   14 o   37.565   1.4532  636.283   48.194  610.560   71.230  658.000   65.450   36.834   2.1778   38.295   1.9248 -1.460491 2.906492 
1 1 1   22   18   15 o   49.182   2.3958  1140.65   82.451  1062.81  182.976  1160.48   92.359   47.567   4.3321   50.798   2.0476 -3.230694 4.791661 
1 1 1   22   18   16 o   63.932   2.4616  1824.07  125.968  2023.10  241.250  1749.47  147.702   65.781   4.1303   62.084   2.6793 3.696911 4.923240 
1 1 1   22   18   17 o   47.257   1.9900  1032.03   72.113  985.990  142.414  1047.91   83.627   46.230   3.4693   48.285   1.9505 -2.055653 3.980057 
1 1 1   22   18   18 o   51.790   2.6004  1279.19  105.412  1167.56  198.494  1323.04  124.404   49.603   4.5067   53.977   2.5956 -4.373913 5.200708 
1 1 1   22   19    1 o   38.210   2.4428  656.029   82.882   0.0000   0.0000  656.029   82.882  ?   ?    38.210   2.4428      ?      ? 
1 1 1   22   19    2 o   56.722   2.6769  1449.30  134.825   0.0000   0.0000  1449.30  134.825  ?   ?    56.722   2.6769      ?      ? 
1 1 1   22   19    3 o   37.222   1.5754  622.314   51.726  613.048   77.402  629.792   69.533   36.948   2.3593   37.495   2.0885 -0.5472603 3.150863 
1 1 1   22   19    4 o   49.165   1.7196  1084.50   74.995  1141.85  108.896  1032.76  103.433   50.399   2.4334   47.932   2.4303 2.467255 3.439101 
1 1 1   22   19    5 o   37.475   1.7135  631.339   57.005  618.925   79.626  644.391   81.645   37.099   2.4172   37.852   2.4292 -0.7531433 3.426907 
1 1 1   22   19    6 o   32.362   1.5172  460.296   43.026  529.975   67.894  413.533   55.620   34.354   2.2257   30.370   2.0625 3.983385 3.034462 
1 1 1   22   19    7 o   50.850   1.6817  1174.12   73.879  1117.34  117.425  1211.32   95.048   49.737   2.6589   51.964   2.0600 -2.227066 3.363483 
1 1 1   22   19    8 o   22.691   1.8723  227.896   36.881  255.781   60.007  210.967   46.755   23.751   2.8453   21.631   2.4343 2.120239 3.744549 
1 1 1   22   19    9 o   18.865   1.6884  167.919   26.622  134.809   43.144  188.278   33.831   17.236   2.8190   20.495   1.8590 -3.258873 3.376777 
1 1 1   22   19   10 o   86.704   2.1177  3412.74  160.177  3473.27  251.926  3371.67  207.525   87.154   3.2554   86.255   2.7096 0.8981857 4.235483 
1 1 1   22   19   11 o   34.015   2.3718  539.124   55.255  514.180  126.973  544.952   61.371   33.185   4.3090   34.845   1.9835 -1.659389 4.743620 
1 1 1   22   19   12 o   20.932   2.1371  197.085   39.721   0.0000   0.0000  197.085   39.721  ?   ?    20.932   2.1371      ?      ? 
1 1 1   22   19   13 f   36.305   1.5663  589.437   49.335  615.291   79.369  573.157   62.980   36.896   2.4227   35.714   1.9860 1.181561 3.132653 
1 1 1   22   19   14 o   24.912   1.6479  281.183   35.609  275.268   56.415  285.101   45.911   24.647   2.5778   25.176   2.0537 -0.5295715 3.295851 
1 1 1   22   19   15 o   41.044   2.3902  794.518   66.741  743.078  153.654  806.479   74.096   39.729   4.3557   42.360   1.9700 -2.631042 4.780449 
1 1 1   22   19   16 o   21.698   2.9396  228.196   44.242  218.704   99.157  230.555   49.436   20.837   5.3361   22.559   2.4680 -1.722214 5.879148 
1 1 1   22   20    0 f   45.380   2.9817  1019.81  107.302  700.081  164.847  1254.87  141.345   38.162   5.1244   52.598   3.0499 -0.000000 0.000000 
1 1 1   22   20    1 o   37.850   2.4916  671.556   80.752  728.091  104.366  587.221  127.469   40.060   2.9340   35.640   4.0279 4.419765 4.983214 
1 1 1   22   20    2 o   26.090   2.3672  306.595   54.840   0.0000   0.0000  306.595   54.840  ?   ?    26.090   2.3672      ?      ? 
1 1 1   22   20    3 o   22.311   2.2175  214.940   39.975  255.840   76.602  199.633   46.862   23.592   3.6567   21.031   2.5095 2.561144 4.434995 
1 1 1   22   20    4 o   13.301   2.2192   83.689   25.810   77.159   36.149   90.479   36.862   12.763   3.1967   13.839   3.0792 -1.076394 4.438476 
1 1 1   22   20    5 o   11.939   2.3396   67.385   25.625   70.349   34.486   63.731   38.291   12.194   3.1594   11.684   3.4517 0.5103073 4.679300 
1 1 1   22   20    6 o   59.286   1.9237  1593.18  101.254  1563.98  143.122  1622.43  143.267   58.731   2.7444   59.840   2.6963 -1.109020 3.847329 
1 1 1   22   20    7 o   18.276   2.2074  152.396   34.890  136.007   46.239  174.064   53.168   17.008   3.1787   19.544   3.0637 -2.536116 4.414768 
1 1 1   22   20    8 o   13.824   2.4145   77.608   30.407   38.314   37.671  151.070   51.508   9.7492   3.4642   17.899   3.3644 -8.149489 4.829045 
1 1 1   22   20    9 o   16.018   2.1447  123.126   29.288  166.640   41.021   77.878   41.831   19.217   2.4040   12.818   3.5523 6.399156 4.289326 
1 1 1   22   20   10 o   26.103   1.5108  306.703   32.736  306.405   57.538  306.846   39.807   26.031   2.4893   26.175   1.7127 -0.1441116 3.021570 
1 1 1   22   20   11 o   34.037   1.7106  516.397   45.344  539.081   89.627  508.594   52.568   34.388   2.9352   33.685   1.7575 0.7035942 3.421171 
1 1 1   22   20   12 o   25.960   2.4337  283.354   42.468  353.959  106.608  270.037   46.300   27.430   4.3770   24.490   2.1291 2.940075 4.867359 
1 1 1   22   20   13 o   25.900   1.2678  297.454   28.876  324.892   44.694  277.795   37.832   26.902   1.8710   24.898   1.7112 2.003736 2.535533 
1 1 1   22   20   14 f   25.162   1.5542  283.085   32.408  292.784   57.619  278.596   39.195   25.405   2.5543   24.920   1.7713 0.4848061 3.108366 
1 1 1   22   21    0 o   62.575   3.7032  1789.28  204.111   0.0000   0.0000  1789.28  204.111   62.575   3.7032   62.575   3.7032 -0.000000 0.000000 
1 1 1   22   21    1 o   39.327   1.7261  698.452   60.197  655.962   84.920  741.368   85.344   38.106   2.5098   40.548   2.3704 -2.442501 3.452190 
1 1 1   22   21    2 o   41.750   2.4353  794.375   88.781  772.351  114.890  827.018  139.874   41.147   3.1445   42.353   3.7194 -1.205769 4.870500 
1 1 1   22   21    3 o   40.245   2.4400  730.982   87.192   0.0000   0.0000  730.982   87.192  ?   ?    40.245   2.4400      ?      ? 
1 1 1   22   21    4 o   23.384   2.4629  218.214   44.981  325.313   94.662  186.980   51.121   26.474   4.0268   20.294   2.8368 6.179846 4.925755 
1 1 1   22   21    5 o   12.588   2.4254   75.086   27.970   65.946   39.657   84.132   39.454   11.874   3.5140   13.302   3.3440 -1.427359 4.850817 
1 1 1   22   21    6 o   75.539   2.8238  2644.30  174.203  2632.86  209.114  2670.23  314.902   75.944   3.1010   75.135   4.7201 0.8089981 5.647629 
1 1 1   22   21    7 o   42.848   1.7241  833.101   65.270  789.483   95.577  871.220   89.348   41.748   2.5783   43.948   2.2896 -2.200279 3.448157 
1 1 1   22   21    8 o   23.771   1.4707  255.351   30.891  269.313   42.436  239.613   45.054   24.485   1.9519   23.058   2.2005 1.426075 2.941415 
1 1 1   22   21    9 o   38.298   1.7242  667.812   58.207  600.752   84.408  728.615   80.374   36.401   2.6115   40.195   2.2519 -3.794159 3.448339 
1 1 1   22   21   10 o   20.294   1.9744  184.780   35.330  211.210   53.913  164.888   46.773   21.544   2.8183   19.044   2.7660 2.499994 3.948850 
1 1 1   22   21   11 o   49.275   1.6267  1081.92   69.856  1171.17  111.648  1024.51   89.549   50.857   2.4724   47.692   2.1146 3.165665 3.253326 
1 1 1   22   21   12 o   37.068   2.1651  581.481   57.331  713.880  132.664  551.076   63.574   39.151   3.8161   34.986   2.0465 4.165520 4.330238 
1 1 1   22   22    0 o   23.298   2.9433  270.734   52.576  257.109   84.926  279.201   66.948   22.334   4.8910   24.262   3.2757 -0.000000 0.000000 
1 1 1   22   22    1 o   28.978   1.9110  365.676   48.077  308.152   60.723  462.310   78.704   26.068   2.6234   31.888   2.7796 -5.820528 3.822077 
1 1 1   22   22    2 o   68.334   2.0966  2135.39  126.503  2403.12  179.695  1872.33  178.121   72.700   2.7837   63.968   3.1359 8.731670 4.193203 
1 1 1   22   22    3 o   8.4362   2.4836   13.760   28.235   26.839   31.212 -45.1621   66.249   8.5122   3.1356   8.3602   3.8524 0.1520033 4.967217 
1 1 1   22   22    4 o   37.877   2.4753  649.080   83.249   0.0000   0.0000  649.080   83.249  ?   ?    37.877   2.4753      ?      ? 
1 1 1   22   22    5 o   30.635   2.5022  434.413   63.359  437.308   76.992  428.338  111.517   31.010   2.7962   30.261   4.1503 0.7489471 5.004322 
1 1 1   22   22    6 o   29.431   2.6798  431.855   57.646  461.451   67.568  352.695  110.506   31.956   2.3812   26.906   4.8016 5.050867 5.359632 
1 1 1   22   22    7 o   30.467   1.7481  421.245   47.082  466.490   66.632  376.130   66.537   32.137   2.3351   28.797   2.6021 3.339268 3.496223 
1 1 1   22   22    8 o   33.057   1.7771  488.092   48.546  514.927   87.133  476.011   58.461   33.589   2.9215   32.526   2.0242 1.062813 3.554208 
1 1 1   22   22    9 o   44.604   1.8528  892.107   64.742  928.671  126.631  879.167   75.333   44.982   3.1704   44.227   1.9183 0.7546539 3.705588 
1 1 1   22   23    0 o   4.3070   2.0910 -21.8425   23.649 -13.4678   40.737 -26.0994   29.044   4.9815   3.3319   3.6324   2.5275 -0.000000 0.000000 
1 1 1   22   23    1 o   27.165   1.7798  334.470   42.930  335.462   60.677  333.477   60.747   27.207   2.5117   27.124   2.5223 0.8297539E-01 3.559539 
1 1 1   22   23    2 o   63.223   2.4050  1868.10  128.660  1935.43  161.346  1750.53  213.213   65.192   2.7873   61.254   3.9201 3.938747 4.809978 
1 1 1   22   23    3 o   9.7432   2.3826   40.034   25.108   36.347   34.960   43.962   36.084   9.4326   3.3387   10.054   3.4000 -0.6212387 4.765181 
1 1 1   22   23    4 o   38.021   2.6548  686.238   86.161  733.813  110.450  612.282  137.709   40.010   3.1089   36.031   4.3042 3.979046 5.309599 
1 1 1   22   23    5 o   24.809   4.5658  299.848   96.873   0.0000   0.0000  299.848   96.873  ?   ?    24.809   4.5658      ?      ? 
1 1 1   23    0    1 o   23.363   2.1550  248.992   43.831  248.992   43.831   0.0000   0.0000   23.363   2.1550   23.363   2.1550 -0.000000 0.000000 
1 1 1   23    0    2 o  113.709   5.3625  5860.00  538.691  5860.00  538.691   0.0000   0.0000  113.709   5.3625  113.709   5.3625 -0.000000 0.000000 
1 1 1   23    0    3 o   60.184   2.4666  1621.12  131.313  1621.12  131.313   0.0000   0.0000   60.184   2.4666   60.184   2.4666 -0.000000 0.000000 
1 1 1   23    0    4 o   11.849   3.0806   73.891   28.009   73.891   28.009   0.0000   0.0000   11.849   3.0806   11.849   3.0806 -0.000000 0.000000 
1 1 1   23    0    5 o   67.087   2.6041  2014.33  154.594  2014.33  154.594   0.0000   0.0000   67.087   2.6041   67.087   2.6041 -0.000000 0.000000 
1 1 1   23    0    6 o   24.027   3.0981  270.039   63.075  270.039   63.075   0.0000   0.0000   24.027   3.0981   24.027   3.0981 -0.000000 0.000000 
1 1 1   23    0    7 o   25.983   3.0197  313.074   67.214  313.074   67.214   0.0000   0.0000   25.983   3.0197   25.983   3.0197 -0.000000 0.000000 
1 1 1   23    0    8 o   5.3954   3.0451   17.152   22.317   17.152   22.317   0.0000   0.0000   5.3954   3.0451   5.3954   3.0451 -0.000000 0.000000 
1 1 1   23    0    9 o   46.567   2.2233  971.965   91.452  971.965   91.452   0.0000   0.0000   46.567   2.2233   46.567   2.2233 -0.000000 0.000000 
1 1 1   23    0   11 o   20.376   2.1872  191.125   38.421  191.125   38.421   0.0000   0.0000   20.376   2.1872   20.376   2.1872 -0.000000 0.000000 
1 1 1   23    0   12 f   6.7890   4.1105   19.645   45.712   19.645   45.712   0.0000   0.0000   6.7890   4.1105   6.7890   4.1105 -0.000000 0.000000 
1 1 1   23    0   13 o   54.410   3.4774  1340.56  166.433  1340.56  166.433   0.0000   0.0000   54.410   3.4774   54.410   3.4774 -0.000000 0.000000 
1 1 1   23    0   14 o   29.544   2.1741  395.077   56.325  395.077   56.325   0.0000   0.0000   29.544   2.1741   29.544   2.1741 -0.000000 0.000000 
1 1 1   23    0   15 o   20.872   2.4074  201.809   43.074  201.809   43.074   0.0000   0.0000   20.872   2.4074   20.872   2.4074 -0.000000 0.000000 
1 1 1   23    0   16 o   79.606   2.9409  2843.46  207.234  2843.46  207.234   0.0000   0.0000   79.606   2.9409   79.606   2.9409 -0.000000 0.000000 
1 1 1   23    0   17 o   5.1438   3.0347   13.387   23.715   13.387   23.715   0.0000   0.0000   5.1438   3.0347   5.1438   3.0347 -0.000000 0.000000 
1 1 1   23    0   18 o   56.955   2.1609  1440.34  102.494  1394.62  124.924  1534.50  179.274   55.725   2.5367   58.184   3.4990 -0.000000 0.000000 
1 1 1   23    0   19 o   5.2003   2.0107   16.093   14.663 -13.9738   31.745   24.248   16.533   4.2898   2.8909   6.1109   2.7954 -0.000000 0.000000 
1 1 1   23    0   20 o   22.289   2.1922  215.234   38.066  186.505   44.912  288.513   71.728   19.915   2.6754   24.663   3.4734 -0.000000 0.000000 
1 1 1   23    0   21 o   18.416   1.9769  160.933   28.984  205.484   42.981  123.780   39.251   21.061   2.3762   15.771   3.1600 -0.000000 0.000000 
1 1 1   23    0   22 o   7.0706   2.7565  -1.9913   23.102 -21.0542   25.788   75.475   51.985   3.4988   2.4219   10.642   4.9525 -0.000000 0.000000 
1 1 1   23    0   23 o   27.525   2.1226  342.208   45.934  328.010   54.539  376.861   85.203   26.783   2.3341   28.267   3.5459 -0.000000 0.000000 
1 1 1   23    0   24 o   3.8853   1.7077   2.1481   12.851 -15.9913   22.001   11.542   15.832   3.3059   2.2756   4.4648   2.5468 -0.000000 0.000000 
1 1 1   23    0   25 o   35.612   2.0280  572.074   63.653  572.074   63.653   0.0000   0.0000   35.612   2.0280   35.612   2.0280 -0.000000 0.000000 
1 1 1   23    0   26 o   7.6419   3.8036   39.046   31.303   39.046   31.303   0.0000   0.0000   7.6419   3.8036   7.6419   3.8036 -0.000000 0.000000 
1 1 1   23    1    0 o   32.800   2.0961  484.475   60.477  484.475   60.477   0.0000   0.0000   32.800   2.0961   32.800   2.0961 -0.000000 0.000000 
1 1 1   23    1    1 o  119.192   3.3518  6381.44  335.856  6655.74  581.445  6244.10  411.435  120.692   5.4256  117.692   3.9370 2.999649 6.703504 
1 1 1   23    1    2 f   12.609   1.9426   74.317   21.222   58.844   30.090   89.630   29.934   11.262   2.9675   13.956   2.5078 -2.694313 3.885201 
1 1 1   23    1    3 o  120.943   2.7918  6597.93  299.746  6758.72  423.939  6437.18  423.871  122.440   3.8994  119.447   3.9965 2.993774 5.583612 
1 1 1   23    1    4 o   44.647   1.5394  889.438   60.994  927.858   86.630  851.669   85.891   45.607   2.1392   43.687   2.2142 1.919945 3.078748 
1 1 1   23    1    5 o   59.692   2.1026  1586.58  105.303  1565.76  128.905  1628.35  182.573   59.197   2.4524   60.188   3.4162 -0.9917068 4.205280 
1 1 1   23    1    6 o   21.885   2.0969  215.595   40.485  187.853   57.300  243.249   57.209   20.460   3.1541   23.311   2.7639 -2.850986 4.193735 
1 1 1   23    1    7 o   13.665   2.4388   87.351   29.655   79.442   42.385   94.935   41.506   13.074   3.5566   14.256   3.3378 -1.181498 4.877530 
1 1 1   23    1    8 o   53.440   1.6307  1276.30   77.314  1240.96  110.615  1310.06  108.105   52.708   2.3635   54.171   2.2475 -1.463253 3.261445 
1 1 1   23    1    9 o   74.632   2.8248  2495.15  187.195  2495.15  187.195   0.0000   0.0000   74.632   2.8248  ?   ?       ?      ? 
1 1 1   23    1   10 o   79.601   2.9064  2841.25  205.428  2841.25  205.428   0.0000   0.0000   79.601   2.9064  ?   ?       ?      ? 
1 1 1   23    1   11 o   80.958   4.1909  2970.66  301.263   0.0000   0.0000  2970.66  301.263  ?   ?    80.958   4.1909      ?      ? 
1 1 1   23    1   12 o   36.551   1.8295  603.256   58.631  496.608   83.222  708.353   82.615   33.288   2.8156   39.814   2.3369 -6.526291 3.659015 
1 1 1   23    1   13 o   60.649   2.1916  1652.82  110.551  1655.90  193.749  1651.34  134.616   60.558   3.6031   60.740   2.4960 -0.1816673 4.383198 
1 1 1   23    1   14 o   22.353   1.9470  227.589   30.695  218.762   68.408  229.814   34.347   22.003   3.5015   22.704   1.7038 -0.7010994 3.893980 
1 1 1   23    1   15 o   32.164   1.5301  463.672   43.585  431.085   62.208  495.091   61.084   31.041   2.2570   33.287   2.0667 -2.245243 3.060232 
1 1 1   23    1   16 o   56.893   1.5818  1455.60   77.562  1415.77  124.888  1480.61   98.960   56.202   2.5026   57.584   1.9354 -1.382381 3.163648 
1 1 1   23    1   17 o   43.892   1.4066  862.895   54.350  843.929   81.914  877.811   72.643   43.440   2.1236   44.343   1.8449 -0.9029732 2.813110 
1 1 1   23    1   18 o   38.978   1.5788  679.971   54.608  647.906   76.539  713.216   77.936   38.037   2.2662   39.918   2.1988 -1.881115 3.157547 
1 1 1   23    1   19 o   33.874   1.8983  543.147   50.756  454.065   92.521  581.497   60.706   31.674   3.2897   36.074   1.8951 -4.400524 3.796521 
1 1 1   23    1   20 o   10.620   1.7427   45.622   15.392   76.923   28.205   32.348   18.368   12.861   2.5599   8.3791   2.3653 4.481799 3.485309 
1 1 1   23    1   21 o   46.104   1.4672  947.738   58.477  974.202   94.719  931.439   74.335   46.574   2.2904   45.634   1.8345 0.9399681 2.934462 
1 1 1   23    1   22 o   20.850   1.4942  193.311   27.410  209.635   42.301  181.496   35.987   21.590   2.2066   20.110   2.0154 1.479717 2.988429 
1 1 1   23    1   23 o   17.643   1.4585  141.725   22.514  163.242   31.146  118.177   32.582   19.086   1.8378   16.200   2.2651 2.885876 2.916917 
1 1 1   23    1   24 o   27.301   1.1505  333.912   27.856  317.979   39.626  349.479   39.167   26.650   1.6746   27.952   1.5781 -1.301970 2.300977 
1 1 1   23    1   25 o   30.170   1.4992  410.544   39.411  405.852   61.796  413.761   51.168   29.983   2.3211   30.358   1.8982 -0.3740978 2.998442 
1 1 1   23    1   26 o   35.551   1.6268  572.396   51.232  541.715   73.573  601.279   71.384   34.598   2.3949   36.504   2.2023 -1.905956 3.253522 
1 1 1   23    2    0 o  172.589   7.7721 13701.35  1185.58 13701.35  1185.58   0.0000   0.0000  172.589   7.7721  172.589   7.7721 -0.000000 0.000000 
1 1 1   23    2    1 o   57.618   1.6988  1482.48   86.912  1487.84  122.901  1477.11  122.922   57.723   2.3978   57.513   2.4070 0.2096710 3.397551 
1 1 1   23    2    2 o   57.870   1.7045  1495.62   87.579  1514.06  123.896  1477.19  123.814   58.228   2.3963   57.511   2.4246 0.7172585 3.408914 
1 1 1   23    2    3 o  156.658   3.5119 11178.18  488.136 11683.32  690.562 10673.74  690.094  160.286   4.8520  153.031   5.0786 7.255066 7.023843 
1 1 1   23    2    4 o   43.380   1.5400  841.354   59.026  946.004   84.061  739.576   82.900   46.058   2.0554   40.702   2.2938 5.356159 3.079998 
1 1 1   23    2    5 o   81.034   2.9427  2970.34  211.634  2862.92  298.997  3078.19  299.595   79.539   4.2335   82.528   4.0883 -2.988777 5.885323 
1 1 1   23    2    6 o   33.257   2.0671  495.932   60.961  526.662   86.415  465.489   86.010   34.292   2.8380   32.222   3.0062 2.070080 4.134181 
1 1 1   23    2    7 o   26.563   1.7200  320.634   35.379  304.265   68.997  326.474   41.209   26.053   2.9826   27.074   1.7142 -1.021189 3.440061 
1 1 1   23    2    8 o   13.019   2.4364   78.359   28.876   95.305   41.695   62.742   40.028   14.282   3.3464   11.756   3.5422 2.526311 4.872895 
1 1 1   23    2    9 o   90.889   4.5431  3754.09  366.649  3754.09  366.649   0.0000   0.0000   90.889   4.5431  ?   ?       ?      ? 
1 1 1   23    2   10 o   91.416   2.7045  3694.62  208.977  3523.40  256.082  4035.95  361.569   88.528   3.2577   94.305   4.3179 -5.776833 5.408991 
1 1 1   23    2   11 o   27.385   1.8604  342.747   43.046  311.330   71.166  360.873   54.055   26.337   3.0431   28.433   2.1410 -2.096169 3.720860 
1 1 1   23    2   12 o   67.516   1.7079  2033.02  100.336  2063.18  159.071  2013.10  129.303   67.885   2.6390   67.147   2.1687 0.7380371 3.415744 
1 1 1   23    2   13 o   39.672   1.5332  688.731   49.268  738.432   92.129  668.824   58.306   40.605   2.5552   38.738   1.6951 1.866737 3.066345 
1 1 1   23    2   14 o   28.133   1.7284  326.208   37.592  413.390   78.474  300.243   42.825   30.326   2.9142   25.940   1.8593 4.386631 3.456831 
1 1 1   23    2   15 o   9.1195   2.1826   15.308   15.338   73.262   45.312   7.8081   16.300   12.624   3.7608   5.6152   2.2159 7.008719 4.365122 
1 1 1   23    2   16 o  115.369   3.1257  5997.90  320.202   0.0000   0.0000  5997.90  320.202  ?   ?   115.369   3.1257      ?      ? 
1 1 1   23    2   17 o   80.093   2.5485  2872.98  170.805  3015.75  298.941  2803.78  208.122   81.285   4.1418   78.901   2.9706 2.383896 5.096989 
1 1 1   23    2   18 o   46.892   1.6334  985.237   67.953  1036.69   96.501  934.625   95.705   48.115   2.2587   45.668   2.3602 2.447929 3.266830 
1 1 1   23    2   19 o   45.074   2.0131  950.006   73.023  829.226  130.584  1004.96   88.082   42.760   3.4393   47.388   2.0933 -4.628609 4.026244 
1 1 1   23    2   20 o   23.376   1.4269  250.059   27.337  229.830   48.135  259.690   33.213   22.625   2.3960   24.128   1.5502 -1.503437 2.853800 
1 1 1   23    2   21 o   28.182   1.2716  361.812   31.002  321.022   48.020  390.965   40.596   26.768   2.0204   29.596   1.5448 -2.828264 2.543260 
1 1 1   23    2   22 o   59.173   1.6538  1574.29   85.004  1593.79  135.316  1561.57  109.252   59.387   2.5661   58.959   2.0869 0.4276810 3.307542 
1 1 1   23    2   23 o   39.078   1.4051  674.438   47.318  730.365   78.131  642.042   59.464   40.293   2.1838   37.864   1.7687 2.429443 2.810158 
1 1 1   23    2   24 o   25.597   1.5147  310.467   30.684  259.047   55.652  332.926   36.780   23.906   2.6217   27.288   1.5179 -3.382252 3.029458 
1 1 1   23    2   25 o   9.3224   2.4953   28.074   26.604   23.141   31.981   39.155   47.937   8.3014   3.1498   10.343   3.8711 -2.041998 4.990594 
1 1 1   23    2   26 o   14.103   2.7506   90.414   36.342   58.948   47.614  134.328   56.248   11.539   3.9056   16.666   3.8744 -5.127383 5.501282 
1 1 1   23    3    0 o   36.576   1.9236  599.982   62.081  599.982   62.081   0.0000   0.0000   36.576   1.9236   36.576   1.9236 -0.000000 0.000000 
1 1 1   23    3    1 o   22.230   1.5518  223.440   29.949  278.689   42.520  169.050   42.189   25.007   1.9149   19.454   2.4424 5.553507 3.103550 
1 1 1   23    3    2 o   60.533   2.1817  1664.95  109.746  1708.19  134.465  1578.69  189.934   61.836   2.4490   59.231   3.6114 2.605225 4.363412 
1 1 1   23    3    3 o   41.158   1.4675  761.423   53.206  831.217   73.216  683.319   77.452   43.186   1.9093   39.129   2.2292 4.057259 2.935074 
1 1 1   23    3    4 o   93.552   3.2661  3976.33  271.079  3788.99  383.122  4164.15  383.606   91.295   4.7261   95.809   4.5091 -4.513596 6.532106 
1 1 1   23    3    5 o   46.757   1.9034  965.347   75.128  937.808   92.241  1019.61  129.486   45.832   2.2666   47.681   3.0584 -1.848721 3.806720 
1 1 1   23    3    6 o   48.214   1.9444  1037.65   78.684  1031.62   96.525  1049.58  135.846   48.070   2.2614   48.359   3.1636 -0.2887192 3.888762 
1 1 1   23    3    7 o   28.803   2.0548  372.090   52.162  432.751   74.996  315.247   72.598   31.096   2.7162   26.510   3.0841 4.585930 4.109678 
1 1 1   23    3    8 o   27.736   2.1719  343.234   53.338  318.536   72.275  372.772   79.041   26.647   3.0546   28.824   3.0883 -2.176184 4.343732 
1 1 1   23    3    9 o   47.917   1.6169  1025.44   68.755  978.857   96.544  1073.37   97.938   46.808   2.3229   49.025   2.2498 -2.217251 3.233774 
1 1 1   23    3   10 o   97.886   3.4262  4381.35  296.689  3944.93  418.441  4822.56  420.732   92.844   5.0757  102.927   4.6035 -10.08247 6.852365 
1 1 1   23    3   11 o   24.739   1.4082  287.692   28.201  234.939   48.996  313.825   34.485   22.926   2.4069   26.553   1.4626 -3.627724 2.816447 
1 1 1   23    3   12 o   27.267   1.6945  333.678   36.019  329.825   70.263  335.052   41.950   27.114   2.9184   27.421   1.7229 -0.3073196 3.389068 
1 1 1   23    3   13 o   99.490   2.4211  4467.33  213.819  4363.73  303.417  4569.53  301.364   98.320   3.4755  100.661   3.3717 -2.340500 4.842215 
1 1 1   23    3   14 o   22.459   1.6266  226.505   32.196  193.526   45.254  260.303   45.814   20.786   2.4519   24.132   2.1380 -3.346371 3.253164 
1 1 1   23    3   15 o   10.919   2.0354   56.015   20.718   35.740   30.166   74.116   28.503   9.2134   3.1087   12.625   2.6281 -3.411636 4.070733 
1 1 1   23    3   16 o   23.029   2.0016  247.814   33.644  221.595   70.203  255.632   38.333   22.123   3.5738   23.935   1.8036 -1.812016 4.003103 
1 1 1   23    3   17 o   21.595   2.2047  244.312   25.909  175.474   69.938  255.262   27.894   19.246   4.2096   23.944   1.3120 -4.697721 4.409328 
1 1 1   23    3   18 o   29.018   2.1610  376.804   55.681   0.0000   0.0000  376.804   55.681  ?   ?    29.018   2.1610      ?      ? 
1 1 1   23    3   19 o   34.944   1.9391  545.888   60.166   0.0000   0.0000  545.888   60.166  ?   ?    34.944   1.9391      ?      ? 
1 1 1   23    3   20 o   40.683   1.7609  691.614   53.135  841.911  116.919  652.492   59.651   43.148   3.0517   38.219   1.7578 4.929066 3.521734 
1 1 1   23    3   21 o   61.291   2.1446  1685.31   99.208  1738.24  204.684  1669.06  113.422   61.577   3.7435   61.004   2.0939 0.5736160 4.289299 
1 1 1   23    3   22 o   22.421   1.6118  232.313   30.634  204.392   49.727  249.389   38.889   21.253   2.6351   23.588   1.8567 -2.335499 3.223514 
1 1 1   23    3   23 o   14.409   1.3384   92.799   16.983   95.374   25.880   90.852   22.507   14.576   1.9996   14.242   1.7797 0.3334417 2.676900 
1 1 1   23    3   24 o   41.594   2.0096  762.431   70.976  707.141   87.039  872.167  122.620   39.536   2.4793   43.653   3.1635 -4.116879 4.019290 
1 1 1   23    3   25 o   38.417   2.1048  687.987   67.530  720.268   83.743  627.962  114.193   39.928   2.3621   36.907   3.4845 3.020412 4.209660 
1 1 1   23    3   26 o   16.772   2.2160  129.896   24.633  133.680   59.128  129.101   27.096   16.584   4.0502   16.960   1.7993 -0.3756733 4.431920 
1 1 1   23    4    0 o   4.0034   2.6259  -3.7586   23.368  -3.7586   23.368   0.0000   0.0000   4.0034   2.6259   4.0034   2.6259 -0.000000 0.000000 
1 1 1   23    4    1 o   44.690   1.5595  891.393   61.875  876.255   87.640  906.438   87.370   44.310   2.2275   45.071   2.1831 -0.7613258 3.118954 
1 1 1   23    4    2 o  100.018   2.4062  4500.92  213.283  4830.65  302.135  4173.40  301.124  103.716   3.2807   96.319   3.5208 7.396469 4.812437 
1 1 1   23    4    3 o  101.534   4.9437  4697.53  445.709  4697.53  445.709   0.0000   0.0000  101.534   4.9437  ?   ?       ?      ? 
1 1 1   23    4    4 o   58.776   2.0904  1526.04  103.641  1478.99  127.085  1619.46  179.089   57.524   2.4881   60.028   3.3599 -2.504597 4.180835 
1 1 1   23    4    5 o   65.689   2.2169  1910.07  122.843  1854.57  150.699  2019.98  212.072   64.388   2.6358   66.990   3.5653 -2.601547 4.433816 
1 1 1   23    4    6 o   37.692   1.2975  627.971   43.200  682.393   65.300  585.614   57.609   39.130   1.8794   36.255   1.7895 2.874302 2.595094 
1 1 1   23    4    7 o   46.284   1.9309  956.372   74.968  966.684  129.551  951.180   91.922   46.410   3.1437   46.158   2.2428 0.2511826 3.861760 
1 1 1   23    4    8 o   80.974   2.9716  2970.16  213.543  2848.08  300.895  3094.04  303.108   79.269   4.2749   82.678   4.1288 -3.408897 5.943176 
1 1 1   23    4    9 o   33.009   1.2856  487.063   35.198  481.685   61.874  489.636   42.797   32.851   2.1212   33.168   1.4532 -0.3168030 2.571208 
1 1 1   23    4   10 o   12.035   1.3336   65.293   13.773   53.189   18.857   79.136   20.166   10.742   2.0518   13.328   1.7040 -2.586205 2.667176 
1 1 1   23    4   11 o   86.314   2.6918  3519.86  173.788  3069.27  347.532  3670.11  200.682   82.043   4.7706   90.586   2.4950 -8.543114 5.383601 
1 1 1   23    4   12 o   17.504   1.6834  137.531   26.067  128.041   37.598  146.315   36.173   16.914   2.5034   18.095   2.2514 -1.180668 3.366881 
1 1 1   23    4   13 o   80.747   2.6015  2972.74  174.760  2885.95  303.369  3015.84  213.798   79.581   4.2932   81.913   2.9394 -2.332909 5.203041 
1 1 1   23    4   14 o   31.618   2.0279  495.166   46.357  368.694   92.859  537.146   53.500   28.532   3.6653   34.705   1.7361 -6.173237 4.055722 
1 1 1   23    4   15 o   62.278   1.8167  1740.64  100.377  1683.33  143.161  1796.06  140.779   61.253   2.6321   63.302   2.5046 -2.049072 3.633325 
1 1 1   23    4   16 o   34.472   1.2906  529.180   39.404  546.124   58.170  514.812   53.565   34.976   1.8730   33.968   1.7759 1.008011 2.581129 
1 1 1   23    4   17 o   27.137   1.3439  336.977   28.717  311.237   54.174  347.036   33.867   26.359   2.3146   27.915   1.3663 -1.555639 2.687801 
1 1 1   23    4   18 o   72.614   2.5799  2486.94  152.803  2143.44  265.491  2657.09  186.853   68.362   4.3737   76.866   2.7377 -8.503090 5.159844 
1 1 1   23    4   19 o   47.827   1.9667  1015.07   77.391  1071.62  140.135  990.253   92.832   48.646   3.2443   47.007   2.2241 1.638653 3.933390 
1 1 1   23    4   20 o   42.983   1.6459  815.914   56.497  860.222  107.707  799.095   66.360   43.675   2.7773   42.290   1.7672 1.384632 3.291876 
1 1 1   23    4   21 o   34.113   1.9005  516.282   45.395  541.358  104.245  510.415   50.427   34.436   3.4092   33.791   1.6807 0.6452713 3.800992 
1 1 1   23    4   22 o   22.033   2.4851  232.055   42.304  212.707   77.843  240.165   50.396   21.003   4.3183   23.062   2.4610 -2.059353 4.970278 
1 1 1   23    4   23 o   32.415   1.7323  474.306   49.639  475.316   73.779  473.469   67.097   32.422   2.5628   32.409   2.3316 0.1230621E-01 3.464684 
1 1 1   23    4   24 o   16.710   2.4095  117.913   25.158  150.693   68.890  112.868   27.025   17.566   4.4202   15.854   1.9197 1.712835 4.819068 
1 1 1   23    4   25 o   46.004   2.1392  952.727   80.618  1005.59  146.875  929.931   96.445   46.658   3.5452   45.350   2.3951 1.307999 4.278400 
1 1 1   23    5    0 o   26.404   2.1822  316.602   50.358  316.602   50.358   0.0000   0.0000   26.404   2.1822   26.404   2.1822 -0.000000 0.000000 
1 1 1   23    5    1 o   28.743   1.2937  368.497   32.981  350.244   46.823  386.470   46.463   28.033   1.8811   29.454   1.7766 -1.420143 2.587378 
1 1 1   23    5    2 o   66.469   2.6246  1990.77  154.890  1954.97  218.053  2027.22  220.055   65.861   3.7286   67.076   3.6947 -1.215057 5.249103 
1 1 1   23    5    3 o   62.298   2.1788  1724.35  114.115  1690.32  139.782  1792.35  197.597   61.484   2.5604   63.112   3.5260 -1.627941 4.357574 
1 1 1   23    5    4 o   41.109   1.4856  751.480   54.107  788.843   79.849  719.760   73.573   42.047   2.1387   40.171   2.0626 1.876396 2.971255 
1 1 1   23    5    5 o   54.875   1.5188  1326.87   72.639  1428.75  116.030  1261.21   93.151   56.564   2.3102   53.186   1.9724 3.378056 3.037676 
1 1 1   23    5    6 o   72.615   1.9615  2359.74  126.438  2411.07  181.400  2311.24  176.328   73.380   2.7840   71.849   2.7639 1.530853 3.922972 
1 1 1   23    5    7 o   80.988   2.9878  2977.82  213.921  2652.94  301.622  3306.64  303.448   76.448   4.4434   85.528   3.9957 -9.080399 5.975690 
1 1 1   23    5    8 o   28.026   1.8195  383.017   36.069  299.043   75.635  407.736   41.036   25.788   3.3031   30.263   1.5271 -4.475468 3.639024 
1 1 1   23    5    9 o   59.674   1.7709  1595.09   93.652  1483.57  132.660  1705.88  132.230   57.575   2.5949   61.772   2.4107 -4.196915 3.541900 
1 1 1   23    5   10 o   94.033   2.1288  3988.08  173.366  3871.79  275.352  4064.46  223.148   92.776   3.3425   95.290   2.6373 -2.514595 4.257637 
1 1 1   23    5   11 o   43.789   1.4644  874.367   54.354  789.638   89.113  924.565   68.591   42.025   2.3881   45.553   1.6957 -3.528156 2.928886 
1 1 1   23    5   12 o   34.571   1.2922  531.935   39.574  548.376   58.339  517.922   53.861   35.060   1.8740   34.081   1.7798 0.9794159 2.584478 
1 1 1   23    5   13 o   53.403   2.1027  1297.75   93.319  1238.50  161.706  1327.34  114.267   52.352   3.4786   54.455   2.3632 -2.102436 4.205398 
1 1 1   23    5   14 f   94.844   3.3679  4134.21  283.221  4387.09  400.845  3882.10  400.225   97.840   4.6140   91.848   4.9074 5.991272 6.735802 
1 1 1   23    5   15 o   12.508   2.5575   77.164   29.345   40.633   58.246   89.591   33.972   11.144   4.2453   13.872   2.8533 -2.728150 5.115046 
1 1 1   23    5   16 o   87.322   1.9932  3387.90  151.755  3641.72  241.927  3223.25  194.857   89.899   3.0307   84.745   2.5895 5.154144 3.986326 
1 1 1   23    5   17 o   65.138   2.3057  1924.49  126.330  1940.04  155.961  1894.82  215.428   65.710   2.6730   64.566   3.7576 1.144020 4.611380 
1 1 1   23    5   18 o   33.477   1.9266  512.992   53.713  477.582   92.050  531.274   66.140   32.505   3.1893   34.449   2.1622 -1.944435 3.853117 
1 1 1   23    5   19 o   33.689   1.7579  511.489   43.467  507.125   92.522  512.725   49.239   33.483   3.1119   33.895   1.6360 -0.4117393 3.515783 
1 1 1   23    5   20 o   19.665   1.6506  170.828   27.727  184.066   46.741  163.640   34.441   20.215   2.6039   19.114   2.0292 1.100897 3.301223 
1 1 1   23    5   21 o   48.504   1.6647  1056.94   71.450  1088.69  106.136  1030.62   96.624   49.145   2.4322   47.862   2.2736 1.283081 3.329354 
1 1 1   23    5   22 o   28.570   1.4972  364.633   37.379  379.938   58.805  354.256   48.420   29.041   2.2804   28.099   1.9407 0.9426231 2.994419 
1 1 1   23    5   23 o   40.837   1.5316  743.083   53.849  780.492   88.555  721.135   67.831   41.583   2.3984   40.092   1.9054 1.490967 3.063132 
1 1 1   23    5   24 o   7.0182   2.0559   2.8136   20.702   19.410   33.732  -7.2151   26.222   8.1880   3.2010   5.8485   2.5809 2.339481 4.111834 
1 1 1   23    5   25 o   50.071   1.7250  1130.04   76.442  1193.87  113.815  1077.58  103.178   51.331   2.4971   48.812   2.3805 2.519157 3.450002 
1 1 1   23    6    0 f   56.953   2.4277  1452.48  122.263  1452.48  122.263   0.0000   0.0000   56.953   2.4277   56.953   2.4277 -0.000000 0.000000 
1 1 1   23    6    1 o   78.374   2.5735  2800.48  167.240  2865.92  204.415  2668.01  290.844   79.984   2.8782   76.763   4.2670 3.220810 5.146962 
1 1 1   23    6    2 o   24.220   1.9172  281.055   34.375  298.758   39.740  228.448   68.507   25.899   1.7281   22.540   3.4228 3.358150 3.834350 
1 1 1   23    6    3 o   98.999   2.9262  4387.11  243.171  4294.96  297.407  4572.96  422.369   97.732   3.4271  100.266   4.7441 -2.533813 5.852483 
1 1 1   23    6    4 o   23.445   1.2027  244.674   25.031  252.043   35.873  237.683   34.943   23.789   1.6983   23.101   1.7035 0.6878262 2.405409 
1 1 1   23    6    5 o   41.486   1.3346  758.600   48.721  829.271   75.195  707.464   63.963   43.126   1.9636   39.846   1.8078 3.280003 2.669099 
1 1 1   23    6    6 o   44.999   2.2555  908.971   90.020  850.634  125.742  970.306  128.933   43.508   3.2548   46.490   3.1233 -2.981911 4.510989 
1 1 1   23    6    7 o   78.781   3.0291  2785.33  211.893   0.0000   0.0000  2785.33  211.893  ?   ?    78.781   3.0291      ?      ? 
1 1 1   23    6    8 o   9.8398   1.9905   44.189   20.830   70.427   27.123   6.4608   32.524   12.322   2.5626   7.3580   3.0466 4.963695 3.981047 
1 1 1   23    6    9 o   63.921   1.6990  1850.00   93.640  1720.78  148.685  1934.95  120.551   61.990   2.7012   65.852   2.0616 -3.861893 3.398076 
1 1 1   23    6   10 o   31.630   1.3584  459.726   35.868  403.925   60.212  490.417   44.655   30.070   2.2551   33.190   1.5153 -3.119301 2.716874 
1 1 1   23    6   11 o   46.760   1.5109  989.288   60.758  922.696   97.199  1031.99   77.839   45.413   2.4104   48.107   1.8222 -2.693474 3.021721 
1 1 1   23    6   12 o   77.468   1.8875  2709.00  126.395  2614.19  201.453  2770.56  162.318   76.247   2.9755   78.689   2.3231 -2.441887 3.774982 
1 1 1   23    6   13 o   72.042   1.8174  2343.07  113.075  2255.40  180.523  2399.68  145.057   70.837   2.8700   73.246   2.2303 -2.408257 3.634756 
1 1 1   23    6   14 o   32.518   1.7341  458.570   45.218  509.315   86.661  439.586   53.005   33.655   2.8999   31.380   1.9023 2.275444 3.468179 
1 1 1   23    6   15 o   74.833   2.6294  2586.90  160.001  2418.63  286.417  2663.24  192.907   72.695   4.4372   76.972   2.8225 -4.276985 5.258837 
1 1 1   23    6   16 o   30.490   1.2816  413.791   34.647  440.403   50.612  390.322   47.530   31.409   1.8147   29.570   1.8102 1.839354 2.563242 
1 1 1   23    6   17 o   43.116   1.5944  839.521   60.371  775.339   90.197  891.609   81.255   41.578   2.4431   44.653   2.0493 -3.075558 3.188814 
1 1 1   23    6   18 o   10.222   2.2178   37.753   22.418   77.907   38.631   17.365   27.527   12.876   3.3477   7.5673   2.9099 5.308645 4.435615 
1 1 1   23    6   19 o   74.859   2.0465  2530.79  135.950  2481.17  194.405  2578.28  190.190   74.115   2.9541   75.603   2.8331 -1.488235 4.093034 
1 1 1   23    6   20 o   24.805   1.7487  278.628   38.269  256.837   55.870  297.888   52.524   23.862   2.6369   25.747   2.2974 -1.885174 3.497321 
1 1 1   23    6   21 o   34.130   1.6380  525.164   49.433  520.476   73.150  529.104   67.063   33.966   2.4254   34.295   2.2023 -0.3281631 3.276045 
1 1 1   23    6   22 o   31.085   1.2842  432.688   34.627  434.020   55.234  431.825   44.446   31.094   2.0006   31.075   1.6108 0.1850128E-01 2.568426 
1 1 1   23    6   23 o   28.764   1.4947  373.092   35.066  370.301   63.534  374.315   42.052   28.609   2.5010   28.918   1.6377 -0.3094044 2.989468 
1 1 1   23    6   24 o   16.866   2.0901  128.597   30.032  176.898   46.137   93.081   39.562   19.748   2.6311   13.984   3.2483 5.764679 4.180154 
1 1 1   23    6   25 o   27.296   2.3171  336.773   56.161   0.0000   0.0000  336.773   56.161  ?   ?    27.296   2.3171      ?      ? 
1 1 1   23    7    0 o   7.0036   2.7520   28.127   24.873   39.555   39.729   20.761   31.897   7.8451   4.1876   6.1621   3.5717 -0.000000 0.000000 
1 1 1   23    7    1 o   55.974   2.0680  1367.44   97.306  1517.26  170.960  1295.65  118.346   58.108   3.3134   53.840   2.4755 4.268604 4.136028 
1 1 1   23    7    2 o   50.030   2.0494  1126.46   85.337  1135.77  104.208  1107.50  148.692   50.427   2.3273   49.633   3.3739 0.7943268 4.098710 
1 1 1   23    7    3 o   23.778   1.3765  253.473   28.475  259.393   36.997  244.872   44.599   24.131   1.7267   23.425   2.1442 0.7062969 2.752986 
1 1 1   23    7    4 o   15.027   1.5653  109.989   15.406   91.011   34.720  114.641   17.191   13.999   2.8890   16.056   1.2058 -2.056881 3.130557 
1 1 1   23    7    5 o   50.821   1.6493  1153.73   74.402  1196.69  106.046  1112.08  104.413   51.757   2.3075   49.886   2.3571 1.870022 3.298595 
1 1 1   23    7    6 f   83.257   3.1312  3140.50  231.153  2975.11  316.946  3328.44  337.856   80.929   4.4106   85.584   4.4458 -4.655327 6.262475 
1 1 1   23    7    7 o   39.845   1.8577  715.884   59.938  697.798  109.534  723.614   71.611   39.415   3.1297   40.275   2.0024 -0.8601227 3.715449 
1 1 1   23    7    8 o   39.981   1.4989  709.589   53.067  654.119   72.052  775.351   78.451   38.283   2.1196   41.680   2.1198 -3.396877 2.997702 
1 1 1   23    7    9 o   44.334   1.4727  883.028   56.520  850.283   89.718  904.574   72.777   43.621   2.3163   45.048   1.8194 -1.426872 2.945451 
1 1 1   23    7   10 o   33.980   1.3913  518.273   39.693  505.754   67.882  524.777   48.930   33.638   2.2727   34.322   1.6055 -0.6846771 2.782603 
1 1 1   23    7   11 o   43.994   1.5029  877.379   56.688  813.860   91.238  917.318   72.347   42.638   2.4099   45.350   1.7966 -2.712116 3.005871 
1 1 1   23    7   12 o   21.384   1.5340  207.956   28.326  187.608   44.354  221.971   36.809   20.466   2.4407   22.303   1.8587 -1.836781 3.067923 
1 1 1   23    7   13 o   46.560   1.5100  969.624   60.765  967.027   97.776  971.259   77.562   46.473   2.3695   46.648   1.8725 -0.1757240 3.020059 
1 1 1   23    7   14 o   31.147   1.4817  437.456   39.910  416.004   63.287  451.619   51.423   30.482   2.3382   31.813   1.8204 -1.330490 2.963309 
1 1 1   23    7   15 o   17.454   2.3026  145.798   33.194  120.509   54.336  160.855   41.928   15.970   3.8719   18.938   2.4933 -2.968590 4.605233 
1 1 1   23    7   16 o   59.791   2.3595  1653.43  114.931  1521.22  204.236  1714.70  139.034   57.769   3.9816   61.813   2.5331 -4.044498 4.719067 
1 1 1   23    7   17 o   34.482   1.9826  547.684   56.644  499.064   97.413  572.523   69.626   33.207   3.3037   35.758   2.1929 -2.550922 3.965253 
1 1 1   23    7   18 o   57.241   2.1301  1519.95   91.159  1404.78  185.386  1556.68  104.690   55.495   3.7621   58.986   1.9988 -3.490597 4.260167 
1 1 1   23    7   19 o   48.351   2.1875  1069.36   85.538  1032.36  155.968  1085.29  102.295   47.544   3.6945   49.159   2.3435 -1.614983 4.375083 
1 1 1   23    7   20 o   43.986   1.8868  888.701   69.554  828.338  117.696  921.095   86.220   42.683   3.1054   45.289   2.1440 -2.606236 3.773670 
1 1 1   23    7   21 o   49.367   2.0142  1072.83   74.394  1171.40  157.535  1044.54   84.398   50.492   3.5137   48.241   1.9703 2.251682 4.028429 
1 1 1   23    7   22 o   20.574   2.4222  193.510   32.986  203.610   78.082  191.316   36.393   20.504   4.4189   20.644   1.9854 -0.1394482 4.844391 
1 1 1   23    7   23 o   25.259   2.2050  294.873   37.673  286.805   88.425  296.662   41.641   24.801   4.0153   25.717   1.8236 -0.9155655 4.410001 
1 1 1   23    7   24 o   21.929   2.4530  213.139   40.644  249.997   82.265  201.237   46.749   22.778   4.2228   21.080   2.4975 1.698166 4.906098 
1 1 1   23    8    0 o   36.316   2.0495  593.198   63.663  628.398  102.459  571.062   81.252   37.120   3.1613   35.512   2.6091 -0.000000 0.000000 
1 1 1   23    8    1 o   19.641   1.4169  171.038   24.008  176.394   39.140  167.808   30.399   19.876   2.2177   19.406   1.7641 0.4694481 2.833816 
1 1 1   23    8    2 o   51.524   2.3414  1192.52  106.863  1310.07  153.800  1082.80  148.589   53.997   3.2078   49.052   3.4115 4.944778 4.682745 
1 1 1   23    8    3 o   17.682   2.2341  147.573   30.750  132.554   56.671  153.840   36.608   16.804   3.8770   18.561   2.2213 -1.757013 4.468264 
1 1 1   23    8    4 o   40.521   1.4543  743.006   50.702  687.999   80.859  778.648   65.087   39.240   2.3207   41.802   1.7535 -2.562317 2.908685 
1 1 1   23    8    5 o   67.349   1.9060  2034.19  113.759  1891.55  161.133  2175.94  160.628   64.971   2.7931   69.728   2.5944 -4.757210 3.812079 
1 1 1   23    8    6 o   69.026   2.4979  2251.65  139.924  1867.35  242.709  2442.96  171.246   64.169   4.2596   73.882   2.6103 -9.712593 4.995849 
1 1 1   23    8    7 o   35.239   1.6864  560.515   51.991  518.442   78.875  592.839   69.136   34.035   2.6099   36.444   2.1365 -2.408340 3.372869 
1 1 1   23    8    8 o   54.116   1.5505  1314.12   73.101  1274.60  114.118  1341.62   95.197   53.390   2.4072   54.843   1.9549 -1.452072 3.100958 
1 1 1   23    8    9 o   68.427   1.7446  2093.53  103.558  2105.68  165.294  2085.68  132.866   68.532   2.7163   68.323   2.1901 0.2097473 3.489248 
1 1 1   23    8   10 o   51.899   1.5466  1221.97   69.159  1123.93  109.634  1286.76   89.130   50.097   2.4646   53.702   1.8692 -3.604691 3.093244 
1 1 1   23    8   11 o   46.500   1.5879  1004.16   62.255  832.029  100.293  1112.07   79.406   43.070   2.6224   49.929   1.7911 -6.858646 3.175713 
1 1 1   23    8   12 o   42.086   1.4784  789.669   53.696  799.798   87.065  783.451   68.215   42.271   2.3196   41.901   1.8334 0.3704643 2.956708 
1 1 1   23    8   13 o   34.920   1.6098  545.657   49.900  546.947   71.462  544.430   69.708   34.957   2.3022   34.883   2.2505 0.7427979E-01 3.219516 
1 1 1   23    8   14 o   67.068   1.9162  2020.85  114.093  2012.29  162.684  2029.14  160.051   66.920   2.7378   67.216   2.6816 -0.2958679 3.832337 
1 1 1   23    8   15 o   61.658   1.8387  1709.09  100.535  1625.86  143.128  1790.14  141.246   60.154   2.6796   63.163   2.5184 -3.009716 3.677350 
1 1 1   23    8   16 o   57.750   2.5089  1496.79  128.653   0.0000   0.0000  1496.79  128.653  ?   ?    57.750   2.5089      ?      ? 
1 1 1   23    8   17 o   43.127   2.2954  833.959   87.902   0.0000   0.0000  833.959   87.902  ?   ?    43.127   2.2954      ?      ? 
1 1 1   23    8   18 o   29.033   1.8640  376.845   48.054   0.0000   0.0000  376.845   48.054  ?   ?    29.033   1.8640      ?      ? 
1 1 1   23    8   19 o   54.291   2.1062  1273.61   93.200  1493.41  175.459  1187.21  110.001   57.214   3.4537   51.367   2.4117 5.847111 4.212416 
1 1 1   23    8   20 o   23.207   2.4232  272.719   31.900  220.584   84.381  281.413   34.458   21.320   4.5930   25.095   1.5464 -3.774961 4.846314 
1 1 1   23    8   21 o   19.095   2.2891  147.074   25.484  202.670   74.696  139.750   27.110   20.522   4.2395   17.669   1.7280 2.853075 4.578128 
1 1 1   23    8   22 o   8.6581   2.4828   16.134   21.594   26.718   59.425   14.524   23.178   10.399   4.1884   6.9171   2.6674 3.481975 4.965611 
1 1 1   23    8   23 o   17.051   2.7275  144.631   35.888  119.885   74.231  152.179   40.997   15.769   4.8389   18.334   2.5183 -2.565340 5.455043 
1 1 1   23    8   24 o   57.526   2.4838  1577.74  114.927  1405.86  205.936  1655.49  138.502   54.655   4.2434   60.396   2.5826 -5.740852 4.967541 
1 1 1   23    9    0 o   34.149   2.1856  525.534   65.652  525.534   65.652   0.0000   0.0000   34.149   2.1856   34.149   2.1856 -0.000000 0.000000 
1 1 1   23    9    1 o   71.177   1.7478  2250.88  108.449  2190.53  139.765  2342.18  171.922   70.031   2.2476   72.324   2.6771 -2.292755 3.495518 
1 1 1   23    9    2 o   32.177   1.5725  462.073   44.540  384.450   61.542  547.446   64.542   29.329   2.3631   35.025   2.0753 -5.695942 3.145016 
1 1 1   23    9    3 o   39.507   1.3441  683.249   45.178  739.532   76.973  653.671   55.800   40.704   2.1297   38.310   1.6404 2.394104 2.688189 
1 1 1   23    9    4 o   86.862   2.5301  3345.91  168.160  3509.16  341.879  3293.81  193.139   87.916   4.3795   85.809   2.5349 2.106834 5.060162 
1 1 1   23    9    5 o   62.149   2.2888  1736.19  117.805  1735.92  208.046  1736.31  142.926   62.008   3.7786   62.291   2.5840 -0.2833710 4.577663 
1 1 1   23    9    6 o   73.348   2.7703  2410.84  180.428   0.0000   0.0000  2410.84  180.428  ?   ?    73.348   2.7703      ?      ? 
1 1 1   23    9    7 o   37.038   1.9324  628.600   58.807  577.434  103.030  653.323   71.619   35.823   3.2390   38.252   2.1086 -2.428211 3.864874 
1 1 1   23    9    8 o   47.489   1.5573  1029.59   63.249  919.757  101.204  1099.99   81.022   45.318   2.5150   49.660   1.8374 -4.341808 3.114699 
1 1 1   23    9    9 o   44.438   1.4215  893.233   55.327  787.397   82.032  981.552   74.936   41.966   2.2014   46.909   1.7991 -4.943645 2.843044 
1 1 1   23    9   10 o   93.268   2.1929  3950.25  177.488  3752.71  278.476  4085.40  230.334   91.135   3.4413   95.401   2.7191 -4.266113 4.385839 
1 1 1   23    9   11 o   56.955   1.5977  1441.09   78.595  1495.06  127.871  1408.31   99.637   57.758   2.4933   56.151   1.9984 1.606647 3.195328 
1 1 1   23    9   12 o  114.773   2.5406  6024.38  251.557  5690.79  400.192  6242.29  323.447  111.832   4.0301  117.714   3.0945 -5.882210 5.081119 
1 1 1   23    9   13 o   97.097   2.9271  4244.35  237.425  4468.91  416.987  4136.63  288.813   98.551   4.7651   95.644   3.4007 2.907005 5.854203 
1 1 1   23    9   14 o   28.231   1.7062  358.625   42.591  338.023   61.966  377.072   58.636   27.445   2.5428   29.017   2.2757 -1.572859 3.412442 
1 1 1   23    9   15 f   72.976   2.5094  2397.42  151.884  2466.08  269.087  2365.31  183.996   73.467   4.1249   72.485   2.8587 0.9813690 5.018721 
1 1 1   23    9   16 o   15.154   4.1462  108.592   57.410   0.0000   0.0000  108.592   57.410  ?   ?    15.154   4.1462      ?      ? 
1 1 1   23    9   17 o   14.260   2.2928   91.211   29.031   0.0000   0.0000   91.211   29.031  ?   ?    14.260   2.2928      ?      ? 
1 1 1   23    9   18 o   63.902   2.3460  1832.29  122.917  1920.68  223.362  1793.90  147.212   64.712   3.8872   63.091   2.6278 1.621620 4.692079 
1 1 1   23    9   19 o   16.414   2.4530  116.877   22.957  136.979   70.674  114.506   24.273   16.828   4.5988   15.999   1.7086 0.8285046 4.905912 
1 1 1   23    9   20 o   33.739   2.1377  533.371   50.891  492.936  111.745  543.953   57.163   32.642   3.8553   34.835   1.8481 -2.192749 4.275379 
1 1 1   23    9   21 o   31.182   2.1478  451.678   46.975  428.334  104.670  457.566   52.566   30.417   3.8755   31.947   1.8530 -1.530430 4.295679 
1 1 1   23    9   22 o   16.689   2.6022  139.856   26.585  114.746   75.134  143.450   28.424   15.493   4.8869   17.886   1.7897 -2.393540 5.204323 
1 1 1   23    9   23 o   15.880   2.8066  115.482   33.245  128.966   75.836  112.275   36.988   16.271   4.8695   15.490   2.7920 0.7811737 5.613109 
1 1 1   23   10    0 o   60.475   2.2389  1666.04  113.157  1710.70  140.510  1583.63  190.873   61.794   2.5709   59.155   3.6661 -0.000000 0.000000 
1 1 1   23   10    1 o   32.603   1.2676  469.790   36.532  417.278   49.294  533.772   54.412   30.597   1.8144   34.609   1.7706 -4.011688 2.535140 
1 1 1   23   10    2 o   76.488   1.8136  2553.44  121.315  2263.79  155.900  2998.07  193.156   71.147   2.4678   81.829   2.6584 -10.68204 3.627216 
1 1 1   23   10    3 o   64.841   1.5134  1877.19   87.127  1847.14  123.313  1907.15  123.121   64.320   2.1591   65.363   2.1214 -1.042854 3.026898 
1 1 1   23   10    4 o   38.309   1.3874  656.891   45.401  662.830   57.053  646.637   74.971   38.572   1.6658   38.047   2.2192 0.5251045 2.774810 
1 1 1   23   10    5 o   48.365   1.9079  1043.46   81.935   0.0000   0.0000  1043.46   81.935  ?   ?    48.365   1.9079      ?      ? 
1 1 1   23   10    6 o   59.456   2.4899  1582.83  131.452   0.0000   0.0000  1582.83  131.452  ?   ?    59.456   2.4899      ?      ? 
1 1 1   23   10    7 o   56.971   2.2350  1483.81  102.801  1407.08  187.249  1516.91  122.994   55.727   3.7842   58.216   2.3793 -2.489742 4.470050 
1 1 1   23   10    8 o   29.465   1.8710  384.216   40.943  399.093   86.765  379.955   46.438   29.746   3.2850   29.185   1.7920 0.5605183 3.741983 
1 1 1   23   10    9 o   15.369   1.8671  113.934   23.706   79.689   36.123  139.842   31.419   13.044   3.1536   17.694   1.9997 -4.650808 3.734186 
1 1 1   23   10   10 o   63.295   2.2241  1807.87  105.140  1800.61  218.526  1810.06  119.934   62.957   3.9091   63.634   2.1226 -0.6764069 4.448170 
1 1 1   23   10   11 o   83.367   2.6461  3198.28  166.684  3061.38  336.764  3242.70  191.830   81.693   4.6425   85.041   2.5404 -3.347473 5.292134 
1 1 1   23   10   12 o   62.782   2.3351  1761.62  120.971  1832.99  217.074  1729.47  145.691   63.500   3.8499   62.065   2.6436 1.434994 4.670184 
1 1 1   23   10   13 o   56.104   2.1288  1366.59  100.396  1580.04  177.712  1266.54  121.672   59.091   3.3869   53.116   2.5798 5.975536 4.257541 
1 1 1   23   10   14 o   13.011   2.4609   89.785   30.856   8.6676   64.707  113.660   35.105   10.106   4.2491   15.917   2.4839 -5.810422 4.921819 
1 1 1   23   10   15 o   39.753   2.0953  722.784   63.935  692.699  126.430  733.122   74.110   39.027   3.6484   40.479   2.0619 -1.451530 4.190687 
1 1 1   23   10   16 o   18.345   2.0672  150.665   33.674   0.0000   0.0000  150.665   33.674  ?   ?    18.345   2.0672      ?      ? 
1 1 1   23   10   17 o   38.601   2.6009  670.995   89.149   0.0000   0.0000  670.995   89.149  ?   ?    38.601   2.6009      ?      ? 
1 1 1   23   10   18 o   10.888   2.6229   37.929   19.771   73.211   66.037   34.456   20.721   13.115   4.5933   8.6608   2.5336 4.454547 5.245743 
1 1 1   23   10   19 o   47.168   1.8399  1005.75   69.308  1008.20  130.338  1004.78   81.838   47.014   3.1222   47.321   1.9477 -0.3071709 3.679874 
1 1 1   23   10   20 o   23.871   1.5118  259.771   29.211  247.324   53.043  265.189   34.995   23.391   2.5539   24.351   1.6185 -0.9604702 3.023541 
1 1 1   23   10   21 f   38.426   1.6662  666.637   51.117  666.839   96.157  666.557   60.350   38.288   2.8283   38.564   1.7624 -0.2755241 3.332499 
1 1 1   23   10   22 o   35.690   1.8546  579.528   57.935  565.989   89.163  589.421   76.217   35.260   2.8478   36.119   2.3765 -0.8584099 3.709137 
1 1 1   23   10   23 o   39.724   2.1967  729.776   76.517  776.470  102.741  671.621  114.660   41.280   2.8030   38.169   3.3831 3.111214 4.393439 
1 1 1   23   11    0 o   8.9215   2.9050   51.743   25.461   58.634   36.405   45.145   35.622   9.5718   4.1487   8.2712   4.0675 -0.000000 0.000000 
1 1 1   23   11    1 o   35.978   1.3980  572.538   42.430  561.476   52.158  594.181   72.957   35.497   1.6548   36.459   2.2536 -0.9620399 2.795916 
1 1 1   23   11    2 o   30.782   1.4628  421.164   38.907  414.712   49.437  431.662   63.064   30.494   1.8258   31.071   2.2858 -0.5770264 2.925519 
1 1 1   23   11    3 o   10.155   1.9042   48.296   17.522   53.966   23.610   41.344   26.141   10.765   2.5154   9.5459   2.8594 1.218714 3.808350 
1 1 1   23   11    4 o  116.655   2.2648  6138.03  234.131  5703.79  331.309  6571.23  330.914  112.467   3.3176  120.843   3.0840 -8.376434 4.529599 
1 1 1   23   11    5 o   25.437   1.8383  289.486   35.587  291.264   72.250  288.916   40.891   25.424   3.2004   25.449   1.8096 -0.2500534E-01 3.676548 
1 1 1   23   11    6 o   36.170   1.5315  585.030   49.165  590.399   68.697  579.392   70.395   36.345   2.1287   35.996   2.2024 0.3488350 3.062994 
1 1 1   23   11    7 o   60.106   1.7675  1619.42   94.278  1552.64  133.047  1686.77  133.612   58.850   2.5461   61.361   2.4523 -2.510677 3.534993 
1 1 1   23   11    8 o   11.887   2.4178   57.963   18.585   66.746   59.881   57.027   19.550   12.649   4.3771   11.124   2.0549 1.524438 4.835508 
1 1 1   23   11    9 o   68.962   2.2961  2128.72  119.368  2177.31  246.428  2113.82  136.443   69.185   4.0113   68.739   2.2354 0.4458847 4.592170 
1 1 1   23   11   10 o   36.880   2.0313  621.907   54.116  593.721  116.557  629.653   61.101   36.199   3.6262   37.561   1.8320 -1.361683 4.062699 
1 1 1   23   11   11 o   39.372   1.8785  650.886   55.524  783.151  119.799  614.701   62.660   41.643   3.2398   37.100   1.9021 4.543564 3.756920 
1 1 1   23   11   12 o   17.216   1.7967  134.064   26.994  139.269   35.477  126.906   41.602   17.635   2.2656   16.797   2.7892 0.8378944 3.593389 
1 1 1   23   11   13 o   55.084   2.6559  1383.11  129.522  1277.15  184.515  1486.04  181.858   52.939   3.9253   57.229   3.5788 -4.290108 5.311824 
1 1 1   23   11   14 o   55.680   2.2737  1386.45  104.226  1446.00  187.894  1359.98  125.264   56.345   3.7555   55.015   2.5642 1.329762 4.547451 
1 1 1   23   11   15 o   27.159   2.2033  339.204   41.379  324.643   94.323  342.674   46.047   26.631   3.9888   27.687   1.8730 -1.056385 4.406688 
1 1 1   23   11   16 o   27.051   1.8939  327.311   45.491   0.0000   0.0000  327.311   45.491  ?   ?    27.051   1.8939      ?      ? 
1 1 1   23   11   17 o   28.050   2.4988  349.360   61.320  436.711   96.627  290.462   79.344   30.903   3.5214   25.197   3.5463 5.705372 4.997657 
1 1 1   23   11   18 o   8.3902   1.8934   32.801   13.771   0.0000   0.0000   32.801   13.771  ?   ?    8.3902   1.8934      ?      ? 
1 1 1   23   11   19 o   19.966   2.5491  178.722   33.455  199.355   81.712  174.566   36.670   20.224   4.6478   19.709   2.0954 0.5144157 5.098279 
1 1 1   23   11   20 o   22.675   2.7330  270.851   38.842  200.268   91.624  286.315   42.886   20.093   5.1206   25.257   1.9122 -5.164307 5.465991 
1 1 1   23   11   21 o   17.760   2.8064  133.575   37.716  192.566   79.943  116.686   42.776   19.815   4.6274   15.705   3.1766 4.110443 5.612781 
1 1 1   23   11   22 o   43.787   2.1861  856.706   75.378  924.893  147.364  832.544   87.723   44.641   3.7177   42.932   2.3011 1.708721 4.372236 
1 1 1   23   12    0 o   42.767   2.1690  821.073   81.883  821.073   81.883   0.0000   0.0000   42.767   2.1690   42.767   2.1690 -0.000000 0.000000 
1 1 1   23   12    1 o   19.674   1.6997  176.507   28.156  184.116   35.118  162.815   47.108   20.307   1.9476   19.041   2.7862 1.266314 3.399435 
1 1 1   23   12    2 f   27.837   1.2311  344.276   30.233  356.614   45.744  334.707   40.286   28.272   1.8222   27.401   1.6558 0.8704243 2.462119 
1 1 1   23   12    3 o   50.959   1.5301  1164.04   67.374  1174.54   86.125  1147.49  108.159   51.298   1.8908   50.621   2.4063 0.6772156 3.060292 
1 1 1   23   12    4 o   59.144   2.1723  1555.68  106.604  1629.93  189.707  1521.41  128.876   60.021   3.5596   58.267   2.4909 1.753410 4.344563 
1 1 1   23   12    5 o   17.065   1.5006  130.229   22.722  135.673   32.116  124.773   32.152   17.424   2.0757   16.705   2.1676 0.7194748 3.001214 
1 1 1   23   12    6 f   13.033   1.7709   84.743   18.637   57.680   31.539   99.264   23.103   11.149   3.0826   14.918   1.7440 -3.769416 3.541811 
1 1 1   23   12    7 o   15.628   1.9205  113.367   25.587  125.908   34.458   97.954   38.201   16.772   2.3138   14.484   3.0658 2.287589 3.840926 
1 1 1   23   12    8 o   27.076   2.2882  352.102   41.289  298.321   95.497  364.467   45.790   25.573   4.2056   28.580   1.8044 -3.006899 4.576366 
1 1 1   23   12    9 o   34.233   1.9490  480.507   47.789  607.930  111.268  451.685   52.919   36.660   3.4182   31.806   1.8737 4.853703 3.898052 
1 1 1   23   12   10 o   7.1150   2.2837   4.4466   13.674 -27.8690   68.352   5.7938   13.956   9.1205   4.0868   5.1094   2.0396 4.011121 4.567457 
1 1 1   23   12   11 o   48.758   2.6462  1078.33  113.865  1247.76  165.135  924.772  157.216   52.460   3.5450   45.056   3.9297 7.404118 5.292422 
1 1 1   23   12   12 o   37.698   2.5822  641.701   86.170  707.776  127.604  586.310  116.834   39.474   3.6406   35.922   3.6628 3.551487 5.164313 
1 1 1   23   12   13 o   55.072   2.3216  1388.28  104.293  1334.99  187.164  1412.28  125.599   54.075   3.8980   56.069   2.5228 -1.993637 4.643129 
1 1 1   23   12   14 o   8.0149   2.4240 -14.2736   21.708   42.042   60.121 -22.7158   23.278   11.278   4.3091   4.7520   2.2215 6.525623 4.848042 
1 1 1   23   12   15 o   40.950   1.9027  750.159   69.183   0.0000   0.0000  750.159   69.183  ?   ?    40.950   1.9027      ?      ? 
1 1 1   23   12   16 o   58.440   2.1052  1532.55  109.241   0.0000   0.0000  1532.55  109.241  ?   ?    58.440   2.1052      ?      ? 
1 1 1   23   12   17 o   26.812   2.5958  374.433   42.887  277.947   99.767  396.305   47.500   23.879   4.8702   29.744   1.7985 -5.864855 5.191676 
1 1 1   23   12   18 o   8.2086   2.2985   31.213   17.419   0.0000   0.0000   31.213   17.419  ?   ?    8.2086   2.2985      ?      ? 
1 1 1   23   12   19 o   26.588   1.6647  316.400   39.302   0.0000   0.0000  316.400   39.302  ?   ?    26.588   1.6647      ?      ? 
1 1 1   23   12   20 o   39.639   2.1696  728.878   58.745  700.152  135.775  735.494   65.160   38.784   3.9426   40.495   1.8121 -1.711357 4.339145 
1 1 1   23   12   21 o   40.811   2.2337  745.731   74.250  807.868  137.438  720.120   88.235   41.744   3.7079   39.878   2.4919 1.866180 4.467459 
1 1 1   23   12   22 o   14.098   3.2130   94.579   45.191   76.853   76.921  103.922   55.844   13.536   4.9321   14.660   4.1193 -1.123620 6.426053 
1 1 1   23   13    0 o   67.147   2.7786  2023.67  165.024  2023.67  165.024   0.0000   0.0000   67.147   2.7786   67.147   2.7786 -0.000000 0.000000 
1 1 1   23   13    1 o   57.227   1.5977  1452.06   79.987  1392.19  103.624  1540.32  125.815   55.813   2.0910   58.642   2.4162 -2.829323 3.195354 
1 1 1   23   13    2 o   15.334   1.4358  102.660   19.281  119.833   30.515   91.247   24.876   16.374   2.0988   14.294   1.9599 2.079825 2.871592 
1 1 1   23   13    3 o   63.822   1.6724  1807.41   93.581  1726.16  121.834  1924.32  146.145   62.123   2.2087   65.521   2.5120 -3.398155 3.344878 
1 1 1   23   13    4 o   43.867   1.6022  826.062   57.438  950.724  107.344  776.051   67.990   46.033   2.6262   41.701   1.8362 4.331573 3.204418 
1 1 1   23   13    5 o   65.024   2.2230  1965.89  110.757  1784.07  216.391  2030.43  128.924   62.662   3.8891   67.385   2.1547 -4.722488 4.446095 
1 1 1   23   13    6 o   88.619   2.3160  3546.55  182.139  3405.14  257.145  3688.93  258.025   86.818   3.3357   90.420   3.2138 -3.601402 4.631934 
1 1 1   23   13    7 f   47.794   1.6775  1022.67   71.129  1040.98  103.079  1006.03   98.276   48.195   2.4087   47.392   2.3353 0.8026962 3.354949 
1 1 1   23   13    8 o   36.069   1.4436  583.343   43.752  576.173   74.922  587.054   53.897   35.860   2.3530   36.279   1.6731 -0.4191017 2.887189 
1 1 1   23   13    9 o   21.698   2.0578  152.544   26.910  306.590   84.998  135.383   28.369   25.983   3.6841   17.413   1.8348 8.570110 4.115677 
1 1 1   23   13   10 o   52.732   2.2778  1259.96   95.536  1248.45  180.344  1264.44  112.639   52.356   3.8793   53.107   2.3886 -0.7512093 4.555684 
1 1 1   23   13   11 o   9.7879   2.9009 -11.9510   43.714   48.410   70.295 -50.0112   55.819   12.143   4.6548   7.4327   3.4631 4.710434 5.801718 
1 1 1   23   13   12 o   63.848   2.4104  1823.96  126.476  1919.72  229.142  1782.01  151.672   64.783   3.9835   62.913   2.7151 1.869495 4.820743 
1 1 1   23   13   13 o   56.008   2.0605  1312.49   87.050  1619.37  187.365  1228.02   98.304   59.656   3.5371   52.360   2.1144 7.295681 4.120919 
1 1 1   23   13   14 o   50.773   1.9618  1154.08   88.443   0.0000   0.0000  1154.08   88.443  ?   ?    50.773   1.9618      ?      ? 
1 1 1   23   13   15 o   24.901   1.6944  277.248   37.465   0.0000   0.0000  277.248   37.465  ?   ?    24.901   1.6944      ?      ? 
1 1 1   23   13   16 o   93.067   3.1976  4137.01  243.873  3852.55  427.807  4273.94  296.824   89.618   5.3761   96.517   3.4634 -6.899498 6.395172 
1 1 1   23   13   17 o   33.871   2.4985  576.870   62.011  433.052  121.390  627.653   72.133   30.387   4.4990   37.354   2.1747 -6.967535 4.997014 
1 1 1   23   13   18 o   41.347   2.3968  851.953   68.265  673.594  147.586  900.499   76.997   37.902   4.3853   44.792   1.9359 -6.890049 4.793583 
1 1 1   23   13   19 o   31.812   2.4525  457.724   69.275   0.0000   0.0000  457.724   69.275  ?   ?    31.812   2.4525      ?      ? 
1 1 1   23   13   20 o   48.731   2.0648  1080.07   86.827  1095.24  140.674  1070.74  110.355   48.856   3.2427   48.605   2.5570 0.2506332 4.129565 
1 1 1   23   13   21 o   38.994   2.5396  701.640   86.758  722.573  134.812  686.842  113.349   39.364   3.8570   38.625   3.3049 0.7387619 5.079271 
1 1 1   23   14    0 o   22.704   1.9237  234.399   38.142  234.399   38.142   0.0000   0.0000   22.704   1.9237   22.704   1.9237 -0.000000 0.000000 
1 1 1   23   14    1 o   38.125   1.5148  641.985   49.922  684.544   81.520  616.446   63.149   39.095   2.3483   37.154   1.9141 1.941193 3.029589 
1 1 1   23   14    2 o   22.930   1.3769  232.962   27.887  217.193   37.192  253.216   42.150   22.054   1.8992   23.806   1.9940 -1.751768 2.753706 
1 1 1   23   14    3 o   39.101   1.9826  683.131   68.837   0.0000   0.0000  683.131   68.837  ?   ?    39.101   1.9826      ?      ? 
1 1 1   23   14    4 f   34.598   1.7717  547.990   48.811  511.394   90.628  562.944   57.932   33.686   3.0299   35.510   1.8373 -1.824493 3.543458 
1 1 1   23   14    5 o   26.507   1.4056  314.638   31.534  311.842   53.241  316.149   39.138   26.389   2.2721   26.624   1.6555 -0.2349377 2.811279 
1 1 1   23   14    6 o   26.740   1.4314  326.023   32.187  298.769   53.896  341.131   40.128   25.822   2.3506   27.657   1.6340 -1.835779 2.862779 
1 1 1   23   14    7 o   6.9499   1.4444   25.182   10.411 -13.7537   24.746   33.556   11.476   5.3572   2.4245   8.5427   1.5708 -3.185540 2.888885 
1 1 1   23   14    8 o   35.394   1.5769  570.799   48.039  606.765   62.018  516.847   75.958   36.855   1.8951   33.934   2.5209 2.920502 3.153779 
1 1 1   23   14    9 o   5.3595   1.7164 -18.4185   17.633 -30.1206   23.143  -2.2213   27.227   4.4505   2.1205   6.2684   2.6995 -1.817849 3.432770 
1 1 1   23   14   10 o   9.6043   2.9402  -4.9973   45.445  -2.8597   71.116  -6.4727   59.083   10.114   4.3594   9.0942   3.9464 1.020222 5.880310 
1 1 1   23   14   11 o   71.772   2.5275  2319.32  150.986  2417.01  266.481  2273.13  183.236   72.577   4.1351   70.968   2.9078 1.608971 5.055091 
1 1 1   23   14   12 o   31.334   2.3476  473.254   45.049  407.440  115.753  485.002   48.905   29.710   4.3877   32.957   1.6712 -3.246624 4.695194 
1 1 1   23   14   13 o   77.793   2.5189  2724.33  148.880  2844.43  304.729  2686.67  170.630   78.340   4.3807   77.246   2.4877 1.094391 5.037770 
1 1 1   23   14   14 o   35.894   1.9221  577.484   61.262   0.0000   0.0000  577.484   61.262  ?   ?    35.894   1.9221      ?      ? 
1 1 1   23   14   15 o   35.331   1.5782  537.052   47.523  651.005   82.126  479.688   58.269   37.977   2.4355   32.685   2.0077 5.291451 3.156338 
1 1 1   23   14   16 o   32.555   2.1964  482.553   50.535  483.903  113.112  482.217   56.486   32.324   3.9410   32.786   1.9403 -0.4618835 4.392731 
1 1 1   23   14   17 o   18.063   2.8052  148.157   38.138  166.027   81.317  143.118   43.181   18.368   4.8966   17.758   2.7385 0.6095505 5.610341 
1 1 1   23   14   18 o   32.615   2.2728  507.970   47.086  457.010  116.864  517.846   51.446   31.231   4.2142   33.999   1.7041 -2.767942 4.545673 
1 1 1   23   14   19 o   9.6296   2.7885   13.295   30.689   45.208   70.904   5.9389   34.043   11.852   4.6387   7.4073   3.0961 4.444543 5.577060 
1 1 1   23   14   20 o   32.266   2.5411  472.306   72.803   0.0000   0.0000  472.306   72.803  ?   ?    32.266   2.5411      ?      ? 
1 1 1   23   15    0 o   4.9233   3.2158  -3.8859   34.512  -3.8859   34.512   0.0000   0.0000   4.9233   3.2158   4.9233   3.2158 -0.000000 0.000000 
1 1 1   23   15    1 o   32.930   1.6603  483.094   48.406  529.638   71.664  444.043   65.643   34.380   2.3475   31.479   2.3484 2.900536 3.320542 
1 1 1   23   15    2 o   11.387   2.0616   76.143   20.285 -10.7523   54.142   90.332   21.878   8.5460   3.7418   14.228   1.7317 -5.682175 4.123123 
1 1 1   23   15    3 o   24.888   1.8596  294.368   36.881  239.305   65.625  319.789   44.589   23.017   3.2110   26.759   1.8766 -3.742018 3.719197 
1 1 1   23   15    4 o   84.331   2.0736  3257.03  150.552  2962.37  238.068  3453.40  194.348   80.931   3.3129   87.731   2.4949 -6.800133 4.147214 
1 1 1   23   15    5 o   48.478   1.7188  1054.15   73.978  1063.13  104.226  1045.03  105.020   48.690   2.4108   48.266   2.4505 0.4240990 3.437508 
1 1 1   23   15    6 o   47.638   1.7152  1018.71   72.505  988.605  103.289  1047.95  101.802   46.933   2.4785   48.343   2.3716 -1.410107 3.430380 
1 1 1   23   15    7 f   27.214   1.9433  333.790   45.547  335.036   57.854  331.759   73.865   27.328   2.3842   27.101   3.0695 0.2263565 3.886689 
1 1 1   23   15    8 f   26.898   1.9872  333.605   45.639  358.130   58.469  295.361   73.014   28.255   2.3305   25.541   3.2195 2.714304 3.974437 
1 1 1   23   15    9 o   42.868   1.7530  825.656   66.716  805.049   93.931  846.636   94.776   42.324   2.4994   43.411   2.4587 -1.087936 3.506059 
1 1 1   23   15   10 o   60.088   1.9155  1627.12  102.194  1631.90  143.777  1622.24  145.284   60.183   2.6905   59.993   2.7273 0.1905174 3.831029 
1 1 1   23   15   11 o   85.959   2.6867  3362.91  174.871  3429.60  357.359  3341.91  200.519   85.814   4.6899   86.103   2.6227 -0.2887192 5.373393 
1 1 1   23   15   12 o   23.744   2.8407  291.486   40.319  226.820  101.681  303.551   43.919   21.456   5.3543   26.032   1.9000 -4.576483 5.681435 
1 1 1   23   15   13 o   20.556   2.0602  189.780   37.604   0.0000   0.0000  189.780   37.604  ?   ?    20.556   2.0602      ?      ? 
1 1 1   23   15   14 o   36.893   1.9162  610.544   62.771   0.0000   0.0000  610.544   62.771  ?   ?    36.893   1.9162      ?      ? 
1 1 1   23   15   15 o   53.689   2.4020  1373.37   92.541  1228.42  196.612  1414.63  104.886   51.278   4.3181   56.100   2.1056 -4.821449 4.804084 
1 1 1   23   15   16 o   15.531   2.8163  111.563   31.809  110.238   79.857  111.812   34.679   15.339   5.0554   15.723   2.4839 -0.3844500 5.632693 
1 1 1   23   15   17 o   39.153   2.1881  687.484   63.114  725.305  135.251  676.955   71.360   39.516   3.8546   38.790   2.0718 0.7259178 4.376104 
1 1 1   23   15   18 o   14.726   2.8762   96.701   30.702  109.232   79.942   94.534   33.252   15.255   5.0596   14.197   2.7371 1.058001 5.752461 
1 1 1   23   15   19 o   13.038   2.3614   77.671   27.675   55.690   36.125  108.898   43.058   10.965   3.3775   15.112   3.3012 -4.146362 4.722867 
1 1 1   23   16    0 f   26.547   2.6354  339.292   55.478  314.919   89.735  354.371   70.584   25.408   4.3638   27.686   2.9561 -0.000000 0.000000 
1 1 1   23   16    1 o   26.731   2.3613  320.487   55.064  340.784   87.443  307.151   70.883   27.383   3.5963   26.080   3.0609 1.303015 4.722606 
1 1 1   23   16    2 o   23.557   2.3556  248.894   49.274   0.0000   0.0000  248.894   49.274  ?   ?    23.557   2.3556      ?      ? 
1 1 1   23   16    3 o   54.008   2.1826  1364.27   97.685  1178.31  165.085  1464.46  121.176   50.887   3.6536   57.129   2.3888 -6.242615 4.365180 
1 1 1   23   16    4 o   35.748   1.6377  573.257   51.925  538.925   73.008  608.401   73.866   34.656   2.3725   36.841   2.2581 -2.184498 3.275307 
1 1 1   23   16    5 o   67.563   1.9916  2059.07  119.317  2186.11  169.059  1932.98  168.424   69.670   2.7328   65.455   2.8979 4.215462 3.983169 
1 1 1   23   16    6 o   30.710   1.6805  424.245   45.698  390.074   64.841  457.965   64.414   29.464   2.4784   31.956   2.2701 -2.491943 3.360934 
1 1 1   23   16    7 o   57.393   1.6129  1468.72   81.448  1542.63  125.098  1414.35  107.307   58.606   2.4039   56.181   2.1511 2.425228 3.225844 
1 1 1   23   16    8 o   62.686   1.8791  1767.60  104.489  1837.67  151.964  1704.76  143.905   63.855   2.6802   61.518   2.6345 2.336971 3.758144 
1 1 1   23   16    9 o   13.914   2.3381   91.845   28.170   94.431   36.728   88.151   43.902   14.182   3.0098   13.646   3.5789 0.5354357 4.676299 
1 1 1   23   16   10 f   33.945   1.4644  503.841   42.211  561.564   72.622  474.391   51.873   35.332   2.3148   32.559   1.7943 2.772758 2.928806 
1 1 1   23   16   11 o   12.171   2.5409   67.538   15.423   30.976   82.126   68.875   15.702   11.920   4.8783   12.421   1.4237 -0.5008631 5.081785 
1 1 1   23   16   12 o   12.328   2.9763   71.851   32.211   0.0000   0.0000   71.851   32.211  ?   ?    12.328   2.9763      ?      ? 
1 1 1   23   16   13 o   33.632   1.7532  506.488   52.357   0.0000   0.0000  506.488   52.357  ?   ?    33.632   1.7532      ?      ? 
1 1 1   23   16   14 o   20.478   2.8861  196.236   36.703  201.384   97.478  195.386   39.618   20.115   5.3606   20.841   2.1409 -0.7254448 5.772283 
1 1 1   23   16   15 o   60.354   2.3919  1672.20  104.615  1677.72  226.090  1670.69  118.007   59.813   4.2570   60.895   2.1824 -1.082249 4.783813 
1 1 1   23   16   16 o   9.6321   2.2929   43.963   17.101 -43.9454   74.432   48.862   17.571   9.0083   4.1260   10.256   2.0013 -1.247692 4.585719 
1 1 1   23   16   17 o   35.252   2.5137  610.630   64.949  506.428  130.853  644.694   74.816   32.703   4.5062   37.800   2.2290 -5.096767 5.027336 
1 1 1   23   16   18 o   30.406   2.4342  416.492   58.228  450.145  113.890  404.583   67.752   30.954   4.1437   29.859   2.5555 1.094931 4.868333 
1 1 1   23   17    1 o   61.672   2.2555  1729.74  118.011  1699.97  197.500  1746.28  147.174   61.069   3.6422   62.274   2.6616 -1.204514 4.511019 
1 1 1   23   17    2 o   42.598   2.4200  815.199   91.535   0.0000   0.0000  815.199   91.535  ?   ?    42.598   2.4200      ?      ? 
1 1 1   23   17    3 o   25.008   1.5411  283.790   33.612  259.343   51.312  302.164   44.484   24.027   2.4051   25.989   1.9276 -1.962387 3.082275 
1 1 1   23   17    4 o   20.126   1.6383  180.204   28.962  192.872   44.941  171.206   37.877   20.713   2.4435   19.540   2.1831 1.173553 3.276659 
1 1 1   23   17    5 o   28.348   1.5179  375.702   34.984  319.995   61.053  402.934   42.687   26.653   2.5797   30.042   1.6002 -3.388300 3.035707 
1 1 1   23   17    6 o   48.686   1.6069  1076.42   66.657  1021.90  109.553  1108.47   83.995   47.611   2.5914   49.761   1.9010 -2.150589 3.213886 
1 1 1   23   17    7 o   24.983   1.7768  278.672   37.006  289.285   65.117  273.610   44.975   25.268   2.9023   24.699   2.0507 0.5693703 3.553683 
1 1 1   23   17    8 o   52.780   2.2207  1271.91   99.139  1279.83  123.131  1257.30  167.161   53.221   2.6056   52.339   3.5969 0.8820953 4.441467 
1 1 1   23   17    9 o   35.997   2.1357  599.856   64.450  622.857   80.002  557.330  108.782   37.154   2.4250   34.839   3.5164 2.314999 4.271495 
1 1 1   23   17   10 o   32.827   1.4761  472.673   41.024  522.690   70.931  447.534   50.287   34.048   2.3462   31.606   1.7918 2.441711 2.952166 
1 1 1   23   17   11 o   39.741   1.8289  715.779   55.636  711.000  111.454  717.365   64.208   39.467   3.1804   40.016   1.8071 -0.5486183 3.657889 
1 1 1   23   17   12 o   60.757   2.2094  1661.81  119.194   0.0000   0.0000  1661.81  119.194  ?   ?    60.757   2.2094      ?      ? 
1 1 1   23   17   13 o   25.454   2.3840  271.453   40.587  340.062  102.630  258.734   44.190   26.925   4.2927   23.983   2.0751 2.942612 4.767923 
1 1 1   23   17   14 o   34.627   2.2901  535.040   54.280  573.286  128.564  526.744   59.879   35.015   4.1350   34.239   1.9696 0.7765198 4.580119 
1 1 1   23   17   15 o   26.899   2.9208  382.353   46.476  287.911  114.838  400.851   50.824   23.923   5.5185   29.874   1.9160 -5.951122 5.841672 
1 1 1   23   17   16 o   34.057   2.3632  551.835   50.695  507.733  127.665  560.091   55.237   32.778   4.3864   35.335   1.7605 -2.557327 4.726467 
1 1 1   23   18    0 o   71.697   2.9503  2342.44  185.472  2459.71  278.734  2249.25  248.462   73.237   4.3206   70.157   4.0186 -0.000000 0.000000 
1 1 1   23   18    1 o   40.038   2.5558  753.697   87.330  820.552  112.536  652.487  138.464   42.529   2.9801   37.547   4.1531 4.981068 5.111649 
1 1 1   23   18    2 o   61.689   2.5080  1779.10  124.488  1651.09  226.023  1834.83  149.149   59.642   4.2679   63.737   2.6354 -4.094353 5.015996 
1 1 1   23   18    3 o   68.479   2.7031  2272.08  132.575  1959.01  279.081  2363.31  150.659   64.503   4.8726   72.455   2.3418 -7.952034 5.406158 
1 1 1   23   18    4 o   40.498   1.5744  739.206   55.344  730.158   87.738  745.185   71.323   40.235   2.4558   40.761   1.9706 -0.5256920 3.148724 
1 1 1   23   18    5 o   25.638   1.5875  293.580   35.612  308.832   55.882  283.149   46.212   26.169   2.4049   25.107   2.0728 1.061619 3.174941 
1 1 1   23   18    6 o   50.690   1.6072  1146.20   70.322  1204.06  114.875  1111.52   88.932   51.625   2.5060   49.755   2.0130 1.870922 3.214342 
1 1 1   23   18    7 o   16.671   2.9746  127.990   37.308  125.037   41.580  140.182   84.495   16.342   2.9751   16.999   5.1518 -0.6573048 5.949169 
1 1 1   23   18    8 o   45.227   1.7996  923.460   72.221  877.917  100.364  972.366  104.005   44.066   2.5650   46.389   2.5250 -2.322781 3.599286 
1 1 1   23   18    9 o   28.696   1.6617  370.246   42.264  402.682   61.406  341.050   58.259   29.894   2.3134   27.498   2.3860 2.395521 3.323365 
1 1 1   23   18   10 o   14.131   1.9120  104.803   19.411   69.778   39.714  115.796   22.250   12.169   3.4926   16.093   1.5570 -3.924236 3.823958 
1 1 1   23   18   11 o   35.763   1.6580  544.072   46.934  652.606   93.303  507.305   54.305   37.893   2.7730   33.632   1.8184 4.261135 3.316044 
1 1 1   23   18   12 o   49.111   2.4053  1106.78   92.823  1114.46  178.819  1103.95  108.601   48.827   4.1245   49.396   2.4760 -0.5697212 4.810646 
1 1 1   23   18   13 o   13.165   2.1658   83.547   25.005   65.668   36.747   98.964   34.123   11.795   3.3512   14.535   2.7446 -2.739622 4.331666 
1 1 1   23   18   14 o   37.255   1.7048  613.513   52.901  670.194   94.291  587.478   63.906   38.370   2.7675   36.140   1.9914 2.230076 3.409539 
1 1 1   23   18   15 o   34.783   2.4930  560.814   66.689  557.035  132.080  562.107   77.261   34.346   4.3309   35.220   2.4705 -0.8735580 4.985970 
1 1 1   23   19    0 o   11.646   4.4977   83.692   44.141   0.0000   0.0000   83.692   44.141   11.646   4.4977   11.646   4.4977 -0.000000 0.000000 
1 1 1   23   19    1 o   18.872   1.8536  161.590   30.928  178.772   43.781  144.474   43.698   19.895   2.4783   17.849   2.7572 2.046055 3.707274 
1 1 1   23   19    2 o   5.3374   1.7989 -22.8715   17.726 -18.5746   19.515 -43.1426   42.386   4.3679   2.0393   6.3070   2.9641 -1.939120 3.597894 
1 1 1   23   19    3 o   16.530   2.8869  125.693   35.731  130.382   82.470  124.609   39.646   16.474   5.1079   16.586   2.6919 -0.1118946 5.773800 
1 1 1   23   19    4 o   24.195   2.2752  229.617   39.255  335.941   94.371  207.371   43.167   26.931   3.9465   21.459   2.2654 5.471113 4.550450 
1 1 1   23   19    5 o   38.584   1.8659  682.836   57.709  652.004  106.491  695.655   68.666   37.795   3.1732   39.373   1.9641 -1.577747 3.731826 
1 1 1   23   19    6 o   20.989   2.1226  210.215   37.008  243.752   49.072  165.984   56.355   23.246   2.3774   18.733   3.5172 4.513163 4.245300 
1 1 1   23   19    7 o   19.768   1.7149  170.357   29.541  211.249   47.667  144.858   37.640   21.619   2.4832   17.917   2.3660 3.701952 3.429852 
1 1 1   23   19    8 o   25.440   1.5912  283.119   35.392  359.629   55.600  231.003   45.889   28.250   2.2166   22.631   2.2836 5.618986 3.182478 
1 1 1   23   19    9 o   49.009   1.6850  1086.63   73.229  1124.04  102.180  1047.13  104.999   49.905   2.3059   48.114   2.4577 1.790901 3.370075 
1 1 1   23   19   10 o   11.423   1.8970   44.526   17.626  108.008   36.630   25.397   20.107   15.183   2.8208   7.6633   2.5373 7.519948 3.794033 
1 1 1   23   19   11 o   80.375   2.0128  2921.34  140.697  3043.00  224.536  2842.69  180.535   81.555   3.1006   79.194   2.5673 2.360672 4.025559 
1 1 1   23   19   12 o   17.645   2.7843  149.319   23.018  141.049   90.760  149.888   23.796   16.981   5.3727   18.309   1.4637 -1.328747 5.568517 
1 1 1   23   19   13 o   25.647   2.9345  332.753   52.819  277.837  108.791  349.691   60.418   23.510   5.3337   27.784   2.4490 -4.273540 5.869095 
1 1 1   23   20    0 o   55.322   3.5110  1399.78  170.877   0.0000   0.0000  1399.78  170.877   55.322   3.5110   55.322   3.5110 -0.000000 0.000000 
1 1 1   23   20    1 o   23.106   1.9230  230.576   38.482  182.005   48.718  311.161   62.753   20.022   2.7402   26.189   2.6986 -6.166203 3.845937 
1 1 1   23   20    2 o   42.233   1.7523  807.315   65.320  923.442   93.691  697.482   91.116   45.235   2.3326   39.231   2.6157 6.003860 3.504654 
1 1 1   23   20    3 o   39.777   2.7834  776.005   91.755  894.697  117.367  589.443  147.145   44.291   2.9843   35.263   4.6994 9.027496 5.566898 
1 1 1   23   20    4 o   20.567   3.0318  229.029   46.591  148.664   95.391  254.207   53.393   17.441   5.5070   23.693   2.5379 -6.251865 6.063623 
1 1 1   23   20    5 o   67.819   2.6527  2114.13  147.343  2177.31  266.473  2086.31  176.835   67.996   4.4135   67.643   2.9442 0.3528442 5.305409 
1 1 1   23   20    6 o   29.431   1.8349  392.301   47.738  389.351   64.449  395.888   71.056   29.336   2.4742   29.526   2.7103 -0.1901455 3.669775 
1 1 1   23   20    7 o   26.254   1.7023  320.129   38.118  275.698   60.530  349.327   49.069   24.627   2.7681   27.880   1.9821 -3.253109 3.404551 
1 1 1   23   20    8 o   15.755   1.7790  120.357   19.428  103.937   41.286  125.027   22.018   14.788   3.2343   16.723   1.4828 -1.935575 3.557983 
1 1 1   23   20    9 o   16.108   1.9251  116.347   23.295  127.517   46.991  112.707   26.823   16.377   3.3446   15.839   1.9072 0.5377855 3.850113 
1 1 1   23   20   10 o   55.186   1.8173  1379.65   88.837  1416.80  130.936  1347.97  120.929   55.840   2.6408   54.533   2.4974 1.307220 3.634655 
1 1 1   23   21    0 o   18.025   3.2608  211.135   48.455   81.385   77.617  293.993   62.025   10.950   5.8506   25.099   2.8815 -0.000000 0.000000 
1 1 1   23   21    1 o   47.081   2.0535  1000.02   83.500  967.349  105.685  1054.29  136.213   46.198   2.5764   47.964   3.1983 -1.766354 4.106921 
1 1 1   23   21    2 o   58.912   2.1993  1561.05  111.898  1477.30  141.042  1703.31  183.817   56.988   2.7873   60.836   3.4028 -3.847519 4.398655 
1 1 1   23   21    3 o   22.922   1.6532  235.653   32.096  242.962   54.582  231.790   39.681   23.134   2.6571   22.709   1.9679 0.4249706 3.306452 
1 1 1   23   21    4 o   53.421   2.7304  1329.74  127.203  1337.64  165.600  1318.38  198.663   53.855   3.4630   52.987   4.2224 0.8684273 5.460875 
1 1 1   23   21    5 o   42.170   2.9673  834.592  111.050  798.159  154.861  873.160  159.333   41.203   4.2328   43.137   4.1598 -1.933487 5.934663 
1 1 1   23   21    6 o   53.876   1.6786  1301.80   78.269  1362.64  126.835  1264.38   99.466   54.781   2.6075   52.971   2.1147 1.810337 3.357236 
1 1 1   23   21    7 o   32.282   1.7516  472.773   50.125  441.753   70.880  503.803   70.893   31.200   2.5585   33.365   2.3929 -2.164536 3.503153 
1 1 1   24    0    0 o  148.684   6.7086 10004.85  881.587 10004.85  881.587   0.0000   0.0000  148.684   6.7086  148.684   6.7086 -0.000000 0.000000 
1 1 1   24    0    1 o   13.794   1.8136   88.912   21.149   88.912   21.149   0.0000   0.0000   13.794   1.8136   13.794   1.8136 -0.000000 0.000000 
1 1 1   24    0    2 o  136.816   6.3056  8558.68  762.330  8558.68  762.330   0.0000   0.0000  136.816   6.3056  136.816   6.3056 -0.000000 0.000000 
1 1 1   24    0    3 o   7.7362   4.0869   38.759   37.517   38.759   37.517   0.0000   0.0000   7.7362   4.0869   7.7362   4.0869 -0.000000 0.000000 
1 1 1   24    0    4 o   8.7778   4.2648   50.809   38.967   50.809   38.967   0.0000   0.0000   8.7778   4.2648   8.7778   4.2648 -0.000000 0.000000 
1 1 1   24    0    5 o   69.297   2.6714  2150.41  163.825  2150.41  163.825   0.0000   0.0000   69.297   2.6714   69.297   2.6714 -0.000000 0.000000 
1 1 1   24    0    6 o   37.848   2.1281  643.667   71.000  643.667   71.000   0.0000   0.0000   37.848   2.1281   37.848   2.1281 -0.000000 0.000000 
1 1 1   24    0    7 o   20.343   2.3690  191.685   41.278  191.685   41.278   0.0000   0.0000   20.343   2.3690   20.343   2.3690 -0.000000 0.000000 
1 1 1   24    0    8 f   28.807   1.7826  373.401   45.198  373.401   45.198   0.0000   0.0000   28.807   1.7826   28.807   1.7826 -0.000000 0.000000 
1 1 1   24    0    9 o   27.231   2.2436  337.017   53.402  337.017   53.402   0.0000   0.0000   27.231   2.2436   27.231   2.2436 -0.000000 0.000000 
1 1 1   24    0   10 o   3.6086   2.4241  -8.9875   21.990  -8.9875   21.990   0.0000   0.0000   3.6086   2.4241   3.6086   2.4241 -0.000000 0.000000 
1 1 1   24    0   12 o   67.280   2.6573  2029.80  158.189  2029.80  158.189   0.0000   0.0000   67.280   2.6573   67.280   2.6573 -0.000000 0.000000 
1 1 1   24    0   13 o   9.1574   3.9137   53.395   32.467   53.395   32.467   0.0000   0.0000   9.1574   3.9137   9.1574   3.9137 -0.000000 0.000000 
1 1 1   24    0   14 o   58.330   3.4789  1541.53  178.719  1541.53  178.719   0.0000   0.0000   58.330   3.4789   58.330   3.4789 -0.000000 0.000000 
1 1 1   24    0   15 o   15.322   5.0169  134.678   60.495  134.678   60.495   0.0000   0.0000   15.322   5.0169   15.322   5.0169 -0.000000 0.000000 
1 1 1   24    0   18 o   4.9407   3.0801   6.8529   27.469   6.8529   27.469   0.0000   0.0000   4.9407   3.0801   4.9407   3.0801 -0.000000 0.000000 
1 1 1   24    0   19 o   26.702   2.3428  325.872   54.565  325.872   54.565   0.0000   0.0000   26.702   2.3428   26.702   2.3428 -0.000000 0.000000 
1 1 1   24    0   20 o   9.3861   3.8199   55.313   31.259   55.313   31.259   0.0000   0.0000   9.3861   3.8199   9.3861   3.8199 -0.000000 0.000000 
1 1 1   24    0   21 o   24.747   2.1836  292.977   41.969  303.394   51.414  272.172   72.660   25.750   2.2903   23.743   3.7186 -0.000000 0.000000 
1 1 1   24    0   22 o   80.441   3.0178  2925.20  214.865  2925.20  214.865   0.0000   0.0000   80.441   3.0178   80.441   3.0178 -0.000000 0.000000 
1 1 1   24    0   23 o   16.998   1.9824  134.173   28.859  134.173   28.859   0.0000   0.0000   16.998   1.9824   16.998   1.9824 -0.000000 0.000000 
1 1 1   24    0   24 o   20.350   3.5623  203.167   58.468  203.167   58.468   0.0000   0.0000   20.350   3.5623   20.350   3.5623 -0.000000 0.000000 
1 1 1   24    1    0 o   70.417   3.8566  2240.42  239.485  2240.42  239.485   0.0000   0.0000   70.417   3.8566   70.417   3.8566 -0.000000 0.000000 
1 1 1   24    1    1 o   44.025   1.5512  865.544   60.625  845.132   85.695  885.996   85.779   43.502   2.2185   44.548   2.1686 -1.045086 3.102314 
1 1 1   24    1    2 o   65.036   2.2072  1881.36  120.599  1843.88  147.613  1956.59  209.139   64.188   2.5899   65.884   3.5749 -1.696114 4.414491 
1 1 1   24    1    3 o   14.937   2.3940  103.460   32.487  145.401   46.082   62.021   45.806   18.008   2.8820   11.866   3.8235 6.141452 4.787995 
1 1 1   24    1    4 o   79.977   2.9267  2897.59  207.841  2894.68  293.637  2900.52  294.228   79.938   4.1369   80.017   4.1411 -0.7902527E-01 5.853444 
1 1 1   24    1    5 o   64.808   1.8196  1880.38  104.574  1997.77  148.340  1764.41  147.443   66.835   2.4996   62.782   2.6449 4.052109 3.639144 
1 1 1   24    1    6 o  102.618   2.4588  4744.18  223.918  4560.93  316.675  4927.42  316.660  100.607   3.5449  104.629   3.4084 -4.022141 4.917669 
1 1 1   24    1    7 o   39.840   1.4730  704.771   51.959  758.501   77.129  660.128   70.305   41.220   2.1073   38.459   2.0587 2.761024 2.946021 
1 1 1   24    1    8 o   33.582   1.5115  504.046   45.002  538.845   63.869  469.738   63.417   34.740   2.0705   32.424   2.2027 2.316151 3.023093 
1 1 1   24    1    9 o   30.367   1.4012  411.511   37.337  410.508   49.151  412.879   57.410   30.336   1.8247   30.398   2.1269 -0.6184006E-01 2.802387 
1 1 1   24    1   10 o   23.998   1.9489  253.578   38.779  245.024   46.720  272.523   69.528   23.405   2.2481   24.592   3.1841 -1.186859 3.897726 
1 1 1   24    1   11 o  114.422   3.9013  6081.35  396.152  6323.71  561.639  5841.38  558.860  116.783   5.4162  112.062   5.6164 4.721176 7.802527 
1 1 1   24    1   12 o   41.867   1.8968  810.003   63.900  729.930  115.455  845.363   76.723   40.229   3.2322   43.505   1.9861 -3.276867 3.793597 
1 1 1   24    1   13 o   28.629   1.9219  363.765   45.582  356.233   55.038  380.215   81.334   28.220   2.1965   29.039   3.1544 -0.8188190 3.843747 
1 1 1   24    1   14 o   18.328   2.4514  174.585   34.453  201.028   41.139  112.471   63.050   21.195   2.1859   15.462   4.3884 5.733258 4.902702 
1 1 1   24    1   15 o   49.016   2.1019  1106.42   84.951  1151.26  103.839  1015.68  147.721   50.694   2.3068   47.338   3.5144 3.356834 4.203856 
1 1 1   24    1   16 o   43.858   3.1524  869.284  122.763   0.0000   0.0000  869.284  122.763  ?   ?    43.858   3.1524      ?      ? 
1 1 1   24    1   17 o   61.063   2.5670  1676.65  139.184   0.0000   0.0000  1676.65  139.184  ?   ?    61.063   2.5670      ?      ? 
1 1 1   24    1   18 o   21.852   1.3286  204.411   25.119  256.247   41.662  174.804   31.486   23.928   1.9609   19.776   1.7931 4.151960 2.657104 
1 1 1   24    1   19 o   32.656   1.9458  496.685   47.832  454.615   96.054  510.557   55.157   31.543   3.4295   33.770   1.8394 -2.227192 3.891658 
1 1 1   24    1   20 o   28.194   1.8513  369.215   40.644  339.367   77.707  380.455   47.687   27.254   3.2110   29.134   1.8434 -1.880039 3.702523 
1 1 1   24    1   21 o   21.100   1.5218  199.402   28.205  205.766   43.465  194.772   37.070   21.372   2.2904   20.828   2.0044 0.5434170 3.043620 
1 1 1   24    1   22 o   20.881   1.6903  196.862   31.326  189.316   43.679  204.853   44.951   20.467   2.4034   21.295   2.3773 -0.8273163 3.380513 
1 1 1   24    1   23 o   57.292   1.7830  1487.11   90.666  1517.16  127.339  1456.21  129.123   57.899   2.4769   56.685   2.5653 1.214031 3.565924 
1 1 1   24    1   24 o   37.815   2.2464  656.744   75.401  637.685  106.804  675.682  106.463   37.247   3.2293   38.383   3.1237 -1.135735 4.492886 
1 1 1   24    2    0 o   53.810   2.3140  1296.74  110.101  1296.74  110.101   0.0000   0.0000   53.810   2.3140   53.810   2.3140 -0.000000 0.000000 
1 1 1   24    2    1 o   68.194   2.2485  2056.00  129.132  1986.75  157.979  2195.41  224.162   66.612   2.6709   69.776   3.6180 -3.164650 4.497085 
1 1 1   24    2    2 f   85.504   2.5883  3239.57  186.574  3118.22  228.373  3483.12  323.531   83.333   3.0863   87.674   4.1559 -4.340736 5.176542 
1 1 1   24    2    3 o  102.777   3.5409  4837.54  322.335  5212.85  455.365  4460.61  456.339  106.902   4.7972   98.652   5.2095 8.249344 7.081806 
1 1 1   24    2    4 f   87.394   2.6415  3410.15  194.124  3561.75  336.190  3334.32  237.767   88.617   4.2725   86.171   3.1075 2.446190 5.283039 
1 1 1   24    2    5 o   55.885   2.0573  1402.35   95.568  1394.81  167.426  1405.99  116.393   55.675   3.3867   56.094   2.3368 -0.4194374 4.114662 
1 1 1   24    2    6 o   56.141   1.6850  1408.43   83.983  1440.96  119.947  1377.15  117.627   56.778   2.3792   55.505   2.3867 1.272430 3.369955 
1 1 1   24    2    7 o   28.287   1.4876  356.899   37.332  336.674   52.003  378.405   53.625   27.459   2.1329   29.116   2.0742 -1.656559 2.975143 
1 1 1   24    2    8 o   76.311   2.0094  2613.69  136.135  2668.83  192.901  2558.98  192.150   77.120   2.8170   75.502   2.8661 1.617973 4.018726 
1 1 1   24    2    9 o   51.329   1.6580  1179.03   75.532  1227.43  107.294  1131.47  106.349   52.380   2.3069   50.278   2.3821 2.101864 3.316056 
1 1 1   24    2   10 o   37.341   2.1854  623.454   72.460  623.454   72.460   0.0000   0.0000   37.341   2.1854  ?   ?       ?      ? 
1 1 1   24    2   11 o   29.001   1.3868  378.853   35.082  395.117   46.110  356.498   54.058   29.764   1.7447   28.237   2.1560 1.526117 2.773516 
1 1 1   24    2   12 o   49.588   2.3816  1111.04  104.421  1246.82  149.614  982.085  145.807   52.583   3.2044   46.592   3.5243 5.990570 4.763284 
1 1 1   24    2   13 o   58.237   2.4487  1533.51  126.587  1582.92  181.322  1486.53  176.805   59.155   3.4520   57.319   3.4739 1.836117 4.897367 
1 1 1   24    2   14 o   23.159   1.3279  239.498   27.258  239.008   37.411  240.053   39.796   23.138   1.8209   23.181   1.9334 -0.4240799E-01 2.655895 
1 1 1   24    2   15 o   36.303   1.3483  591.090   40.981  581.546   70.624  595.934   50.320   36.043   2.2067   36.563   1.5499 -0.5193138 2.696649 
1 1 1   24    2   16 o   56.746   2.1578  1462.73  102.437  1426.92  176.193  1481.01  125.902   56.054   3.5399   57.438   2.4686 -1.383545 4.315677 
1 1 1   24    2   17 o   48.888   1.8681  1061.40   69.827  1103.89  141.870  1047.81   80.215   49.360   3.2369   48.416   1.8659 0.9442749 3.736167 
1 1 1   24    2   18 o   64.649   1.8716  1884.86  107.347  1806.86  152.488  1961.49  151.143   63.298   2.7131   66.000   2.5790 -2.702332 3.743289 
1 1 1   24    2   19 o   19.987   1.9373  160.489   30.418  226.392   62.965  140.426   34.741   22.298   3.1801   17.676   2.2135 4.622772 3.874607 
1 1 1   24    2   20 o   5.1310   2.3159 -11.5209   22.404   0.0000   0.0000 -11.5209   22.404  ?   ?    5.1310   2.3159      ?      ? 
1 1 1   24    2   21 o   26.928   2.1307  357.445   40.969  282.785   84.696  380.250   46.810   24.724   3.8580   29.131   1.8097 -4.407310 4.261318 
1 1 1   24    2   22 o   65.740   2.3909  1978.34  130.398  2011.24  229.866  1962.73  158.341   65.739   3.9379   65.741   2.7125 -0.2143860E-02 4.781709 
1 1 1   24    2   23 o   20.743   1.4673  189.960   26.335  178.239   33.240  209.721   43.159   19.925   1.8787   21.561   2.2543 -1.635643 2.934566 
1 1 1   24    2   24 o   12.693   2.3978   75.817   27.862   95.692   40.868   58.555   38.086   14.151   3.3112   11.235   3.4691 2.915683 4.795684 
1 1 1   24    3    1 o   43.486   1.6666  725.541   59.358  544.746   69.529  1211.45  113.986   34.924   2.2421   52.048   2.4664 -17.12447 3.333186 
1 1 1   24    3    2 o   62.905   2.1964  1771.43  115.529  1760.58  141.204  1793.40  200.928   62.733   2.5349   63.076   3.5875 -0.3427620 4.392721 
1 1 1   24    3    3 o   16.472   1.6612  138.032   20.730  166.848   25.835   85.944   34.735   19.360   1.5029   13.585   2.9630 5.775401 3.322361 
1 1 1   24    3    4 o   36.422   1.8765  608.864   56.229  552.393   97.940  636.630   68.675   35.069   3.1452   37.774   2.0475 -2.704853 3.752916 
1 1 1   24    3    5 o   32.882   1.7125  485.131   45.616  479.017   83.593  487.723   54.436   32.686   2.8802   33.077   1.8534 -0.3905640 3.424991 
1 1 1   24    3    6 o   47.378   1.5729  1000.78   65.817  865.315   90.918  1149.93   95.403   44.002   2.3270   50.754   2.1169 -6.751667 3.145845 
1 1 1   24    3    7 o   75.465   2.0157  2554.91  135.053  2543.12  189.328  2567.12  192.706   75.293   2.8319   75.637   2.8693 -0.3440933 4.031433 
1 1 1   24    3    8 o   52.367   1.6702  1226.74   77.649  1254.99  110.566  1199.25  109.075   52.963   2.3511   51.770   2.3728 1.193180 3.340301 
1 1 1   24    3    9 o   26.819   2.2115  321.603   52.662  321.603   52.662   0.0000   0.0000   26.819   2.2115  ?   ?       ?      ? 
1 1 1   24    3   10 o   55.782   1.5749  1391.50   76.325  1392.92  121.152  1390.57   98.282   55.763   2.4468   55.801   1.9836 -0.3802490E-01 3.149830 
1 1 1   24    3   11 o   80.806   2.1115  2941.72  151.242  2746.79  214.057  3136.03  213.721   78.093   3.0870   83.520   2.8819 -5.426453 4.223092 
1 1 1   24    3   12 o  106.420   5.1861  5236.12  490.065   0.0000   0.0000  5236.12  490.065  ?   ?   106.420   5.1861      ?      ? 
1 1 1   24    3   13 o   43.295   1.9056  831.737   69.482  874.292  120.192  810.377   85.152   44.042   3.0735   42.549   2.2538 1.492367 3.811275 
1 1 1   24    3   14 o   78.990   1.9109  2819.62  130.760  2730.05  207.329  2878.78  168.497   77.831   3.0000   80.148   2.3676 -2.317047 3.821741 
1 1 1   24    3   15 o   42.673   1.5514  818.670   58.436  776.915   86.125  854.294   79.550   41.638   2.3294   43.708   2.0497 -2.069962 3.102822 
1 1 1   24    3   16 o   40.161   1.9091  712.869   64.743  767.402  111.933  685.453   79.366   41.218   3.0583   39.103   2.2858 2.115135 3.818134 
1 1 1   24    3   17 o   20.414   1.9260  204.688   26.065  167.498   57.341  214.374   29.263   18.902   3.5467   21.925   1.5031 -3.022863 3.852050 
1 1 1   24    3   18 o   44.137   1.4855  882.428   55.874  839.868   91.873  907.410   70.388   43.220   2.3939   45.055   1.7594 -1.834373 2.970948 
1 1 1   24    3   19 o   47.082   1.5338  994.796   62.611  1003.26  100.132  989.360   80.230   47.185   2.3899   46.979   1.9233 0.2059479 3.067698 
1 1 1   24    3   20 o   40.176   1.7503  689.647   53.408  806.912  112.536  655.558   60.676   42.097   3.0106   38.254   1.7863 3.842503 3.500661 
1 1 1   24    3   21 o   26.163   1.5519  304.614   34.807  321.373   57.907  295.132   43.554   26.677   2.4446   25.649   1.9124 1.028378 3.103738 
1 1 1   24    3   22 o   40.768   1.9675  730.791   63.431  811.614  124.119  702.220   73.796   42.037   3.3252   39.499   2.1041 2.538784 3.934985 
1 1 1   24    3   23 o   30.276   1.7105  416.305   45.523  401.618   68.712  427.795   60.775   29.754   2.6007   30.797   2.2224 -1.043009 3.420948 
1 1 1   24    4    0 o   18.210   3.8976  166.921   55.350  166.921   55.350   0.0000   0.0000   18.210   3.8976   18.210   3.8976 -0.000000 0.000000 
1 1 1   24    4    1 o   42.835   2.2823  832.207   85.294  1017.31  121.394  651.732  119.869   47.637   2.8699   38.032   3.5495 9.605148 4.564572 
1 1 1   24    4    2 o   39.694   1.5300  703.606   53.909  687.421   76.510  719.564   75.972   39.238   2.1960   40.151   2.1309 -0.9135170 3.059945 
1 1 1   24    4    3 o   69.969   1.8981  2191.90  117.925  2212.99  167.404  2171.13  166.145   70.303   2.6817   69.634   2.6871 0.6693192 3.796282 
1 1 1   24    4    4 o  106.505   3.6365  5195.10  343.880  5115.04  485.677  5275.59  486.965  105.661   5.1766  107.350   5.1087 -1.688759 7.272999 
1 1 1   24    4    5 o   18.888   1.5466  156.985   25.748  137.972   34.102  182.195   39.267   17.577   2.1850   20.199   2.1894 -2.621235 3.093130 
1 1 1   24    4    6 o   68.258   1.8909  2087.67  114.577  2027.38  161.686  2148.49  162.389   67.260   2.7073   69.255   2.6407 -1.995445 3.781873 
1 1 1   24    4    7 o   65.358   1.8504  1917.05  107.189  1795.59  152.207  2036.57  150.978   63.279   2.7089   67.436   2.5214 -4.157375 3.700714 
1 1 1   24    4    8 o   89.967   2.8759  3628.36  212.387  3547.54  254.521  3813.65  385.407   88.726   3.2306   91.208   4.7588 -2.482216 5.751812 
1 1 1   24    4    9 o   39.460   1.5643  696.542   54.787  673.975   77.558  719.018   77.402   38.817   2.2502   40.103   2.1737 -1.286114 3.128624 
1 1 1   24    4   10 o   42.450   1.5482  812.051   57.890  735.556   84.650  879.260   79.345   40.534   2.3519   44.366   2.0141 -3.832123 3.096465 
1 1 1   24    4   11 o   78.868   2.0833  2801.09  145.681  2637.17  206.472  2963.60  205.579   76.535   3.0382   81.201   2.8512 -4.665825 4.166547 
1 1 1   24    4   12 o   99.034   2.8639  4314.65  241.279  3970.38  296.235  4993.11  415.862   93.645   3.5626  104.424   4.4850 -10.77964 5.727779 
1 1 1   24    4   13 f   41.249   1.9101  735.422   65.756  849.558  118.133  684.183   79.151   43.410   3.0648   39.089   2.2804 4.320404 3.820112 
1 1 1   24    4   14 o   33.506   1.9393  520.344   53.843  458.577   91.670  552.876   66.528   31.858   3.2406   35.154   2.1313 -3.296370 3.878616 
1 1 1   24    4   15 o   30.813   1.3045  424.039   35.692  426.261   50.660  421.850   50.294   30.893   1.8468   30.733   1.8430 0.1598930 2.609038 
1 1 1   24    4   16 f   27.542   1.8859  343.260   44.101  334.622   73.572  348.105   55.097   27.215   3.0446   27.870   2.2264 -0.6554546 3.771777 
1 1 1   24    4   17 o   23.064   1.3925  231.395   26.815  257.365   47.796  219.466   32.393   23.955   2.2470   22.173   1.6453 1.781988 2.785007 
1 1 1   24    4   18 o   33.903   1.4309  507.845   40.614  537.005   71.217  493.790   49.442   34.564   2.3205   33.242   1.6750 1.321751 2.861878 
1 1 1   24    4   19 o   25.319   1.3735  287.785   30.851  278.408   44.075  296.793   43.199   24.908   1.9929   25.731   1.8908 -0.8229828 2.747091 
1 1 1   24    4   20 o   11.611   1.8747   53.438   14.793   79.581   37.636   48.661   16.088   12.950   3.2719   10.271   1.8311 2.678763 3.749427 
1 1 1   24    4   21 o   24.180   1.5864  266.668   32.721  251.194   53.492  275.919   41.361   23.560   2.5570   24.801   1.8782 -1.240818 3.172716 
1 1 1   24    4   22 o   13.284   2.2001   86.076   25.361   69.387   39.839   97.448   32.886   12.126   3.5033   14.442   2.6626 -2.315622 4.400259 
1 1 1   24    4   23 o   27.100   1.4999  336.022   35.391  364.606   47.027  298.688   53.744   28.496   1.8586   25.705   2.3547 2.791363 2.999786 
1 1 1   24    5    0 o   60.650   3.6394  1663.31  194.380  1663.31  194.380   0.0000   0.0000   60.650   3.6394   60.650   3.6394 -0.000000 0.000000 
1 1 1   24    5    1 o   28.801   1.8812  373.348   44.831  365.851   78.929  376.918   54.470   28.542   3.1143   29.060   2.1109 -0.5180893 3.762340 
1 1 1   24    5    2 o   51.969   1.9728  1167.95   86.388  1343.22  152.057  1084.41  104.975   54.685   3.1315   49.253   2.4003 5.432003 3.945638 
1 1 1   24    5    3 o   73.373   2.5034  2503.02  151.673  2657.24  186.815  2204.77  259.796   77.016   2.7318   69.730   4.1959 7.286285 5.006844 
1 1 1   24    5    4 o   26.509   1.8821  318.037   41.750  304.664   71.492  324.958   51.430   26.042   3.0918   26.977   2.1470 -0.9355392 3.764151 
1 1 1   24    5    5 f   15.507   1.9608  106.632   20.350  115.216   48.411  104.789   22.428   15.678   3.5589   15.336   1.6470 0.3416739 3.921512 
1 1 1   24    5    6 o   47.523   1.4662  1018.30   60.749  952.203   93.571  1066.46   79.870   46.147   2.2835   48.898   1.8395 -2.751026 2.932300 
1 1 1   24    5    7 o   14.446   1.6622   90.924   20.911  105.940   33.825   81.634   26.604   15.380   2.4768   13.513   2.2173 1.867484 3.324326 
1 1 1   24    5    8 o   38.063   1.8830  633.228   59.987  602.038   72.678  699.885  106.249   36.690   2.2309   39.437   3.0341 -2.747364 3.765990 
1 1 1   24    5    9 o   54.781   1.6935  1342.91   82.329  1281.43  114.909  1407.76  118.016   53.489   2.4194   56.073   2.3703 -2.584511 3.386986 
1 1 1   24    5   10 o   63.516   1.8379  1809.67  103.581  1897.59  147.197  1723.43  145.785   65.057   2.5481   61.975   2.6492 3.081795 3.675766 
1 1 1   24    5   11 o   49.942   1.6786  1119.04   74.253  1032.45  105.293  1204.70  104.730   47.999   2.4705   51.885   2.2732 -3.886562 3.357219 
1 1 1   24    5   12 o   98.673   3.0169  4470.29  248.598  4514.63  305.031  4382.56  429.008   99.896   3.4388   97.449   4.9580 2.446838 6.033808 
1 1 1   24    5   13 o   25.157   1.9856  277.604   41.056  303.430   75.085  266.589   49.035   25.913   3.2632   24.400   2.2632 1.512907 3.971271 
1 1 1   24    5   14 o   58.092   2.1834  1528.65  106.516  1541.72  131.277  1503.47  182.230   58.612   2.5224   57.573   3.5646 1.038433 4.366835 
1 1 1   24    5   15 o   81.887   3.0577  3080.23  222.114  2931.22  314.208  3229.07  314.027   79.838   4.4322   83.936   4.2134 -4.098038 6.115338 
1 1 1   24    5   16 o   11.890   2.2131   66.102   22.322   63.415   41.221   67.216   26.552   11.776   3.6046   12.004   2.5686 -0.2282515 4.426172 
1 1 1   24    5   17 o   73.174   1.8335  2411.64  116.243  2406.58  185.722  2414.90  149.048   72.998   2.8653   73.349   2.2885 -0.3514938 3.667004 
1 1 1   24    5   18 o   36.711   1.3183  601.222   42.296  615.811   66.274  591.196   54.939   37.059   2.0140   36.362   1.7016 0.6968689 2.636579 
1 1 1   24    5   19 o   38.435   1.4661  646.743   48.935  744.181   79.801  588.023   61.949   40.664   2.2101   36.205   1.9270 4.458694 2.932214 
1 1 1   24    5   20 o   24.603   1.5299  283.160   29.749  247.425   54.839  298.062   35.413   23.381   2.6414   25.825   1.5443 -2.443710 3.059744 
1 1 1   24    5   21 o   18.622   1.6678  162.581   23.337  145.006   46.662  168.443   26.950   17.837   2.9461   19.406   1.5640 -1.568478 3.335556 
1 1 1   24    5   22 f   31.850   1.6870  453.655   47.315  544.535   70.595  379.537   63.753   34.738   2.2886   28.961   2.4791 5.777081 3.374000 
1 1 1   24    5   23 o   53.048   2.1387  1293.65   94.718  1306.19  116.191  1268.81  163.536   53.710   2.4363   52.386   3.5157 1.323463 4.277346 
1 1 1   24    6    0 o   14.712   3.0416  107.962   35.071  107.962   35.071   0.0000   0.0000   14.712   3.0416   14.712   3.0416 -0.000000 0.000000 
1 1 1   24    6    1 o   56.202   2.1512  1432.26   99.465  1381.33  176.167  1456.10  120.510   55.337   3.5853   57.068   2.3782 -1.730793 4.302350 
1 1 1   24    6    2 o   49.081   1.9903  1061.07   81.901  1138.31  143.637  1023.86   99.696   50.306   3.2156   47.856   2.3462 2.450958 3.980510 
1 1 1   24    6    3 o   54.034   1.9405  1291.03   78.976  1342.92  164.126  1275.39   90.091   54.595   3.3856   53.473   1.8974 1.121742 3.881069 
1 1 1   24    6    4 o   25.143   1.8176  281.898   40.579   0.0000   0.0000  281.898   40.579  ?   ?    25.143   1.8176      ?      ? 
1 1 1   24    6    5 o   58.063   2.0104  1511.99   89.607  1516.91  179.446  1510.36  103.425   57.963   3.4866   58.164   2.0026 -0.2006645 4.020758 
1 1 1   24    6    6 o  123.191   2.6644  6943.11  283.645  6559.08  449.240  7197.70  365.774  120.020   4.2154  126.363   3.2599 -6.342781 5.328872 
1 1 1   24    6    7 o   17.929   1.6319  143.779   25.541  144.121   39.967  143.543   33.206   17.934   2.5098   17.923   2.0865 0.1045418E-01 3.263816 
1 1 1   24    6    8 o   81.134   2.4651  2998.06  153.029  2930.98  305.504  3020.53  176.809   80.147   4.2928   82.121   2.4248 -1.973076 4.930278 
1 1 1   24    6    9 o   38.596   1.5004  664.333   51.227  649.041   69.156  682.924   76.254   38.114   2.0434   39.077   2.1976 -0.9628983 3.000872 
1 1 1   24    6   10 o   63.168   1.8312  1791.16  102.586  1691.95  145.156  1890.16  145.000   61.401   2.6624   64.935   2.5148 -3.534412 3.662333 
1 1 1   24    6   11 o   48.655   1.6000  1059.70   69.060  1063.86   95.740  1055.19   99.711   48.764   2.2111   48.547   2.3131 0.2166824 3.199922 
1 1 1   24    6   12 o   33.547   1.3332  503.784   39.616  474.716   56.848  531.230   55.238   32.595   1.9641   34.498   1.8032 -1.902878 2.666372 
1 1 1   24    6   13 o   9.8455   1.7967   45.900   15.573   49.503   19.612   39.753   25.619   10.324   2.2064   9.3675   2.8363 0.9560823 3.593450 
1 1 1   24    6   14 o   52.363   2.0263  1238.16   90.207  1223.14  150.563  1246.57  112.667   52.005   3.2605   52.721   2.4067 -0.7158661 4.052547 
1 1 1   24    6   15 o   16.270   2.6008  125.029   36.674  122.645   50.919  127.598   52.866   16.113   3.6443   16.428   3.7116 -0.3154049 5.201665 
1 1 1   24    6   16 o   51.836   1.9934  1222.31   78.954  1190.96  157.868  1232.77   91.176   51.179   3.4739   52.494   1.9561 -1.314739 3.986753 
1 1 1   24    6   17 o   9.2715   2.0558   39.333   19.739   17.623   32.505   52.016   24.845   8.0045   3.1386   10.538   2.6560 -2.533991 4.111584 
1 1 1   24    6   18 o   13.006   1.8497   72.774   18.799   90.113   37.145   66.803   21.797   13.811   3.1045   12.202   2.0118 1.609146 3.699392 
1 1 1   24    6   19 o   33.683   1.4515  506.689   40.799  518.560   71.428  500.941   49.706   33.908   2.3724   33.458   1.6731 0.4492493 2.902997 
1 1 1   24    6   20 o   66.797   1.7521  1991.67  101.699  2130.29  163.651  1904.45  129.807   68.566   2.6880   65.028   2.2481 3.538536 3.504143 
1 1 1   24    6   21 o   18.991   1.7302  169.065   25.974  149.456   47.977  177.195   30.892   18.098   2.9855   19.883   1.7498 -1.785210 3.460469 
1 1 1   24    6   22 o   12.396   2.4815   64.731   23.657   60.028   26.145   85.981   55.573   11.282   2.6541   13.511   4.1937 -2.228057 4.962979 
1 1 1   24    6   23 o   36.046   2.3628  600.484   75.365  555.615  107.914  643.203  105.298   34.661   3.5063   37.431   3.1681 -2.769768 4.725570 
1 1 1   24    7    0 o   18.424   2.5651  159.831   39.637  159.831   39.637   0.0000   0.0000   18.424   2.5651   18.424   2.5651 -0.000000 0.000000 
1 1 1   24    7    1 o   92.623   2.7713  3823.32  216.966  4102.12  373.860  3681.74  266.421   94.857   4.4387   90.388   3.3195 4.469292 5.542638 
1 1 1   24    7    2 o   65.187   1.6795  1887.77   95.442  1970.95  151.398  1832.91  122.950   66.327   2.5707   64.047   2.1620 2.280235 3.358924 
1 1 1   24    7    3 o   44.906   1.9473  925.963   65.751  864.543  133.206  945.748   75.603   43.768   3.4276   46.043   1.8492 -2.275654 3.894581 
1 1 1   24    7    4 o   10.958   1.7981   53.556   17.495   0.0000   0.0000   53.556   17.495  ?   ?    10.958   1.7981      ?      ? 
1 1 1   24    7    5 o   56.278   2.0042  1414.41  100.154   0.0000   0.0000  1414.41  100.154  ?   ?    56.278   2.0042      ?      ? 
1 1 1   24    7    6 o   44.204   2.1074  913.011   75.526  791.012  133.083  970.969   91.728   41.812   3.5846   46.595   2.2170 -4.783401 4.214784 
1 1 1   24    7    7 o   38.011   2.0498  665.170   63.197  610.030  113.174  690.154   76.180   36.736   3.4696   39.286   2.1838 -2.550415 4.099638 
1 1 1   24    7    8 o   26.022   1.2843  302.174   29.652  317.537   42.143  287.112   41.729   26.679   1.7789   25.364   1.8528 1.315479 2.568585 
1 1 1   24    7    9 o   35.850   1.4932  571.172   47.361  536.951   63.756  613.306   70.745   34.663   2.0714   37.036   2.1512 -2.373184 2.986378 
1 1 1   24    7   10 o   88.495   2.3053  3558.34  179.888  3206.32  260.642  3878.54  248.586   84.183   3.4869   92.807   3.0166 -8.623680 4.610627 
1 1 1   24    7   11 o   19.124   1.7446  165.318   29.376  149.511   43.008  179.141   40.220   18.246   2.6547   20.003   2.2644 -1.757500 3.489240 
1 1 1   24    7   12 o   72.168   1.9924  2344.51  127.578  2242.41  180.632  2446.14  180.214   70.577   2.8823   73.759   2.7516 -3.181458 3.984881 
1 1 1   24    7   13 o   15.286   2.1548  108.693   28.621   68.100   39.657  152.821   41.348   12.120   3.4935   18.452   2.5236 -6.332488 4.309662 
1 1 1   24    7   14 o   47.612   2.1310  1038.54   80.701  988.016  150.732  1058.84   95.549   46.607   3.6423   48.616   2.2134 -2.009514 4.262065 
1 1 1   24    7   15 o   30.947   1.9150  467.293   41.593  372.014   88.461  494.333   47.127   28.609   3.4823   33.285   1.5945 -4.676203 3.829969 
1 1 1   24    7   16 o   63.627   2.3409  1864.65  123.456  1763.80  214.169  1914.84  151.083   62.047   3.8873   65.206   2.6094 -3.158455 4.681892 
1 1 1   24    7   17 o   48.867   1.5302  1066.95   64.205  1093.49  105.719  1051.44   80.815   49.277   2.4161   48.456   1.8783 0.8216248 3.060338 
1 1 1   24    7   18 o   56.447   1.6336  1428.61   79.942  1468.41  128.441  1403.44  102.137   57.000   2.5377   55.894   2.0579 1.106064 3.267282 
1 1 1   24    7   19 o   13.894   1.8119   85.326   19.289   96.744   38.346   81.458   22.319   14.308   3.1072   13.480   1.8646 0.8278751 3.623758 
1 1 1   24    7   20 o   40.383   1.5465  736.363   53.600  726.812   87.515  742.097   67.805   40.098   2.4580   40.669   1.8777 -0.5709877 3.093091 
1 1 1   24    7   21 o   66.562   2.4180  2059.95  134.879  2108.13  166.767  1968.84  229.347   68.108   2.7576   65.016   3.9727 3.091248 4.835973 
1 1 1   24    7   22 f   33.254   1.5491  495.284   45.579  456.308   61.425  543.037   67.989   31.812   2.1746   34.696   2.2069 -2.883812 3.098225 
1 1 1   24    8    0 o   39.314   2.0300  693.718   70.435  693.718   70.435   0.0000   0.0000   39.314   2.0300   39.314   2.0300 -0.000000 0.000000 
1 1 1   24    8    1 o   37.418   1.3882  608.093   44.636  691.485   74.899  562.161   55.586   39.333   2.1445   35.503   1.7632 3.830029 2.776313 
1 1 1   24    8    2 o   96.182   2.1714  4130.73  183.137  4369.34  285.456  3963.82  238.748   98.438   3.2658   93.926   2.8627 4.511681 4.342854 
1 1 1   24    8    3 o   16.999   1.9235  119.522   26.703  156.219   51.064  105.711   31.327   18.627   3.0873   15.371   2.2953 3.256493 3.847069 
1 1 1   24    8    4 o   33.302   1.6923  486.584   42.119  515.337   88.919  478.266   47.825   33.849   2.9584   32.755   1.6443 1.094067 3.384649 
1 1 1   24    8    5 o   71.448   1.8431  2318.57  113.200  2166.70  181.335  2415.54  144.901   69.408   2.9423   73.489   2.2206 -4.081223 3.686198 
1 1 1   24    8    6 o   14.546   2.2757  103.253   24.614   83.722   53.168  108.580   27.768   13.501   4.0855   15.591   2.0058 -2.089653 4.551363 
1 1 1   24    8    7 o   34.153   1.8679  524.163   44.652  522.013  101.444  524.679   49.728   33.999   3.3603   34.308   1.6324 -0.3087730 3.735805 
1 1 1   24    8    8 o   72.085   2.4106  2312.36  144.416  2450.55  256.788  2248.44  174.654   73.424   3.9387   70.745   2.7803 2.678535 4.821136 
1 1 1   24    8    9 o   59.391   2.1839  1552.36  107.686  1694.88  193.190  1488.13  129.704   61.179   3.5563   57.604   2.5358 3.575008 4.367812 
1 1 1   24    8   10 o   61.482   2.3076  1719.04  115.767  1677.91  208.557  1737.35  139.178   60.733   3.8674   62.231   2.5187 -1.498657 4.615246 
1 1 1   24    8   11 o   56.585   1.8013  1443.10   90.067  1297.82  128.555  1583.15  126.224   53.740   2.6941   59.430   2.3919 -5.690029 3.602699 
1 1 1   24    8   12 o   61.428   2.3342  1724.19  118.962  1758.22  145.379  1655.23  206.960   62.564   2.6169   60.292   3.8658 2.272320 4.668302 
1 1 1   24    8   13 o   45.068   1.6783  912.425   67.056  868.600   95.869  954.403   93.827   43.991   2.4543   46.145   2.2899 -2.154049 3.356687 
1 1 1   24    8   14 o   55.915   1.7863  1414.16   88.103  1270.62  127.240  1546.37  122.113   53.124   2.6974   58.706   2.3426 -5.581947 3.572604 
1 1 1   24    8   15 o   84.353   2.5120  3199.78  188.152   0.0000   0.0000  3199.78  188.152  ?   ?    84.353   2.5120      ?      ? 
1 1 1   24    8   16 o   27.801   1.3420  349.726   32.746  297.732   47.231  397.854   45.441   25.769   2.0642   29.833   1.7154 -4.064684 2.683905 
1 1 1   24    8   17 o   37.146   1.8821  629.617   53.759  613.252  106.415  635.225   62.292   36.642   3.2707   37.650   1.8633 -1.008293 3.764220 
1 1 1   24    8   18 o   61.799   1.8592  1728.54  102.012  1697.14  143.865  1760.29  144.671   61.227   2.6462   62.371   2.6123 -1.144081 3.718387 
1 1 1   24    8   19 o   12.238   1.7588   68.621   18.328   58.818   24.076   82.131   28.264   11.199   2.4861   13.278   2.4886 -2.079672 3.517666 
1 1 1   24    8   20 o   30.982   1.8878  416.429   45.158  475.480   92.294  397.843   51.779   32.207   3.2273   29.757   1.9596 2.449942 3.775607 
1 1 1   24    8   21 o   19.893   3.0275  194.661   51.251  176.066   79.880  207.671   66.816   18.894   4.7628   20.893   3.7389 -1.999229 6.055022 
1 1 1   24    8   22 o   35.188   2.2534  576.593   63.206  549.242  117.322  587.778   75.024   34.323   3.8495   36.052   2.3436 -1.729080 4.506777 
1 1 1   24    9    0 o   27.582   1.9313  343.622   46.768  343.622   46.768   0.0000   0.0000   27.582   1.9313   27.582   1.9313 -0.000000 0.000000 
1 1 1   24    9    1 o   12.866   2.0436   71.532   22.170  102.829   37.725   55.019   27.401   14.867   2.9618   10.866   2.8167 4.000529 4.087270 
1 1 1   24    9    2 o   62.237   1.4777  1731.47   81.634  1682.90  115.539  1779.89  115.358   61.359   2.1206   63.115   2.0584 -1.755669 2.955336 
1 1 1   24    9    3 o   31.750   1.9368  470.001   45.611  420.631   93.119  485.585   52.317   30.508   3.4374   32.992   1.7859 -2.483572 3.873662 
1 1 1   24    9    4 o   70.211   2.3820  2318.97  125.997  2046.67  250.243  2411.45  145.831   67.002   4.2062   73.420   2.2369 -6.418610 4.764022 
1 1 1   24    9    5 f   46.945   1.6763  993.843   69.268  854.249   98.806  1128.75   97.135   43.649   2.5493   50.241   2.1774 -6.591984 3.352589 
1 1 1   24    9    6 o   41.352   1.5612  772.361   56.668  701.969   84.327  830.324   76.521   39.589   2.3989   43.114   1.9988 -3.525185 3.122486 
1 1 1   24    9    7 o   33.527   1.3928  494.805   39.572  526.141   67.752  478.580   48.752   34.293   2.2250   32.761   1.6759 1.532471 2.785543 
1 1 1   24    9    8 o   26.794   1.6399  322.487   38.893  301.958   55.979  341.644   54.076   25.956   2.4288   27.632   2.2039 -1.676041 3.279710 
1 1 1   24    9    9 o   30.486   2.0128  403.398   50.115  456.045   93.371  382.094   59.396   31.762   3.3107   29.210   2.2901 2.552654 4.025539 
1 1 1   24    9   10 o   69.275   2.3599  2199.25  122.402  2115.61  251.039  2225.33  140.196   68.049   4.1547   70.501   2.2395 -2.452148 4.719830 
1 1 1   24    9   11 o   27.130   2.5563  334.691   61.464  314.756   87.575  354.043   86.286   26.310   3.7486   27.950   3.4767 -1.639849 5.112687 
1 1 1   24    9   12 o   15.440   2.5799  132.102   35.219   41.136   68.310  165.036   41.103   11.702   4.5605   19.179   2.4136 -7.477193 5.159780 
1 1 1   24    9   13 o   21.547   1.5240  208.008   28.463  207.785   45.451  208.152   36.509   21.517   2.3789   21.577   1.9055 -0.6079292E-01 3.048004 
1 1 1   24    9   14 o   35.502   1.6837  562.778   53.077   0.0000   0.0000  562.778   53.077  ?   ?    35.502   1.6837      ?      ? 
1 1 1   24    9   15 o   31.389   1.8677  440.870   52.056   0.0000   0.0000  440.870   52.056  ?   ?    31.389   1.8677      ?      ? 
1 1 1   24    9   16 o   38.078   2.1601  696.579   58.116  596.317  124.753  724.368   65.678   35.941   3.9091   40.216   1.8392 -4.275227 4.320194 
1 1 1   24    9   17 o   69.577   2.7969  2196.80  172.795   0.0000   0.0000  2196.80  172.795  ?   ?    69.577   2.7969      ?      ? 
1 1 1   24    9   18 o   58.304   2.1976  1542.52   94.562  1563.12  200.222  1536.60  107.281   58.126   3.8793   58.483   2.0659 -0.3567314 4.395125 
1 1 1   24    9   19 o   19.492   2.1346  134.144   28.363  243.227   75.115  116.005   30.631   22.933   3.6887   16.051   2.1491 6.881947 4.269102 
1 1 1   24    9   20 o   29.983   2.4855  407.312   65.596  481.583  100.616  352.410   86.508   32.322   3.5058   27.644   3.5243 4.677919 4.971027 
1 1 1   24    9   21 o   27.844   2.2343  343.137   50.065  385.810   95.379  326.907   58.820   28.823   3.7268   26.866   2.4657 1.956820 4.468606 
1 1 1   24   10    0 o   17.009   3.2349  142.358   43.719  142.358   43.719   0.0000   0.0000   17.009   3.2349   17.009   3.2349 -0.000000 0.000000 
1 1 1   24   10    1 o   47.623   1.5247  1001.29   63.215  1077.22  101.297  952.856   80.902   49.056   2.3255   46.191   1.9725 2.865665 3.049395 
1 1 1   24   10    2 o   37.524   1.3010  628.513   43.298  590.309   60.901  667.563   61.571   36.365   1.8860   38.682   1.7926 -2.316505 2.602024 
1 1 1   24   10    3 o   39.561   1.4668  703.933   50.510  675.408   78.816  723.814   65.798   38.849   2.2848   40.273   1.8400 -1.424232 2.933593 
1 1 1   24   10    4 o   30.198   1.9803  405.168   49.350  422.317   88.636  397.464   59.411   30.592   3.2630   29.805   2.2449 0.7866325 3.960655 
1 1 1   24   10    5 o   64.713   2.4496  1944.06  129.987  2035.18  158.511  1756.98  227.135   67.336   2.6511   62.089   4.1198 5.246983 4.899118 
1 1 1   24   10    6 o   86.763   2.0597  3390.60  155.599  3372.47  244.913  3402.88  201.488   86.452   3.1904   87.074   2.6060 -0.6222000 4.119484 
1 1 1   24   10    7 o   23.514   1.5896  243.279   31.915  262.742   53.891  232.766   39.607   24.202   2.5077   22.825   1.9542 1.376348 3.179249 
1 1 1   24   10    8 o  105.775   3.1808  5106.56  287.540  5028.07  359.857  5245.17  478.213  105.118   3.8554  106.433   5.0601 -1.314369 6.361513 
1 1 1   24   10    9 o   23.628   1.7055  250.291   35.744  250.440   51.754  250.154   49.427   23.629   2.4666   23.626   2.3560 0.2944946E-02 3.411020 
1 1 1   24   10   10 f   80.847   2.6426  2944.19  178.981  2887.99  218.618  3058.43  311.686   79.997   3.0777   81.698   4.2966 -1.701126 5.285151 
1 1 1   24   10   11 o   22.826   2.2314  235.505   42.165  235.431   51.152  235.660   74.478   22.895   2.5162   22.757   3.6858 0.1384640 4.462786 
1 1 1   24   10   12 o   39.154   1.4899  686.503   51.788  669.628   73.060  703.543   73.420   38.667   2.1279   39.641   2.0858 -0.9738464 2.979711 
1 1 1   24   10   13 o   14.502   1.9680  105.339   23.632   65.311   37.476  131.763   30.449   11.845   3.3908   17.158   1.9985 -5.312793 3.935916 
1 1 1   24   10   14 o   49.807   1.9731  1110.99   87.263   0.0000   0.0000  1110.99   87.263  ?   ?    49.807   1.9731      ?      ? 
1 1 1   24   10   15 o   15.462   2.4669  117.943   19.324   97.475   70.170  119.623   20.102   14.550   4.7361   16.375   1.3825 -1.824383 4.933796 
1 1 1   24   10   16 o   84.333   2.6017  3173.80  164.497  3478.34  346.694  3085.32  186.871   86.055   4.5372   82.612   2.5475 3.443352 5.203433 
1 1 1   24   10   17 o   11.882   1.9035   66.441   19.635   71.480   27.782   61.413   27.753   12.347   2.6153   11.417   2.7666 0.9297991 3.807086 
1 1 1   24   10   18 o   14.462   3.0864   98.916   38.428   0.0000   0.0000   98.916   38.428  ?   ?    14.462   3.0864      ?      ? 
1 1 1   24   10   19 o   26.410   2.5429  343.380   48.509  291.485   95.738  361.304   56.266   24.513   4.5666   28.307   2.2385 -3.794731 5.085717 
1 1 1   24   10   20 o   35.256   2.1642  565.494   57.012  574.156  118.640  562.893   65.011   35.150   3.8012   35.363   2.0704 -0.2130394 4.328496 
1 1 1   24   10   21 o   21.679   3.1126  227.008   57.486  246.731   87.585  212.080   76.196   22.459   4.5479   20.899   4.2508 1.560205 6.225204 
1 1 1   24   11    0 o   10.970   2.9431   73.508   27.476   84.360   38.244   61.932   39.500   12.148   3.9951   9.7925   4.3228 -0.000000 0.000000 
1 1 1   24   11    1 o   58.139   1.6025  1505.39   81.073  1550.34  128.962  1476.01  104.249   58.809   2.4696   57.469   2.0429 1.340050 3.205081 
1 1 1   24   11    2 o   38.401   1.4921  654.259   49.706  682.831   80.007  636.298   63.434   39.052   2.3073   37.750   1.8924 1.301968 2.984124 
1 1 1   24   11    3 o   56.995   1.7244  1456.39   87.221  1465.24  121.602  1447.02  125.173   57.183   2.3949   56.808   2.4815 0.3758583 3.448702 
1 1 1   24   11    4 o   16.875   2.0586  128.915   30.031  150.368   44.772  111.370   40.490   18.290   2.7569   15.460   3.0579 2.830146 4.117153 
1 1 1   24   11    5 o   69.573   1.9874  2177.40  122.757  2164.05  174.747  2190.40  172.484   69.353   2.8376   69.792   2.7833 -0.4383087 3.974782 
1 1 1   24   11    6 o   41.111   1.4535  748.195   49.762  777.312   87.833  734.432   60.389   41.646   2.3752   40.577   1.6761 1.069298 2.907026 
1 1 1   24   11    7 o   34.275   1.5196  526.803   44.619  521.164   73.252  530.130   56.261   34.094   2.4197   34.457   1.8388 -0.3633499 3.039122 
1 1 1   24   11    8 o   76.072   2.0718  2604.03  139.845  2687.77  202.586  2527.81  193.282   77.229   2.9542   74.914   2.9056 2.315247 4.143688 
1 1 1   24   11    9 o   41.125   1.9958  760.317   70.619  756.482   89.377  766.691  115.213   41.058   2.4516   41.192   3.1499 -0.1338272 3.991520 
1 1 1   24   11   10 o   89.310   3.0654  3801.88  222.984  4052.51  272.433  3293.20  388.122   94.608   3.2430   84.012   5.2029 10.59607 6.130795 
1 1 1   24   11   11 o   89.721   2.7245  3563.47  185.364  3903.22  384.917  3460.89  211.505   91.781   4.7231   87.660   2.7173 4.121529 5.448975 
1 1 1   24   11   12 o   33.541   2.0658  515.197   49.470  496.094  108.356  520.228   55.604   32.968   3.7015   34.113   1.8357 -1.145508 4.131681 
1 1 1   24   11   13 o   46.389   1.8208  962.591   75.000   0.0000   0.0000  962.591   75.000  ?   ?    46.389   1.8208      ?      ? 
1 1 1   24   11   14 f   34.629   1.7007  536.340   52.295   0.0000   0.0000  536.340   52.295  ?   ?    34.629   1.7007      ?      ? 
1 1 1   24   11   15 o   45.624   2.1496  969.138   70.858  910.673  151.449  985.522   80.174   44.378   3.8434   46.871   1.9264 -2.492874 4.299157 
1 1 1   24   11   16 o   50.095   2.2522  1196.84   79.599  1058.16  172.578  1234.31   89.712   47.732   4.0718   52.457   1.9260 -4.725182 4.504367 
1 1 1   24   11   17 f   47.637   2.1731  1049.29   75.094  1010.43  160.613  1060.17   84.952   46.685   3.8745   48.590   1.9690 -1.904549 4.346132 
1 1 1   24   11   18 o   55.322   2.2588  1425.93   90.372  1358.34  193.339  1444.83  102.227   53.960   4.0352   56.683   2.0311 -2.723282 4.517512 
1 1 1   24   11   19 o   29.228   3.2873  392.285   85.314   0.0000   0.0000  392.285   85.314  ?   ?    29.228   3.2873      ?      ? 
1 1 1   24   11   20 o   47.659   2.3185  1049.37   89.419  1033.37  163.333  1056.22  106.854   47.046   3.9099   48.271   2.4930 -1.225704 4.637084 
1 1 1   24   12    0 o   8.7699   2.1554   50.715   16.536   59.547   19.350   26.799   31.841   10.933   2.2579   6.6072   3.6722 -0.000000 0.000000 
1 1 1   24   12    1 o   17.910   1.7848  141.018   27.675  156.808   45.342  131.644   34.937   18.677   2.7341   17.144   2.2950 1.532690 3.569667 
1 1 1   24   12    2 o   42.203   1.5750  763.868   54.564  885.236  101.276  714.229   64.769   44.408   2.5684   39.997   1.8237 4.410412 3.149990 
1 1 1   24   12    3 o   22.470   2.3476  237.594   41.080  216.985   74.559  246.578   49.226   21.484   4.0571   23.457   2.3634 -1.972588 4.695298 
1 1 1   24   12    4 o   43.327   1.4537  829.231   54.233  799.480   68.221  880.320   89.399   42.318   1.8156   44.336   2.2708 -2.018784 2.907394 
1 1 1   24   12    5 o   26.449   1.3438  312.605   31.547  320.334   44.408  304.732   44.824   26.782   1.8674   26.116   1.9330 0.6658669 2.687651 
1 1 1   24   12    6 f   15.768   1.6656  114.218   22.300  140.128   31.687   88.793   31.389   17.704   2.0158   13.833   2.6520 3.870259 3.331109 
1 1 1   24   12    7 o   66.799   1.9631  2007.92  116.346  2118.39  166.068  1901.43  163.049   68.620   2.7255   64.979   2.8259 3.640907 3.926135 
1 1 1   24   12    8 f   56.306   1.7994  1419.73   89.800  1538.50  131.191  1315.02  123.181   58.519   2.5247   54.092   2.5646 4.427025 3.598839 
1 1 1   24   12    9 o   41.234   3.6842  774.685  134.891  774.685  134.891   0.0000   0.0000   41.234   3.6842  ?   ?       ?      ? 
1 1 1   24   12   10 o   40.729   2.1760  734.360   71.696  789.751  134.254  712.260   84.801   41.632   3.6318   39.826   2.3980 1.805908 4.352055 
1 1 1   24   12   11 o   53.997   2.1597  1309.22   84.310  1339.08  184.333  1301.32   94.807   54.079   3.8387   53.915   1.9804 0.1637459 4.319461 
1 1 1   24   12   12 o   60.973   2.3894  1757.18  105.357  1584.10  222.314  1807.31  119.647   58.480   4.2812   63.466   2.1231 -4.985188 4.778783 
1 1 1   24   12   13 o   41.943   1.9302  788.743   71.885   0.0000   0.0000  788.743   71.885  ?   ?    41.943   1.9302      ?      ? 
1 1 1   24   12   14 o   49.383   2.1218  1097.78   76.920  1132.54  164.867  1088.10   86.965   49.534   3.7484   49.232   1.9894 0.3021355 4.243601 
1 1 1   24   12   15 o   91.170   3.0014  3873.41  226.395  3876.59  398.811  3871.91  275.001   90.392   4.9688   91.947   3.3683 -1.555840 6.002884 
1 1 1   24   12   16 o   57.877   2.1741  1570.15   95.463  1445.11  189.456  1612.69  110.518   55.864   3.8194   59.890   2.0782 -4.025764 4.348184 
1 1 1   24   12   17 o   45.461   2.3004  999.974   73.572  858.885  158.597  1038.66   83.048   42.838   4.1695   48.085   1.9451 -5.247726 4.600886 
1 1 1   24   12   18 o   54.035   2.3405  1353.39   99.547  1312.79  189.429  1368.87  117.006   53.040   4.0222   55.031   2.3945 -1.991405 4.680972 
1 1 1   24   12   19 o   59.466   2.7480  1646.84  144.461  1679.20  215.356  1620.36  194.786   59.872   4.0509   59.060   3.7143 0.8121185 5.495988 
1 1 1   24   13    0 o   19.555   2.4054  189.547   36.645  213.474   49.490  160.504   54.524   21.359   2.7316   17.750   3.9602 -0.000000 0.000000 
1 1 1   24   13    1 o   18.238   1.1817  149.701   18.965  164.242   26.059  133.327   27.652   19.195   1.5289   17.281   1.8021 1.914246 2.363315 
1 1 1   24   13    2 o   50.685   2.2804  1228.06   92.582  994.077  162.853  1339.79  112.538   46.692   3.9279   54.677   2.3180 -7.985092 4.560878 
1 1 1   24   13    3 o   88.573   2.0993  3532.99  162.347  3512.83  211.001  3562.24  254.164   88.387   2.6885   88.760   3.2249 -0.3734207 4.198554 
1 1 1   24   13    4 o   28.992   1.3379  375.840   34.396  352.599   48.517  399.325   48.771   28.085   1.9455   29.899   1.8370 -1.814060 2.675739 
1 1 1   24   13    5 o   39.227   1.4576  695.317   48.825  714.583   61.650  662.905   79.966   40.007   1.7355   38.446   2.3425 1.561428 2.915282 
1 1 1   24   13    6 o   22.866   1.5814  237.693   31.524  256.609   41.904  213.031   47.848   23.953   1.9702   21.779   2.4743 2.174498 3.162895 
1 1 1   24   13    7 o   12.825   1.8480   81.362   19.326   92.624   23.670   58.837   33.474   14.396   1.8517   11.255   3.1987 3.141113 3.695976 
1 1 1   24   13    8 o   61.244   2.1958  1643.02  100.884  1801.00  213.155  1597.42  114.523   62.781   3.8237   59.706   2.1602 3.075424 4.391668 
1 1 1   24   13    9 o   68.118   2.8354  2118.38  171.056  2312.95  252.510  1953.36  232.540   70.996   4.0055   65.240   4.0142 5.756378 5.670800 
1 1 1   24   13   10 o   44.646   2.0606  868.947   64.664  957.630  149.484  848.532   71.721   45.745   3.6802   43.548   1.8548 2.196930 4.121159 
1 1 1   24   13   11 o   41.576   2.1041  760.232   63.083  826.901  140.433  743.379   70.607   42.426   3.7278   40.726   1.9525 1.700756 4.208151 
1 1 1   24   13   12 o   57.887   2.1062  1505.83  108.260   0.0000   0.0000  1505.83  108.260  ?   ?    57.887   2.1062      ?      ? 
1 1 1   24   13   13 o   13.785   2.7446   89.037   32.414   0.0000   0.0000   89.037   32.414  ?   ?    13.785   2.7446      ?      ? 
1 1 1   24   13   14 o   14.270   2.6106  105.722   18.098   56.196   83.512  108.162   18.538   12.971   5.0460   15.569   1.3409 -2.598389 5.221117 
1 1 1   24   13   15 o   33.655   2.2638  539.759   52.908  482.466  117.376  554.368   59.272   32.163   4.1099   35.147   1.8992 -2.984241 4.527531 
1 1 1   24   13   16 o   77.572   2.6543  2848.69  152.002  2672.35  314.037  2902.65  173.706   75.028   4.7138   80.116   2.4418 -5.087769 5.308679 
1 1 1   24   13   17 o   29.788   2.4150  445.207   44.252  356.239  110.259  462.289   48.314   27.452   4.5233   32.123   1.6938 -4.670944 4.830005 
1 1 1   24   13   18 o   31.682   2.1198  465.134   58.104  490.403   75.539  428.520   90.926   32.868   2.5883   30.496   3.3578 2.371763 4.239620 
1 1 1   24   14    0 o   13.610   2.5764  107.685   22.661  114.057   25.592   84.544   48.770   15.661   1.9172   11.558   4.7828 -0.000000 0.000000 
1 1 1   24   14    1 o   22.513   2.2233  223.796   40.782  243.275   75.619  215.807   48.429   23.109   3.6852   21.917   2.4885 1.191700 4.446695 
1 1 1   24   14    2 o   50.658   1.9962  1154.89   87.216  1165.08  141.432  1148.64  110.790   50.747   3.1387   50.568   2.4674 0.1787796 3.992423 
1 1 1   24   14    3 o   58.273   2.4061  1568.82  115.329  1618.60  140.399  1465.54  202.222   59.976   2.6364   56.569   4.0259 3.406487 4.812286 
1 1 1   24   14    4 o   35.078   1.4870  547.783   45.783  530.515   59.934  571.977   70.944   34.438   1.9600   35.718   2.2369 -1.279972 2.974088 
1 1 1   24   14    5 o   56.561   1.8254  1438.92   91.655  1485.06  130.541  1394.06  128.719   57.461   2.5585   55.660   2.6044 1.801418 3.650892 
1 1 1   24   14    6 o   66.909   1.8011  2023.72  104.232  1969.30  166.197  2059.00  133.822   66.060   2.8334   67.758   2.2242 -1.698524 3.602106 
1 1 1   24   14    7 o   32.729   1.5667  481.900   44.129  475.268   71.564  485.969   56.056   32.504   2.4796   32.955   1.9157 -0.4508514 3.133366 
1 1 1   24   14    8 o   64.905   1.9791  1904.24  114.044  1873.74  161.522  1934.56  161.045   64.376   2.8257   65.434   2.7718 -1.058655 3.958183 
1 1 1   24   14    9 o   37.248   2.2783  598.476   70.978  732.736  128.114  539.014   85.259   39.983   3.6086   34.513   2.7821 5.470055 4.556516 
1 1 1   24   14   10 o   41.346   2.4572  789.872   88.984  739.927  134.768  828.477  118.483   40.055   3.7892   42.638   3.1295 -2.582745 4.914448 
1 1 1   24   14   11 o   9.9864   2.6633   38.120   26.440  -8.3650   75.092   44.698   28.248   10.110   4.4173   9.8623   2.9766 0.2480946 5.326558 
1 1 1   24   14   12 o   23.865   2.0029  255.694   42.445   0.0000   0.0000  255.694   42.445  ?   ?    23.865   2.0029      ?      ? 
1 1 1   24   14   13 o   19.404   2.7944  185.852   29.045  164.938   91.886  188.174   30.615   18.303   5.3299   20.505   1.6814 -2.202517 5.588841 
1 1 1   24   14   14 o   17.339   2.8900  141.098   33.502  140.360   88.667  141.221   36.184   16.986   5.3012   17.692   2.3034 -0.7054672 5.779987 
1 1 1   24   14   15 o   52.684   2.2102  1239.50   85.440  1324.63  184.674  1216.32   96.375   53.377   3.8964   51.990   2.0876 1.386639 4.420446 
1 1 1   24   14   16 o   50.828   1.9449  1172.67   77.602  1178.89  149.956  1170.40   90.690   50.638   3.3350   51.018   2.0019 -0.3802376 3.889756 
1 1 1   24   14   17 o   46.902   2.3552  1016.84   89.627  1003.06  163.034  1022.82  107.295   46.322   3.9637   47.483   2.5448 -1.160484 4.710333 
1 1 1   24   15    0 o   27.228   3.2024  345.840   74.616   0.0000   0.0000  345.840   74.616   27.228   3.2024   27.228   3.2024 -0.000000 0.000000 
1 1 1   24   15    1 o   43.576   2.3900  853.141   92.476   0.0000   0.0000  853.141   92.476  ?   ?    43.576   2.3900      ?      ? 
1 1 1   24   15    2 o   20.636   2.5752  212.231   40.628  165.528   74.493  232.005   48.472   18.551   4.5556   22.721   2.4026 -4.170139 5.150339 
1 1 1   24   15    3 o   42.492   1.6281  831.742   58.696  732.947   95.190  892.351   74.557   40.323   2.6586   44.661   1.8801 -4.338398 3.256210 
1 1 1   24   15    4 o   28.326   1.5126  350.922   37.559  423.634   58.983  301.330   48.712   30.730   2.1616   25.923   2.1163 4.807182 3.025104 
1 1 1   24   15    5 o   37.472   1.4730  629.737   46.762  629.623   78.926  629.799   58.047   37.413   2.3758   37.531   1.7418 -0.1182365 2.945929 
1 1 1   24   15    6 o   8.0426   2.0125   25.771   17.744   27.840   22.639   22.475   28.574   8.0668   2.6932   8.0183   2.9911 0.4850864E-01 4.024934 
1 1 1   24   15    7 o   20.084   2.3231  192.892   39.074  144.155   57.461  234.814   53.292   17.374   3.8279   22.793   2.6332 -5.418318 4.646146 
1 1 1   24   15    8 o   31.738   1.5803  448.911   44.051  482.647   68.403  425.005   57.581   32.723   2.3542   30.752   2.1087 1.970428 3.160501 
1 1 1   24   15    9 o   54.305   1.7968  1331.99   86.538  1356.59  125.952  1310.00  119.102   54.761   2.5903   53.850   2.4909 0.9108047 3.593625 
1 1 1   24   15   10 o   13.650   3.0304   63.020   32.799  138.502   80.988   48.210   35.873   16.898   5.0265   10.401   3.3864 6.496547 6.060802 
1 1 1   24   15   11 o   76.056   3.0124  2633.68  203.438   0.0000   0.0000  2633.68  203.438  ?   ?    76.056   3.0124      ?      ? 
1 1 1   24   15   12 o   43.266   2.3329  895.867   67.573  798.257  156.815  918.125   74.882   41.290   4.2772   45.241   1.8641 -3.950943 4.665724 
1 1 1   24   15   13 o   50.182   2.0162  1173.70   78.090  1088.65  151.514  1204.47   91.125   48.594   3.5114   51.770   1.9823 -3.176067 4.032355 
1 1 1   24   15   14 o   32.579   2.3642  489.011   51.881  485.065  122.896  489.867   57.231   32.136   4.3068   33.021   1.9519 -0.8849945 4.728468 
1 1 1   24   15   15 o   45.684   1.6690  882.419   61.995  1098.12  118.540  801.212   72.734   49.145   2.7164   42.223   1.9400 6.922432 3.338081 
1 1 1   24   15   16 o   17.003   2.9855  162.291   42.611   66.854   93.956  187.003   47.810   13.724   5.3485   20.283   2.6547 -6.558654 5.971086 
1 1 1   24   16    0 f   57.418   3.4744  1501.81  175.651  1501.81  175.651   0.0000   0.0000   57.418   3.4744   57.418   3.4744 -0.000000 0.000000 
1 1 1   24   16    1 o   44.945   1.5448  907.516   60.728  909.237   94.381  906.300   79.331   44.934   2.3655   44.955   1.9874 -0.2066803E-01 3.089543 
1 1 1   24   16    2 o   54.916   1.8025  1361.70   87.866  1317.09  123.953  1406.75  124.572   53.999   2.5851   55.833   2.5127 -1.833977 3.605083 
1 1 1   24   16    3 o   24.680   2.6406  298.014   36.195  266.496  100.689  302.691   38.788   23.347   5.0072   26.014   1.6792 -2.666899 5.281276 
1 1 1   24   16    4 o   41.364   2.1473  749.860   64.108  829.629  143.038  729.809   71.714   42.404   3.7990   40.325   2.0029 2.078979 4.294593 
1 1 1   24   16    5 o   11.286   1.8615   65.264   17.977   37.685   32.614   77.300   21.545   9.4385   3.2322   13.133   1.8476 -3.694299 3.722970 
1 1 1   24   16    6 o   25.340   1.6148  288.498   35.622  293.270   56.393  285.330   45.950   25.479   2.4927   25.201   2.0534 0.2773209 3.229535 
1 1 1   24   16    7 o   25.621   1.8487  298.352   41.807  312.297   57.004  282.120   61.501   26.303   2.4407   24.939   2.7773 1.363537 3.697333 
1 1 1   24   16    8 o   16.322   2.1758  124.337   30.725  139.135   42.833  108.651   44.097   17.519   2.7535   15.126   3.3696 2.393493 4.351578 
1 1 1   24   16    9 o   33.187   1.4978  485.130   42.205  529.305   72.318  462.313   51.974   34.255   2.3776   32.119   1.8224 2.136452 2.995676 
1 1 1   24   16   10 o   10.368   2.4030   47.746   25.811   37.547   37.917   56.553   35.234   9.6970   3.4723   11.038   3.3227 -1.341392 4.805913 
1 1 1   24   16   11 o   29.861   2.0060  400.828   53.189   0.0000   0.0000  400.828   53.189  ?   ?    29.861   2.0060      ?      ? 
1 1 1   24   16   12 o   29.520   2.3523  372.849   48.802  447.200  114.718  356.421   53.925   30.909   4.1799   28.131   2.1589 2.778160 4.704505 
1 1 1   24   16   13 o   37.022   2.0614  545.574   54.863  770.107  129.607  496.559   60.556   40.824   3.5754   33.221   2.0529 7.603584 4.122830 
1 1 1   24   16   14 o   11.047   2.9580   31.498   26.363   79.668   83.141   26.113   27.797   13.880   5.1169   8.2141   2.9691 5.665433 5.915918 
1 1 1   24   17    0 f   3.9122   1.8663  -7.0878   15.517  -6.9531   17.697  -7.5359   32.271   3.2470   2.1793   4.5774   3.0304 -0.000000 0.000000 
1 1 1   24   17    1 o   53.999   2.6019  1319.24  124.758  1319.24  124.758   0.0000   0.0000   53.999   2.6019  ?   ?       ?      ? 
1 1 1   24   17    2 o   7.8566   1.8313   27.664   14.286   14.282   28.462   32.170   16.517   7.4039   2.9262   8.3093   2.2029 -0.9054236 3.662662 
1 1 1   24   17    3 o   33.678   1.6078  521.721   46.412  463.793   73.660  559.859   59.769   32.023   2.5905   35.333   1.9051 -3.309750 3.215593 
1 1 1   24   17    4 o   28.334   2.4726  374.751   47.424  358.301  110.592  378.458   52.496   27.639   4.5063   29.030   2.0366 -1.390865 4.945117 
1 1 1   24   17    5 f   52.955   1.6717  1280.09   75.748  1202.31  122.820  1327.84   96.229   51.523   2.6846   54.387   1.9926 -2.864716 3.343315 
1 1 1   24   17    6 o   23.414   1.9673  247.970   40.548  242.865   53.689  254.746   61.861   23.165   2.6102   23.663   2.9441 -0.4985123 3.934618 
1 1 1   24   17    7 f   5.9357   1.9379 -18.9121   20.845 -16.5157   24.150 -25.9131   41.277   5.1279   2.3493   6.7435   3.0827 -1.615526 3.875828 
1 1 1   24   17    8 o   48.988   1.5808  1055.96   66.901  1191.96  110.499  977.263   84.058   51.353   2.4233   46.622   2.0305 4.730965 3.161528 
1 1 1   24   17    9 o   15.169   2.1755  107.266   27.731  106.530   46.134  107.682   34.699   14.917   3.5368   15.420   2.5342 -0.5029554 4.350987 
1 1 1   24   17   10 o   11.898   2.3386   65.060   26.335   90.604   38.758   43.154   35.892   13.800   3.2216   9.9966   3.3909 3.803237 4.677279 
1 1 1   24   17   11 o   19.495   2.0193  173.725   33.528  222.070   49.871  133.854   45.290   22.139   2.5369   16.851   3.1424 5.287741 4.038648 
1 1 1   24   17   12 o   20.960   1.6560  205.956   25.598  185.104   52.653  212.410   29.293   20.131   2.9456   21.790   1.5139 -1.659685 3.311926 
1 1 1   24   17   13 o   26.451   2.7523  316.686   51.549  355.844  112.731  306.333   57.964   26.910   4.8983   25.991   2.5116 0.9191399 5.504642 
1 1 1   24   18    0 o   14.259   3.1055  143.868   43.773   27.186   81.442  191.267   51.908   8.6022   5.3364   19.915   3.1778 -0.000000 0.000000 
1 1 1   24   18    1 o   44.374   2.0593  899.567   78.152  909.023   98.514  883.513  128.368   44.842   2.4742   43.906   3.2927 0.9359360 4.118636 
1 1 1   24   18    2 o   13.132   2.3876   76.905   28.478   49.696   36.821  117.410   44.926   10.537   3.4309   15.727   3.3213 -5.189629 4.775139 
1 1 1   24   18    3 o   24.782   1.9610  294.933   39.519  234.584   67.223  326.804   48.852   22.603   3.3493   26.960   2.0406 -4.357141 3.922025 
1 1 1   24   18    4 o   31.104   2.5336  480.723   53.102  391.717  118.904  502.898   59.349   28.757   4.6566   33.451   1.9981 -4.693579 5.067177 
1 1 1   24   18    5 o   25.045   2.3570  271.981   40.701  314.872   97.271  262.878   44.812   25.920   4.2263   24.170   2.0880 1.750496 4.713972 
1 1 1   24   18    6 o   20.188   2.0880  183.050   36.884  170.403   47.616  202.022   58.319   19.361   2.7697   21.014   3.1254 -1.653038 4.176055 
1 1 1   24   18    7 o   46.331   1.5818  957.025   63.206  1012.95  103.643  923.908   79.753   47.320   2.4667   45.342   1.9809 1.977757 3.163613 
1 1 1   24   18    8 o   21.390   1.5628  205.460   27.382  208.334   49.493  204.192   32.871   21.435   2.6004   21.345   1.7343 0.9007454E-01 3.125674 
1 1 1   24   18    9 o   48.376   1.9131  1030.37   73.734  1140.69  142.466  990.012   86.174   49.855   3.2182   46.896   2.0694 2.958973 3.826153 
1 1 1   24   18   10 o   43.275   1.6555  841.865   63.090  883.413   96.487  810.835   83.385   44.161   2.4606   42.388   2.2154 1.773071 3.310993 
1 1 1   24   19    0 o   8.2146   2.9440   41.972   32.968 -20.2665   59.826   69.113   39.507   5.9967   4.0193   10.432   4.3027 -0.000000 0.000000 
1 1 1   24   19    1 o   41.009   2.0974  783.070   73.509  835.792   94.184  700.895  117.583   42.981   2.4678   39.037   3.3922 3.943974 4.194882 
1 1 1   24   19    2 o   28.444   1.7254  367.531   43.366  341.813   62.963  390.741   59.814   27.462   2.5821   29.426   2.2892 -1.964233 3.450767 
1 1 1   24   19    3 f   29.727   1.6311  403.923   42.146  371.017   65.092  427.675   55.303   28.614   2.5619   30.840   2.0195 -2.225626 3.262213 
1 1 1   24   19    4 o   12.543   2.5539   75.446   31.589  101.425   42.118   42.044   47.758   14.586   3.3258   10.500   3.8768 4.085461 5.107898 
1 1 1   24   19    5 o   13.373   3.0333   87.179   41.542   34.045   79.314  107.265   48.766   11.814   4.8097   14.932   3.6974 -3.118716 6.066628 
1 1 1   24   19    6 o   41.105   1.5601  757.452   54.843  779.889   91.246  744.761   68.621   41.494   2.4765   40.716   1.8981 0.7781830 3.120242 
1 1 1   24   19    7 o   64.281   1.7915  1856.40  100.242  1962.42  160.091  1788.02  128.564   65.658   2.7460   62.904   2.3017 2.753933 3.583067 
1 1 1   24   19    8 o   18.622   2.2179  159.545   35.199  209.533   52.740  119.396   47.265   21.447   2.7694   15.796   3.4652 5.651772 4.435864 
1 1 1   24   20    0 o   16.464   3.6847  136.373   44.573  217.041   84.338  105.107   52.505   19.803   5.5425   13.126   4.8567 -0.000000 0.000000 
1 1 1   24   20    1 o   42.378   1.7893  814.593   67.325  824.779   95.286  804.438   95.137   42.647   2.5163   42.108   2.5445 0.5391388 3.578523 
1 1 1   24   20    2 o   12.398   2.4462   74.861   29.019   95.651   38.213   46.538   44.602   14.186   3.1187   10.609   3.7694 3.576828 4.892308 
1 1 1   24   20    3 o   7.8000   2.4316  -5.0212   26.186  -6.8505   29.109   2.7389   59.953   6.2055   2.7297   9.3945   4.0250 -3.189009 4.863270 
1 1 1   25    0    2 o   78.192   2.9507  2743.66  204.205  2743.66  204.205   0.0000   0.0000   78.192   2.9507   78.192   2.9507 -0.000000 0.000000 
1 1 1   25    0    3 o   13.023   3.2172   88.194   32.206   88.194   32.206   0.0000   0.0000   13.023   3.2172   13.023   3.2172 -0.000000 0.000000 
1 1 1   25    0    4 o   29.272   2.1783  388.022   55.897  388.022   55.897   0.0000   0.0000   29.272   2.1783   29.272   2.1783 -0.000000 0.000000 
1 1 1   25    0    5 o   3.7698   2.5295  -9.3683   23.810  -9.3683   23.810   0.0000   0.0000   3.7698   2.5295   3.7698   2.5295 -0.000000 0.000000 
1 1 1   25    0    6 o   54.390   2.4049  1326.80  115.626  1326.80  115.626   0.0000   0.0000   54.390   2.4049   54.390   2.4049 -0.000000 0.000000 
1 1 1   25    0    7 o   13.655   1.8832   87.585   21.596   87.585   21.596   0.0000   0.0000   13.655   1.8832   13.655   1.8832 -0.000000 0.000000 
1 1 1   25    0    8 o   89.937   3.1779  3633.16  253.066  3633.16  253.066   0.0000   0.0000   89.937   3.1779   89.937   3.1779 -0.000000 0.000000 
1 1 1   25    0    9 o   35.764   3.2608  586.698  101.573  586.698  101.573   0.0000   0.0000   35.764   3.2608   35.764   3.2608 -0.000000 0.000000 
1 1 1   25    0   10 f  132.283   4.2980  7913.51  503.632  7913.51  503.632   0.0000   0.0000  132.283   4.2980  132.283   4.2980 -0.000000 0.000000 
1 1 1   25    0   11 o   3.6697   2.2372   5.2299   13.744   5.2299   13.744   0.0000   0.0000   3.6697   2.2372   3.6697   2.2372 -0.000000 0.000000 
1 1 1   25    0   12 o  112.301   5.4029  5782.36  535.918  5782.36  535.918   0.0000   0.0000  112.301   5.4029  112.301   5.4029 -0.000000 0.000000 
1 1 1   25    0   13 o   17.897   3.6837  160.439   51.708  160.439   51.708   0.0000   0.0000   17.897   3.6837   17.897   3.6837 -0.000000 0.000000 
1 1 1   25    0   14 o   67.155   3.8067  2050.00  225.327  2050.00  225.327   0.0000   0.0000   67.155   3.8067   67.155   3.8067 -0.000000 0.000000 
1 1 1   25    0   15 o   19.658   2.6062  181.574   43.262  181.574   43.262   0.0000   0.0000   19.658   2.6062   19.658   2.6062 -0.000000 0.000000 
1 1 1   25    0   16 o   29.249   2.2899  389.194   58.633  389.194   58.633   0.0000   0.0000   29.249   2.2899   29.249   2.2899 -0.000000 0.000000 
1 1 1   25    0   17 o   48.237   2.2455  1047.01   95.706  1047.01   95.706   0.0000   0.0000   48.237   2.2455   48.237   2.2455 -0.000000 0.000000 
1 1 1   25    0   18 o   38.666   3.4114  689.507  115.029  689.507  115.029   0.0000   0.0000   38.666   3.4114   38.666   3.4114 -0.000000 0.000000 
1 1 1   25    0   19 o   15.061   5.0099  132.268   59.657  132.268   59.657   0.0000   0.0000   15.061   5.0099   15.061   5.0099 -0.000000 0.000000 
1 1 1   25    0   20 o   8.7799   4.7181   50.874   50.751   50.874   50.751   0.0000   0.0000   8.7799   4.7181   8.7799   4.7181 -0.000000 0.000000 
1 1 1   25    0   21 o   31.392   3.4992  461.832   94.437  461.832   94.437   0.0000   0.0000   31.392   3.4992   31.392   3.4992 -0.000000 0.000000 
1 1 1   25    1    1 o   48.400   2.9654  1053.74  127.442   0.0000   0.0000  1053.74  127.442  ?   ?    48.400   2.9654      ?      ? 
1 1 1   25    1    2 o   44.783   1.8156  903.086   69.971  883.077  113.235  915.446   88.996   44.323   2.8772   45.242   2.2154 -0.9185104 3.631232 
1 1 1   25    1    3 o   72.074   1.9689  2333.94  125.965  2399.35  177.919  2268.21  178.365   73.100   2.7411   71.049   2.8273 2.051231 3.937895 
1 1 1   25    1    4 o   60.072   1.7655  1617.32   94.170  1624.19  133.085  1610.43  133.268   60.202   2.4896   59.943   2.5038 0.2588081 3.530923 
1 1 1   25    1    5 o   33.960   1.5299  517.461   45.858  451.766   64.719  583.702   64.988   31.772   2.2940   36.147   2.0248 -4.374418 3.059789 
1 1 1   25    1    6 o   60.528   1.7700  1642.38   95.110  1614.20  134.922  1670.22  134.095   60.005   2.5323   61.051   2.4736 -1.045967 3.539955 
1 1 1   25    1    7 o   14.516   1.9577   97.308   24.541   77.068   34.675  117.621   34.738   12.829   3.0824   16.204   2.4144 -3.374682 3.915407 
1 1 1   25    1    8 f   21.308   1.6278  203.597   30.733  189.123   43.580  217.917   43.347   20.546   2.3888   22.069   2.2120 -1.522842 3.255635 
1 1 1   25    1    9 f   13.111   1.4978   76.838   16.712   57.708   22.271  101.490   25.282   11.148   2.3252   15.075   1.8887 -3.927444 2.995660 
1 1 1   25    1   10 o   50.611   2.0423  1142.70   86.221  1183.78  151.471  1123.01  104.869   51.161   3.3343   50.060   2.3592 1.100773 4.084548 
1 1 1   25    1   11 o   37.226   1.5502  620.411   51.234  609.935   72.676  630.762   72.237   36.910   2.2175   37.542   2.1670 -0.6319084 3.100468 
1 1 1   25    1   12 o   45.558   1.9859  943.774   75.880  963.860   93.707  905.517  129.320   46.379   2.2754   44.738   3.2554 1.640800 3.971819 
1 1 1   25    1   13 o   58.178   2.4890  1538.70  128.514  1595.44  181.919  1482.17  181.574   59.273   3.4565   57.083   3.5823 2.190025 4.977961 
1 1 1   25    1   14 o   11.436   2.4976   59.497   27.904   57.642   38.809   61.482   40.148   11.272   3.5055   11.600   3.5585 -0.3281498 4.995109 
1 1 1   25    1   15 o   22.974   1.6520  238.090   33.567  219.680   48.275  255.322   46.705   22.096   2.4605   23.853   2.2052 -1.756285 3.304037 
1 1 1   25    1   16 o   9.4766   2.2782   37.657   22.712   42.407   34.893   34.166   29.917   9.9261   3.3435   9.0270   3.0956 0.8990726 4.556472 
1 1 1   25    1   17 o   34.157   1.6606  523.605   50.158  500.845   67.386  551.883   75.110   33.345   2.2759   34.970   2.4189 -1.625156 3.321286 
1 1 1   25    1   18 o   53.172   2.1495  1276.57   95.659  1254.94  116.801  1320.66  166.710   52.711   2.4955   53.633   3.5006 -0.9219666 4.299068 
1 1 1   25    1   19 o   20.126   2.2572  188.965   30.752  189.405   34.293  187.160   69.493   20.545   1.8798   19.708   4.1045 0.8371391 4.514478 
1 1 1   25    1   20 o   62.530   1.8719  1774.07  103.889  1836.10  147.168  1712.45  146.677   63.641   2.6043   61.419   2.6895 2.222424 3.743791 
1 1 1   25    1   21 o   30.358   2.1921  448.838   52.569  357.803   93.857  490.452   63.457   27.733   3.8113   32.983   2.1667 -5.249718 4.384173 
1 1 1   25    2    0 o   49.139   3.0265  1091.43  130.906  1091.43  130.906   0.0000   0.0000   49.139   3.0265   49.139   3.0265 -0.000000 0.000000 
1 1 1   25    2    1 f   65.229   2.5921  1908.17  150.133   0.0000   0.0000  1908.17  150.133  ?   ?    65.229   2.5921      ?      ? 
1 1 1   25    2    2 o   66.833   2.3118  2017.48  128.697  2007.89  224.424  2022.18  157.093   66.528   3.7991   67.138   2.6352 -0.6090927 4.623520 
1 1 1   25    2    3 o   26.435   1.5609  313.028   36.581  298.775   52.359  326.619   51.129   25.840   2.2820   27.031   2.1303 -1.190865 3.121789 
1 1 1   25    2    4 o   39.330   1.4064  691.120   49.093  666.645   69.452  715.560   69.403   38.630   2.0248   40.031   1.9525 -1.400810 2.812862 
1 1 1   25    2    5 o   31.935   1.4163  458.770   39.594  476.907   52.416  434.667   60.423   32.694   1.8056   31.177   2.1827 1.516878 2.832674 
1 1 1   25    2    6 f   29.992   1.5258  402.207   40.633  399.873   57.556  404.525   57.372   29.904   2.1676   30.079   2.1481 -0.1753826 3.051676 
1 1 1   25    2    7 o   43.388   1.5217  844.340   58.330  813.147   85.985  870.932   79.390   42.626   2.2718   44.150   2.0251 -1.524719 3.043375 
1 1 1   25    2    8 o   41.655   1.9255  770.734   67.290  753.123   82.193  806.532  117.182   41.019   2.2567   42.292   3.1205 -1.273109 3.850934 
1 1 1   25    2    9 o   47.916   1.6384  1029.86   69.581  963.619   98.730  1095.24   98.080   46.367   2.3980   49.464   2.2331 -3.096313 3.276757 
1 1 1   25    2   10 f   10.219   2.2073   45.863   16.387   35.037   49.947   47.169   17.347   10.338   3.9330   10.099   2.0052 0.2395554 4.414649 
1 1 1   25    2   11 o   50.693   2.0520  1163.99   87.343  1178.24  107.726  1136.67  149.217   51.269   2.3663   50.117   3.3531 1.152763 4.104018 
1 1 1   25    2   12 o   15.497   2.0692  128.821   23.000  145.444   26.477   77.713   46.426   18.055   1.6516   12.938   3.7945 5.116737 4.138389 
1 1 1   25    2   13 o   37.548   2.1875  637.841   72.889  656.853  102.526  618.412  103.644   38.129   3.0283   36.968   3.1574 1.160484 4.374907 
1 1 1   25    2   14 o   35.429   1.8225  549.848   55.078  617.924   93.902  514.144   68.004   37.003   2.8580   33.855   2.2621 3.147068 3.644902 
1 1 1   25    2   15 o   36.638   1.6966  603.083   54.669  599.261   72.399  608.154   83.387   36.535   2.2317   36.741   2.5560 -0.2065506 3.393202 
1 1 1   25    2   16 o   28.101   1.5122  351.581   36.767  341.091   46.681  368.720   59.671   27.588   1.9057   28.614   2.3486 -1.026054 3.024464 
1 1 1   25    2   17 o   44.425   1.5562  893.304   60.732  849.075   91.511  928.118   81.188   43.387   2.3754   45.463   2.0112 -2.075733 3.112419 
1 1 1   25    2   18 o   52.136   1.5690  1214.27   71.365  1271.65  112.991  1176.19   92.049   53.094   2.3967   51.178   2.0256 1.916042 3.138000 
1 1 1   25    2   19 o   17.392   1.2681  137.442   19.310  119.372   28.466  152.846   26.282   16.301   1.9666   18.482   1.6015 -2.180988 2.536187 
1 1 1   25    2   20 o   50.742   1.7277  1165.23   77.766  1107.74  110.138  1222.39  109.818   49.468   2.5074   52.016   2.3777 -2.547241 3.455497 
1 1 1   25    2   21 o   35.922   1.5302  587.933   48.022  541.948   73.071  622.893   63.713   34.615   2.3773   37.228   1.9274 -2.612671 3.060493 
1 1 1   25    3    0 o   3.5419   2.4833 -31.3159   29.579 -31.3159   29.579   0.0000   0.0000   3.5419   2.4833   3.5419   2.4833 -0.000000 0.000000 
1 1 1   25    3    1 o   51.841   2.0180  1204.10   87.808  1219.58  151.577  1196.28  107.725   51.989   3.2835   51.693   2.3469 0.2954445 4.036011 
1 1 1   25    3    2 o   52.863   2.3688  1251.25  111.192   0.0000   0.0000  1251.25  111.192  ?   ?    52.863   2.3688      ?      ? 
1 1 1   25    3    3 o   15.892   1.6903  118.015   22.212  128.189   28.432  102.080   35.582   16.946   1.8895   14.839   2.8033 2.107727 3.380651 
1 1 1   25    3    4 o   27.906   1.5876  349.686   39.179  328.675   56.873  368.664   54.050   27.094   2.3640   28.718   2.1196 -1.624632 3.175101 
1 1 1   25    3    5 o   11.513   1.7837   64.923   16.682   71.653   19.864   48.817   30.730   12.674   1.7651   10.353   3.1000 2.320867 3.567307 
1 1 1   25    3    6 o   37.765   1.4713  639.562   49.025  658.821   66.326  616.367   72.788   38.410   1.9447   37.121   2.2083 1.289337 2.942539 
1 1 1   25    3    7 o   20.012   1.4998  183.716   25.424  196.686   32.197  162.234   41.437   20.999   1.7268   19.026   2.4528 1.972795 2.999630 
1 1 1   25    3    8 o   58.068   2.0601  1501.36  101.314  1464.21  124.986  1572.56  173.010   57.145   2.4632   58.992   3.3029 -1.846107 4.120243 
1 1 1   25    3    9 o   46.291   1.6221  959.799   66.666  956.039   95.022  963.445   93.554   46.198   2.3164   46.384   2.2715 -0.1865196 3.244288 
1 1 1   25    3   10 o   20.136   2.0717  191.050   34.136  207.115   43.192  164.315   55.717   21.506   2.2618   18.766   3.4716 2.740364 4.143427 
1 1 1   25    3   11 o   44.855   2.3145  909.688   92.145  917.727  132.474  902.153  128.252   45.036   3.3127   44.673   3.2332 0.3638954 4.629021 
1 1 1   25    3   12 o   72.908   2.0018  2396.23  129.520  2476.67  182.539  2314.68  183.806   74.163   2.7719   71.653   2.8889 2.509682 4.003699 
1 1 1   25    3   13 f   51.860   2.0606  1210.39   89.595  1224.37  154.896  1203.36  109.833   51.946   3.3582   51.774   2.3891 0.1716614 4.121285 
1 1 1   25    3   14 o   61.256   2.5854  1711.81  140.622  1701.45  198.679  1722.21  199.061   61.067   3.6640   61.445   3.6485 -0.3784790 5.170747 
1 1 1   25    3   15 o   36.727   1.4292  604.510   46.605  600.111   65.416  609.044   66.416   36.593   2.0133   36.861   2.0292 -0.2686081 2.858453 
1 1 1   25    3   16 o   65.530   1.9030  1943.64  110.719  1979.41  156.679  1907.96  156.482   66.144   2.6677   64.917   2.7147 1.226349 3.806076 
1 1 1   25    3   17 o   21.541   2.4317  246.926   39.493  303.845   49.020  141.646   66.668   25.996   2.1237   17.087   4.3752 8.908728 4.863350 
1 1 1   25    3   18 o   17.572   1.6784  139.886   25.856  135.120   39.454  143.473   34.231   17.285   2.5706   17.859   2.1586 -0.5746098 3.356719 
1 1 1   25    3   19 o   6.8340   1.3996   18.671   10.738   37.489   14.896  -1.6875   15.493   8.9698   1.9276   4.6982   2.0298 4.271604 2.799265 
1 1 1   25    3   20 o   10.707   2.2297   53.603   22.689   48.304   33.293   58.198   31.004   10.304   3.2534   11.111   3.0500 -0.8063431 4.459453 
1 1 1   25    3   21 o   28.256   1.4861  357.572   36.541  370.375   58.175  349.229   46.960   28.633   2.2881   27.879   1.8970 0.7542782 2.972209 
1 1 1   25    4    0 o   33.874   2.1715  517.477   64.699  517.477   64.699   0.0000   0.0000   33.874   2.1715   33.874   2.1715 -0.000000 0.000000 
1 1 1   25    4    1 o   69.463   2.3388  2168.11  136.903  2208.95  234.658  2147.03  168.564   69.780   3.7872   69.146   2.7454 0.6340179 4.677637 
1 1 1   25    4    2 o   42.147   1.8937  787.863   67.598  828.521  115.560  766.713   83.346   42.900   3.0336   41.395   2.2675 1.504967 3.787436 
1 1 1   25    4    3 o   57.446   2.1754  1495.22  103.888  1459.89  180.989  1512.57  126.870   56.789   3.5892   58.102   2.4591 -1.312752 4.350850 
1 1 1   25    4    4 o   70.976   2.5254  2325.37  147.211  2155.54  258.374  2407.00  179.129   68.744   4.2328   73.208   2.7557 -4.463120 5.050756 
1 1 1   25    4    5 o   32.000   1.5683  452.242   44.224  537.507   66.588  384.948   59.155   34.670   2.1630   29.329   2.2715 5.340591 3.136567 
1 1 1   25    4    6 o   73.757   2.4349  2437.35  149.971  2527.68  262.869  2393.77  182.606   74.539   3.9716   72.976   2.8181 1.563095 4.869854 
1 1 1   25    4    7 o   32.511   2.0781  513.113   53.922  580.796   66.283  380.665   92.722   36.044   2.0710   28.979   3.6034 7.065239 4.156190 
1 1 1   25    4    8 o   49.002   1.6585  1077.30   72.058  1024.58  102.782  1128.25  101.050   47.807   2.4213   50.197   2.2671 -2.390152 3.316954 
1 1 1   25    4    9 o   42.101   1.5057  793.412   56.083  787.193   82.754  798.694   76.271   41.934   2.2225   42.268   2.0322 -0.3337936 3.011500 
1 1 1   25    4   10 o   49.116   1.9840  1084.64   80.591  1083.24   97.632  1087.62  142.773   49.186   2.2355   49.047   3.2783 0.1390038 3.967945 
1 1 1   25    4   11 o   58.611   1.6201  1560.53   81.783  1446.46  130.061  1635.12  105.179   56.742   2.5814   60.480   1.9585 -3.738251 3.240296 
1 1 1   25    4   12 o   31.348   1.3545  440.311   37.603  407.131   53.495  472.718   52.867   30.168   1.9970   32.527   1.8304 -2.358826 2.708948 
1 1 1   25    4   13 o   11.975   2.6672   52.461   33.083   19.970   41.754  107.267   54.229   8.9079   3.5367   15.041   3.9934 -6.133340 5.334378 
1 1 1   25    4   14 o   33.334   1.9388  506.830   54.676  482.063   91.277  520.690   68.282   32.606   3.1526   34.061   2.2577 -1.454544 3.877679 
1 1 1   25    4   15 o   54.069   2.3838  1334.27  114.210  1328.71  166.679  1339.20  156.809   53.914   3.4817   54.224   3.2568 -0.3099976 4.767519 
1 1 1   25    4   16 o   25.572   1.4893  293.066   33.309  298.615   51.988  289.203   43.383   25.751   2.2736   25.393   1.9241 0.3582630 2.978507 
1 1 1   25    4   17 o   33.989   1.5924  519.683   48.028  532.718   69.454  507.738   66.487   34.392   2.2743   33.585   2.2295 0.8067131 3.184812 
1 1 1   25    4   18 o   8.7088   1.8609   32.639   15.598   23.766   20.126   45.982   24.681   7.5035   2.5392   9.9142   2.7211 -2.410710 3.721796 
1 1 1   25    4   19 o   45.115   1.4755  887.868   57.631  1041.29   95.084  798.777   72.457   48.059   2.2282   42.171   1.9350 5.887665 2.951094 
1 1 1   25    4   20 o   24.384   1.7312  271.290   37.136  245.007   54.521  294.036   50.720   23.236   2.6426   25.533   2.2371 -2.297445 3.462367 
1 1 1   25    4   21 o   25.671   2.0196  303.255   44.669  312.416   57.238  288.985   71.438   26.261   2.4546   25.081   3.2078 1.180418 4.039196 
1 1 1   25    5    0 o   31.955   1.9255  459.516   54.180  459.516   54.180   0.0000   0.0000   31.955   1.9255   31.955   1.9255 -0.000000 0.000000 
1 1 1   25    5    1 o   71.947   2.3758  2278.54  143.809  2522.62  251.971  2160.63  175.135   74.559   3.8059   69.334   2.8447 5.225090 4.751596 
1 1 1   25    5    2 o   71.984   2.4448  2369.54  147.224  2258.75  251.596  2427.23  181.551   70.462   4.0213   73.506   2.7816 -3.044518 4.889575 
1 1 1   25    5    3 o   60.467   1.8020  1641.67   96.560  1527.24  136.724  1755.54  136.391   58.340   2.6393   62.593   2.4540 -4.253536 3.603905 
1 1 1   25    5    4 o   23.781   1.5836  253.310   33.360  232.355   47.000  274.586   47.358   22.782   2.3234   24.780   2.1523 -1.998535 3.167102 
1 1 1   25    5    5 o   36.957   1.6508  603.057   53.674  674.047   83.062  552.165   70.329   38.787   2.4117   35.126   2.2549 3.661469 3.301646 
1 1 1   25    5    6 o   67.460   2.7081  2067.25  161.787  2274.35  232.198  1871.85  225.551   70.796   3.6937   64.123   3.9614 6.673180 5.416261 
1 1 1   25    5    7 o   47.677   1.9026  1007.41   67.568  1047.03  142.559  995.929   76.735   48.121   3.3364   47.232   1.8297 0.8891869 3.805116 
1 1 1   25    5    8 o   75.888   2.2885  2525.08  134.007  2759.52  271.594  2449.63  154.067   77.836   3.9297   73.939   2.3467 3.896866 4.577012 
1 1 1   25    5    9 o   35.563   1.9242  574.438   57.704  588.195   71.714  549.174   97.182   36.246   2.2282   34.881   3.1378 1.365692 3.848430 
1 1 1   25    5   10 o   53.669   1.7144  1291.75   81.691  1305.90  116.502  1278.07  114.579   53.956   2.4317   53.382   2.4173 0.5748100 3.428751 
1 1 1   25    5   11 f   22.988   1.4699  240.471   28.880  220.872   46.684  252.623   36.759   22.189   2.3694   23.787   1.7403 -1.597799 2.939844 
1 1 1   25    5   12 o   31.277   2.0297  431.476   54.484  478.992   91.313  405.208   67.894   32.532   3.1611   30.022   2.5469 2.509773 4.059454 
1 1 1   25    5   13 o   56.341   2.1679  1453.82  100.863  1386.82  176.701  1486.19  122.842   55.163   3.6075   57.519   2.4052 -2.356636 4.335792 
1 1 1   25    5   14 o   25.068   2.0075  289.752   42.706  263.332   69.852  305.522   53.966   24.064   3.2690   26.073   2.3311 -2.008217 4.015023 
1 1 1   25    5   15 o   24.881   1.4978  281.437   31.796  265.252   51.986  291.109   40.189   24.260   2.4133   25.502   1.7748 -1.242329 2.995618 
1 1 1   25    5   16 o   14.105   2.2903   88.561   27.464  122.381   45.848   69.632   34.299   16.078   3.3213   12.131   3.1546 3.947447 4.580697 
1 1 1   25    5   17 o   27.163   1.3566  330.943   32.691  330.674   47.215  331.190   45.307   27.147   1.9588   27.179   1.8773 -0.3287315E-01 2.713133 
1 1 1   25    5   18 o   20.034   1.6941  179.370   29.203  188.973   48.125  173.774   36.740   20.415   2.6547   19.653   2.1053 0.7622643 3.388224 
1 1 1   25    5   19 o   29.336   1.6549  387.678   42.997  400.844   63.518  376.542   58.417   29.782   2.4020   28.891   2.2772 0.8911247 3.309818 
1 1 1   25    5   20 o   61.537   1.8661  1716.01  101.824  1846.44  147.288  1596.61  140.924   63.792   2.6002   59.282   2.6772 4.510651 3.732105 
1 1 1   25    6    0 o   62.474   2.5827  1750.55  142.715  1750.55  142.715   0.0000   0.0000   62.474   2.5827   62.474   2.5827 -0.000000 0.000000 
1 1 1   25    6    1 o   11.450   2.5145   62.097   29.023   23.375   53.627   78.137   34.515   9.9820   3.9934   12.919   3.0566 -2.936823 5.028905 
1 1 1   25    6    2 o   50.125   2.0234  1104.81   85.618  1209.68  148.666  1052.76  104.730   51.778   3.2335   48.472   2.4333 3.306171 4.046805 
1 1 1   25    6    3 o   95.039   2.9798  4165.87  234.683  3993.41  408.540  4250.81  286.707   93.069   4.9436   97.008   3.3285 -3.938805 5.959678 
1 1 1   25    6    4 o   42.492   1.5982  808.321   60.282  787.088   85.309  829.497   85.195   41.929   2.2913   43.054   2.2285 -1.124481 3.196335 
1 1 1   25    6    5 o   44.028   1.3693  860.228   52.816  899.629   82.443  832.801   68.786   44.858   2.0698   43.197   1.7933 1.660824 2.738633 
1 1 1   25    6    6 o   11.458   2.2720   61.144   24.380   73.044   33.656   48.005   35.364   12.486   3.0597   10.430   3.3594 2.055813 4.543929 
1 1 1   25    6    7 o   12.229   2.1890   82.330   18.906   27.322   55.367   89.591   20.116   10.283   4.0758   14.175   1.5982 -3.891752 4.377929 
1 1 1   25    6    8 o   40.403   1.8692  713.544   57.259  771.833  118.925  695.954   65.330   41.329   3.2406   39.477   1.8638 1.852646 3.738356 
1 1 1   25    6    9 o   60.684   2.6260  1673.31  141.241  1812.97  202.338  1540.58  197.249   63.193   3.6060   58.174   3.8185 5.018333 5.252098 
1 1 1   25    6   10 o   83.359   3.1384  3196.29  232.089  3372.37  330.309  3024.59  326.175   85.689   4.3412   81.028   4.5335 4.660904 6.276809 
1 1 1   25    6   11 o   50.385   2.1476  1151.64   89.232  1134.36  158.116  1159.71  108.090   49.941   3.5656   50.830   2.3949 -0.8887405 4.295249 
1 1 1   25    6   12 o   50.003   2.4720  1137.96  109.635  1114.77  157.756  1159.63  152.473   49.477   3.5909   50.529   3.3984 -1.051983 4.944008 
1 1 1   25    6   13 o   20.968   1.8840  193.390   30.822  208.387   61.240  188.303   35.669   21.426   3.2189   20.510   1.9586 0.9165688 3.767983 
1 1 1   25    6   14 o   14.429   2.2587   99.055   26.898   88.525   48.277  103.795   32.391   13.675   3.8256   15.184   2.4025 -1.508333 4.517498 
1 1 1   25    6   15 o   11.680   1.4780   63.259   14.794   52.465   21.452   73.049   20.429   10.589   2.3435   12.770   1.8017 -2.181097 2.955999 
1 1 1   25    6   16 o   38.069   1.5434  651.062   51.640  658.865   79.046  645.253   68.207   38.234   2.3284   37.905   2.0265 0.3281288 3.086719 
1 1 1   25    6   17 o   38.577   1.8098  657.823   54.760  706.103  107.779  641.023   63.578   39.350   3.0847   37.805   1.8940 1.544827 3.619696 
1 1 1   25    6   18 o   40.487   1.4411  714.186   49.175  809.636   86.256  668.226   59.854   42.360   2.2933   38.614   1.7457 3.745991 2.882100 
1 1 1   25    6   19 o   40.243   1.6813  730.414   60.001  783.958   86.739  681.283   83.088   41.664   2.3446   38.821   2.4104 2.842758 3.362595 
1 1 1   25    6   20 o   57.987   1.8481  1527.03   95.112  1521.33  136.485  1532.42  132.616   57.860   2.6566   58.113   2.5700 -0.2533798 3.696262 
1 1 1   25    7    0 o   66.838   2.7044  2004.67  159.906  2004.67  159.906   0.0000   0.0000   66.838   2.7044   66.838   2.7044 -0.000000 0.000000 
1 1 1   25    7    1 o   33.373   1.9129  482.405   53.997  558.841   94.360  445.187   65.843   35.220   3.0172   31.525   2.3522 3.695065 3.825745 
1 1 1   25    7    2 o   20.171   1.5068  182.154   26.531  181.017   41.436  182.945   34.540   20.104   2.3211   20.239   1.9220 -0.1343899 3.013615 
1 1 1   25    7    3 o   32.217   1.3860  459.235   37.728  478.242   64.711  449.448   46.436   32.688   2.2295   31.747   1.6473 0.9409523 2.772058 
1 1 1   25    7    4 o   38.139   1.4007  642.210   45.609  677.987   76.673  622.618   56.739   38.919   2.2186   37.358   1.7105 1.561615 2.801440 
1 1 1   25    7    5 o   14.758   1.7138   97.385   20.121  104.104   36.887   94.539   24.006   14.966   2.8804   14.550   1.8581 0.4152536 3.427688 
1 1 1   25    7    6 o   49.250   1.4713  1085.68   63.023  1079.98   99.561  1089.50   81.410   49.106   2.2833   49.395   1.8562 -0.2889900 2.942612 
1 1 1   25    7    7 o   15.533   1.5779   97.529   19.876  134.800   38.808   84.275   23.141   17.331   2.5217   13.736   1.8974 3.595774 3.155824 
1 1 1   25    7    8 f   10.800   2.2341   53.776   23.060   42.975   33.552   63.445   31.746   9.9529   3.2767   11.648   3.0379 -1.694599 4.468292 
1 1 1   25    7    9 o  112.996   3.9698  6000.86  397.393  6471.08  563.640  5536.07  560.372  117.637   5.3960  108.356   5.8242 9.281288 7.939689 
1 1 1   25    7   10 o   61.143   2.6522  1721.37  141.924  2030.54  199.605  1405.26  201.834   66.910   3.3597   55.375   4.1048 11.53493 5.304426 
1 1 1   25    7   11 o   72.307   2.8898  2394.79  185.333  2557.47  266.958  2243.44  257.498   74.710   4.0242   69.905   4.1484 4.805031 5.779583 
1 1 1   25    7   12 o   29.279   2.2431  411.152   51.458  337.878   94.230  442.289   61.426   27.154   3.9081   31.403   2.2029 -4.248713 4.486231 
1 1 1   25    7   13 o   66.840   2.2005  2006.09  130.598   0.0000   0.0000  2006.09  130.598  ?   ?    66.840   2.2005      ?      ? 
1 1 1   25    7   14 o   23.723   2.2423  275.241   31.582  238.241   80.429  281.986   34.340   22.323   4.2120   25.123   1.5394 -2.799875 4.484521 
1 1 1   25    7   15 o   58.725   2.3572  1604.43  112.820  1511.67  201.280  1646.92  136.232   57.093   3.9704   60.357   2.5419 -3.264191 4.714396 
1 1 1   25    7   16 o   24.435   1.5537  267.064   32.936  276.074   52.889  261.356   42.096   24.737   2.4078   24.133   1.9644 0.6041889 3.107493 
1 1 1   25    7   17 o   64.317   2.3768  1914.50  127.299  1851.34  219.937  1946.32  156.105   63.130   3.9235   65.505   2.6839 -2.375214 4.753657 
1 1 1   25    7   18 o   7.3496   2.0925   10.955   21.544 -11.7294   36.305   23.286   26.767   6.7775   3.0115   7.9217   2.9059 -1.144212 4.184928 
1 1 1   25    7   19 o   46.201   1.6836  959.323   68.835  1034.77  102.629  897.627   92.805   47.830   2.4165   44.572   2.3449 3.258141 3.367213 
1 1 1   25    7   20 o   38.326   2.0516  666.236   67.205  654.204   84.040  687.577  111.927   37.989   2.4914   38.663   3.2602 -0.6742249 4.103199 
1 1 1   25    8    0 o   21.709   2.5796  219.032   47.874  219.032   47.874   0.0000   0.0000   21.709   2.5796   21.709   2.5796 -0.000000 0.000000 
1 1 1   25    8    1 o   43.228   1.8577  827.700   60.201  860.896  125.912  817.862   68.543   43.652   3.2485   42.804   1.8034 0.8475990 3.715493 
1 1 1   25    8    2 o   31.046   1.4543  422.628   39.162  468.949   63.794  394.617   49.609   32.367   2.2197   29.725   1.8795 2.641338 2.908556 
1 1 1   25    8    3 o   70.726   1.8296  2267.09  111.906  2146.02  177.135  2347.51  144.364   69.042   2.8894   72.409   2.2453 -3.367226 3.659231 
1 1 1   25    8    4 o   13.010   2.0049   84.330   20.435   61.854   40.064   92.234   23.758   11.648   3.5514   14.372   1.8618 -2.723158 4.009827 
1 1 1   25    8    5 o   21.671   1.2102  208.729   22.952  214.295   35.819  204.852   29.896   21.907   1.8414   21.436   1.5707 0.4714279 2.420299 
1 1 1   25    8    6 o   63.162   1.6971  1790.12   92.752  1782.61  148.683  1794.91  118.675   62.983   2.6586   63.341   2.1100 -0.3579216 3.394164 
1 1 1   25    8    7 o   14.589   2.2368   97.404   28.161  128.427   42.855   73.826   37.360   16.629   3.0132   12.549   3.3065 4.080379 4.473515 
1 1 1   25    8    8 o   39.310   2.0407  710.643   66.715  739.577   82.179  654.711  114.258   40.620   2.2784   38.001   3.3862 2.619164 4.081348 
1 1 1   25    8    9 o   58.193   2.1631  1510.66  104.733  1474.54  126.902  1587.81  185.470   57.289   2.4947   59.097   3.5345 -1.808659 4.326181 
1 1 1   25    8   10 o   48.307   1.6747  1045.23   71.753  994.283   98.733  1102.25  104.456   47.064   2.3626   49.551   2.3741 -2.486736 3.349356 
1 1 1   25    8   11 o   34.736   1.5343  536.830   47.141  484.765   63.620  600.223   70.200   32.881   2.1790   36.591   2.1606 -3.709747 3.068642 
1 1 1   25    8   12 o   47.280   2.0051  1012.52   77.553  1006.58  139.733  1015.16   93.230   47.010   3.3475   47.550   2.2081 -0.5403290 4.010173 
1 1 1   25    8   13 o   18.520   2.2161  154.212   36.442   0.0000   0.0000  154.212   36.442  ?   ?    18.520   2.2161      ?      ? 
1 1 1   25    8   14 o   37.405   1.9112  613.512   50.715  668.781  115.494  600.309   56.448   38.194   3.4055   36.617   1.7362 1.577652 3.822500 
1 1 1   25    8   15 o   9.8068   2.3762   43.600   24.736 -16.8766   59.063   56.464   27.240   8.6616   3.8453   10.952   2.7926 -2.290329 4.752328 
1 1 1   25    8   16 o   18.546   1.7366  159.471   27.819  126.702   41.243  186.824   37.681   16.707   2.7802   20.386   2.0817 -3.678673 3.473138 
1 1 1   25    8   17 o   55.834   2.0322  1423.81   88.442  1410.22  172.068  1428.69  103.104   55.312   3.5034   56.356   2.0604 -1.043861 4.064393 
1 1 1   25    8   18 o   39.969   2.3195  721.241   82.319   0.0000   0.0000  721.241   82.319  ?   ?    39.969   2.3195      ?      ? 
1 1 1   25    8   19 o   32.133   1.8177  473.540   51.124  431.969   76.928  506.423   68.418   30.788   2.8140   33.479   2.3015 -2.691086 3.635326 
1 1 1   25    9    0 o   6.4543   2.6650   18.771   24.676   9.2252   30.823   35.810   41.179   5.3261   3.2947   7.5824   4.1898 -0.000000 0.000000 
1 1 1   25    9    1 o   26.376   1.8615  312.961   33.525  311.733   78.620  313.234   37.063   26.246   3.3735   26.506   1.5748 -0.2601318 3.722969 
1 1 1   25    9    2 o   25.511   1.4214  285.671   31.898  333.713   49.300  251.077   41.835   27.320   2.0322   23.701   1.9879 3.619265 2.842824 
1 1 1   25    9    3 o   41.212   1.6309  761.012   59.654  758.128   85.585  763.737   83.192   41.130   2.3434   41.294   2.2689 -0.1639519 3.261842 
1 1 1   25    9    4 o   20.346   1.6427  183.095   27.878  192.543   49.178  178.621   33.841   20.697   2.6760   19.995   1.9061 0.7017479 3.285428 
1 1 1   25    9    5 o   51.362   1.5310  1179.67   68.797  1188.51  106.998  1173.44   89.827   51.490   2.3403   51.234   1.9745 0.2563820 3.061976 
1 1 1   25    9    6 o   27.244   1.3678  332.891   32.970  314.280   47.806  349.773   45.530   26.506   2.0312   27.982   1.8324 -1.476234 2.735608 
1 1 1   25    9    7 o   22.340   1.7654  221.837   34.819  256.871   52.190  193.734   46.742   23.917   2.4575   20.764   2.5352 3.153824 3.530798 
1 1 1   25    9    8 o   59.550   2.3576  1649.66  115.930  1731.00  142.324  1489.27  199.850   62.039   2.5836   57.060   3.9445 4.979576 4.715280 
1 1 1   25    9    9 o   37.012   1.9355  603.532   57.510  585.708   67.659  649.939  109.171   36.161   2.1072   37.864   3.2471 -1.702515 3.870935 
1 1 1   25    9   10 o   14.676   1.8816  105.671   20.732   85.035   39.777  113.368   24.293   13.422   3.3485   15.930   1.7174 -2.507516 3.763276 
1 1 1   25    9   11 o   42.751   1.6660  819.493   63.147  877.062   92.184  768.595   86.678   44.163   2.3508   41.340   2.3613 2.823303 3.331954 
1 1 1   25    9   12 o   16.198   2.2440  134.647   25.535   99.314   55.193  144.269   28.802   14.444   4.1081   17.951   1.8070 -3.506193 4.487921 
1 1 1   25    9   13 o   9.0800   2.0467   36.782   14.937   22.958   41.860   38.799   15.989   9.0394   3.5562   9.1205   2.0269 -0.8111382E-01 4.093317 
1 1 1   25    9   14 o   55.490   2.2000  1420.56   90.503  1372.27  188.081  1435.11  103.242   54.459   3.8895   56.522   2.0571 -2.063202 4.399978 
1 1 1   25    9   15 o   35.249   1.5286  558.419   46.582  561.536   75.026  556.464   59.422   35.276   2.3952   35.222   1.9000 0.5421829E-01 3.057297 
1 1 1   25    9   16 o   40.204   1.5817  756.407   52.705  644.423   88.686  817.554   65.534   37.692   2.6499   42.716   1.7278 -5.023975 3.163409 
1 1 1   25    9   17 o   27.687   1.6179  354.997   37.885  313.013   61.847  380.213   47.931   26.266   2.6518   29.109   1.8544 -2.842400 3.235856 
1 1 1   25    9   18 o   59.060   1.8837  1584.30   98.761  1600.29  141.466  1569.09  137.938   59.340   2.6849   58.780   2.6428 0.5600243 3.767358 
1 1 1   25   10    0 o  116.096   4.2275  6254.86  428.663  5931.38  642.744  6514.01  575.291  112.994   6.4544  119.198   5.4615 -0.000000 0.000000 
1 1 1   25   10    1 o   16.162   1.8628  123.467   25.158   96.328   37.995  144.657   33.573   14.344   3.0754   17.980   2.1029 -3.635582 3.725685 
1 1 1   25   10    2 o   43.166   1.3048  832.798   49.912  824.879   72.720  839.851   68.630   42.963   1.9062   43.369   1.7822 -0.4059792 2.609555 
1 1 1   25   10    3 o   61.212   1.8458  1684.04  100.300  1696.41  143.713  1672.29  140.049   61.424   2.6350   61.000   2.5856 0.4239082 3.691667 
1 1 1   25   10    4 o   36.860   1.4540  619.170   43.570  579.500   78.227  637.011   52.461   35.927   2.4521   37.793   1.5633 -1.865307 2.908072 
1 1 1   25   10    5 o   48.723   1.5472  1059.73   65.499  1082.19  104.446  1045.17   84.089   49.104   2.3955   48.343   1.9589 0.7605247 3.094478 
1 1 1   25   10    6 o   52.570   1.7285  1244.58   80.461  1317.72  112.123  1166.92  115.531   54.195   2.3300   50.946   2.5539 3.248783 3.457058 
1 1 1   25   10    7 o   43.206   1.6173  831.720   61.741  893.082   93.072  783.496   82.508   44.607   2.3498   41.805   2.2227 2.802483 3.234526 
1 1 1   25   10    8 o   7.0912   2.1659  -6.9231   25.509   9.8428   36.502 -22.9283   35.664   7.8969   3.2444   6.2854   2.8702 1.611558 4.331749 
1 1 1   25   10    9 o   37.456   1.6793  631.152   55.766  618.803   80.633  642.475   77.208   37.090   2.4484   37.822   2.2990 -0.7318954 3.358552 
1 1 1   25   10   10 o   27.810   1.2652  347.168   30.622  339.970   48.079  352.080   39.720   27.545   1.9658   28.075   1.5933 -0.5305748 2.530393 
1 1 1   25   10   11 o   48.713   1.6468  1064.04   70.420  1098.15  108.789  1039.45   92.388   49.334   2.4834   48.091   2.1636 1.243835 3.293677 
1 1 1   25   10   12 o   69.822   2.4354  2223.25  141.233  2274.54  248.893  2198.89  171.521   70.017   4.0034   69.627   2.7743 0.3899994 4.870702 
1 1 1   25   10   13 o   41.138   1.7106  764.638   62.349  745.436   90.507  781.982   86.015   40.621   2.5093   41.655   2.3255 -1.034557 3.421186 
1 1 1   25   10   14 o   66.015   2.3872  2021.27  116.904  1951.33  242.402  2042.47  133.449   64.678   4.2208   67.351   2.2314 -2.673477 4.774347 
1 1 1   25   10   15 o   41.259   1.4412  760.147   52.391  806.580   80.075  725.392   69.278   42.329   2.1305   40.189   1.9413 2.139896 2.882311 
1 1 1   25   10   16 o   13.920   2.2377   87.679   25.520  104.928   45.883   79.953   30.708   14.805   3.5385   13.035   2.7401 1.769222 4.475349 
1 1 1   25   10   17 o   44.770   1.5378  879.828   59.810  1016.67   97.464  797.164   75.751   47.445   2.3135   42.095   2.0266 5.349613 3.075626 
1 1 1   25   10   18 o   12.744   3.0496   73.479   40.283   62.850   68.243   79.163   49.905   12.538   4.6332   12.950   3.9665 -0.4120092 6.099186 
1 1 1   25   11    0 o   34.923   2.3894  565.294   71.861  516.304  103.905  610.211   99.491   33.331   3.6189   36.515   3.1210 -0.000000 0.000000 
1 1 1   25   11    1 o   31.103   1.3477  432.511   37.205  448.769   52.839  416.525   52.395   31.686   1.8781   30.520   1.9334 1.165676 2.695387 
1 1 1   25   11    2 o   54.150   2.1453  1301.07   98.685  1245.70  121.740  1407.17  168.531   52.625   2.6053   55.675   3.4091 -3.049953 4.290595 
1 1 1   25   11    3 o   25.556   1.3495  291.789   30.609  284.538   42.482  299.617   44.140   25.227   1.8965   25.885   1.9204 -0.6575584 2.699015 
1 1 1   25   11    4 o   18.180   1.8896  146.575   30.012  161.000   47.700  137.123   38.612   18.893   2.8434   17.468   2.4894 1.425076 3.779168 
1 1 1   25   11    5 o   18.105   1.9781  146.096   31.599  163.875   48.097  132.594   41.914   19.058   2.8422   17.152   2.7521 1.906641 3.956290 
1 1 1   25   11    6 o   25.138   1.5723  294.115   33.663  336.479   44.065  234.743   52.166   27.437   1.8087   22.839   2.5724 4.598520 3.144605 
1 1 1   25   11    7 o   86.100   2.3077  3367.35  176.394  3345.56  246.694  3390.15  252.319   85.831   3.2369   86.369   3.2901 -0.5380783 4.615428 
1 1 1   25   11    8 o   58.814   1.8666  1560.69   97.463  1563.51  139.228  1557.97  136.480   58.858   2.6640   58.771   2.6153 0.8694458E-01 3.733211 
1 1 1   25   11    9 o   76.732   1.9171  2647.73  127.702  2731.62  204.509  2594.11  163.494   77.584   2.9686   75.880   2.4266 1.704491 3.834175 
1 1 1   25   11   10 o   18.688   1.7031  159.796   23.360  153.319   49.259  161.675   26.534   18.356   3.0222   19.019   1.5712 -0.6628857 3.406186 
1 1 1   25   11   11 o   37.750   1.7476  641.633   57.858  656.303   89.502  631.102   75.833   38.073   2.6475   37.428   2.2818 0.6444740 3.495100 
1 1 1   25   11   12 o   32.865   2.3459  486.879   68.460   0.0000   0.0000  486.879   68.460  ?   ?    32.865   2.3459      ?      ? 
1 1 1   25   11   13 o   73.944   1.8887  2445.98  121.957  2645.60  193.603  2314.65  157.031   76.307   2.8574   71.581   2.4706 4.725380 3.777331 
1 1 1   25   11   14 o   49.712   1.5870  1104.59   68.349  1157.79  110.500  1071.62   86.985   50.597   2.4595   48.828   2.0063 1.769463 3.174017 
1 1 1   25   11   15 o   74.313   2.4351  2494.55  136.501  2634.46  282.693  2452.01  155.877   74.958   4.2473   73.669   2.3829 1.289185 4.870109 
1 1 1   25   11   16 o   49.530   2.0204  1056.40   73.578  1230.98  161.968  1011.01   82.592   51.632   3.5329   47.428   1.9612 4.203541 4.040716 
1 1 1   25   11   17 o   52.326   2.5706  1266.36  118.741  1238.38  158.889  1301.75  178.702   51.781   3.4557   52.871   3.8065 -1.090061 5.141189 
1 1 1   25   12    0 o   23.199   3.1472  271.331   53.459  408.909   80.019  160.423   71.845   29.733   3.1087   16.665   5.4732 -0.000000 0.000000 
1 1 1   25   12    1 o   43.173   2.0719  863.781   74.219  908.794   91.557  777.514  126.751   45.001   2.2913   41.345   3.4526 3.656433 4.143713 
1 1 1   25   12    2 o  104.753   2.6744  5018.72  248.394  4967.68  359.980  5065.11  343.185  104.155   3.8924  105.351   3.6686 -1.195778 5.348772 
1 1 1   25   12    3 o   60.474   1.8768  1648.16  100.754  1631.62  143.712  1664.16  141.293   60.163   2.6902   60.785   2.6178 -0.6212120 3.753666 
1 1 1   25   12    4 o   19.287   1.9445  165.762   33.089  191.210   50.108  146.082   44.064   20.585   2.7415   17.990   2.7584 2.594172 3.888983 
1 1 1   25   12    5 o   35.896   1.6033  590.529   49.547  523.771   77.717  636.242   64.311   34.093   2.5672   37.698   1.9212 -3.605007 3.206506 
1 1 1   25   12    6 o   7.4712   2.1315   15.807   12.492  -2.3922   52.631   16.893   12.859   8.7003   3.7501   6.2422   2.0273 2.458097 4.262955 
1 1 1   25   12    7 f   55.918   1.8508  1412.94   91.847  1385.91  131.261  1438.87  128.563   55.375   2.6695   56.462   2.5644 -1.086674 3.701674 
1 1 1   25   12    8 o   49.062   1.6771  1087.48   72.554  1108.52   97.622  1061.51  108.441   49.641   2.2148   48.484   2.5189 1.156826 3.354113 
1 1 1   25   12    9 f   36.288   1.5493  582.312   48.244  631.765   80.538  554.635   60.251   37.415   2.4242   35.161   1.9298 2.253418 3.098541 
1 1 1   25   12   10 o   22.310   1.4631  223.678   28.898  246.723   41.341  201.659   40.411   23.444   1.9859   21.176   2.1492 2.268784 2.926249 
1 1 1   25   12   11 o   18.928   2.0051  125.330   26.405  231.043   68.179  106.676   28.640   22.449   3.4204   15.407   2.0935 7.041788 4.010203 
1 1 1   25   12   12 o   22.910   2.7736  267.559   39.244  218.071   96.180  277.444   42.985   20.960   5.1942   24.860   1.9473 -3.900215 5.547183 
1 1 1   25   12   13 o   33.010   2.0480  447.945   48.091  581.890  113.372  418.555   53.106   35.497   3.5969   30.523   1.9594 4.974047 4.095988 
1 1 1   25   12   14 f   26.201   2.6489  337.635   43.546  298.432  104.090  345.951   47.943   24.651   4.9277   27.752   1.9456 -3.100471 5.297870 
1 1 1   25   12   15 o   18.887   1.4414  152.727   22.856  184.441   40.868  138.294   27.571   20.214   2.2770   17.561   1.7682 2.653032 2.882888 
1 1 1   25   12   16 o   65.257   2.4900  1945.02  134.185  2038.57  240.217  1902.59  161.778   65.913   4.1044   64.601   2.8203 1.312019 4.979950 
1 1 1   25   13    0 o   7.9007   4.3652   39.352   44.694   0.0000   0.0000   39.352   44.694   7.9007   4.3652   7.9007   4.3652 -0.000000 0.000000 
1 1 1   25   13    1 o   71.766   3.0427  2401.78  192.511  2124.11  275.702  2665.98  268.927   67.475   4.6016   76.057   3.9821 -8.581673 6.085412 
1 1 1   25   13    2 o   58.526   1.8583  1550.93   96.023  1358.13  135.371  1746.18  136.227   54.795   2.7823   62.256   2.4643 -7.460945 3.716688 
1 1 1   25   13    3 o   19.363   1.2525  167.630   21.517  177.264   30.849  158.502   30.027   19.906   1.7452   18.819   1.7969 1.087210 2.504941 
1 1 1   25   13    4 o   16.154   2.3273  125.285   31.848  104.556   50.976  138.557   40.788   14.795   3.8450   17.512   2.6231 -2.716800 4.654551 
1 1 1   25   13    5 o   16.175   2.0908  127.381   23.329  110.404   51.331  131.800   26.190   15.188   3.8121   17.162   1.7186 -1.973807 4.181543 
1 1 1   25   13    6 o   14.560   1.9776   96.683   21.030   95.630   23.846  100.368   44.609   14.608   1.8384   14.512   3.5020 0.9637451E-01 3.955219 
1 1 1   25   13    7 o   45.972   1.7900  954.958   73.019  963.870  105.462  946.752  101.198   46.165   2.5728   45.780   2.4895 0.3850441 3.580037 
1 1 1   25   13    8 o   22.372   1.2748  218.069   24.915  259.924   39.845  191.197   31.927   24.079   1.8636   20.665   1.7400 3.414469 2.549618 
1 1 1   25   13    9 o   45.536   1.5997  929.658   61.791  947.453  104.476  920.084   76.631   45.777   2.5703   45.295   1.9053 0.4814415 3.199493 
1 1 1   25   13   10 o   36.617   1.8941  601.387   61.585   0.0000   0.0000  601.387   61.585  ?   ?    36.617   1.8941      ?      ? 
1 1 1   25   13   11 o   18.797   2.5654  160.013   42.818   0.0000   0.0000  160.013   42.818  ?   ?    18.797   2.5654      ?      ? 
1 1 1   25   13   12 o   61.017   2.2918  1670.93  103.576  1774.14  220.533  1641.72  117.321   61.674   4.0270   60.360   2.1890 1.314037 4.583509 
1 1 1   25   13   13 o   40.408   2.1357  723.913   59.186  780.724  140.199  711.593   65.289   40.993   3.8517   39.823   1.8464 1.170238 4.271365 
1 1 1   25   13   14 o   11.151   2.6372   44.940   16.733   54.042   77.408   44.494   17.138   12.535   4.8631   9.7674   2.0418 2.767138 5.274322 
1 1 1   25   13   15 o   43.586   2.3553  891.507   78.374  840.779  154.854  908.976   90.873   42.318   4.1211   44.854   2.2816 -2.536755 4.710589 
1 1 1   25   14    1 o   8.7319   2.3798   23.473   26.460   7.5045   41.815   34.138   34.173   8.2103   3.4315   9.2534   3.2982 -1.043095 4.759544 
1 1 1   25   14    2 o   52.533   1.5962  1221.55   72.486  1333.70  118.866  1155.15   91.460   54.349   2.4631   50.716   2.0310 3.632904 3.192437 
1 1 1   25   14    3 o   14.730   1.9152  100.118   24.212  129.784   35.325   73.835   33.251   16.966   2.3448   12.493   3.0289 4.473875 3.830477 
1 1 1   25   14    4 o   23.450   2.5745  245.750   44.033  278.463   92.936  236.281   50.001   24.025   4.5224   22.874   2.4618 1.150532 5.149054 
1 1 1   25   14    5 o   10.309   2.6449   44.366   27.363  -8.2042   73.081   52.938   29.510   9.9811   4.3593   10.638   2.9964 -0.6567497 5.289780 
1 1 1   25   14    6 o   10.423   2.4787   47.398   27.019   51.303   35.276   41.856   42.024   10.626   3.3482   10.219   3.6559 0.4069691 4.957412 
1 1 1   25   14    7 o   19.836   1.7354  180.524   29.040  167.870   48.450  187.618   36.278   19.229   2.8375   20.443   1.9985 -1.213545 3.470713 
1 1 1   25   14    8 o   29.170   2.3084  383.974   46.514  398.088  108.055  380.763   51.533   29.222   4.1644   29.119   1.9931 0.1031036 4.616759 
1 1 1   25   14    9 o   46.343   1.9932  964.995   82.019   0.0000   0.0000  964.995   82.019  ?   ?    46.343   1.9932      ?      ? 
1 1 1   25   14   10 o   29.020   1.6941  377.239   43.654   0.0000   0.0000  377.239   43.654  ?   ?    29.020   1.6941      ?      ? 
1 1 1   25   14   11 o   22.335   2.4598  263.853   41.169  316.877   50.662  160.767   70.639   26.525   2.1510   18.144   4.4244 8.381845 4.919577 
1 1 1   25   14   12 o   27.473   2.6042  364.020   45.068  337.139  108.522  369.622   49.542   26.264   4.8314   28.681   1.9453 -2.417070 5.208345 
1 1 1   25   14   13 o   36.834   2.1391  588.526   52.764  671.796  130.516  572.258   57.689   37.962   3.8719   35.705   1.8196 2.256622 4.278181 
1 1 1   25   15    0 o   4.8965   2.2446  -6.1411   16.192 -11.9580   17.652   24.719   40.658   3.0024   2.0594   6.7907   3.9890 -0.000000 0.000000 
1 1 1   25   15    1 o   83.565   2.8709  3335.17  196.440  3512.66  240.220  2976.89  341.294   87.796   3.0814   79.334   4.8449 8.462128 5.741783 
1 1 1   25   15    2 o   30.130   1.2682  407.295   33.820  415.306   46.293  398.125   49.529   30.461   1.7115   29.800   1.8718 0.6603889 2.536332 
1 1 1   25   15    3 o   58.182   1.7255  1544.76   86.901  1611.42  112.585  1446.50  136.683   59.870   2.1178   56.494   2.7247 3.375847 3.450983 
1 1 1   25   15    4 o   23.103   1.4290  233.599   27.918  259.626   48.440  220.654   34.163   24.007   2.2724   22.199   1.7331 1.807768 2.857901 
1 1 1   25   15    5 o   30.740   1.6620  426.221   44.583  426.032   57.949  426.495   69.789   30.777   2.1205   30.703   2.5599 0.7369423E-01 3.324063 
1 1 1   25   15    6 o   36.176   1.7727  596.099   56.481  669.434   78.937  519.169   80.849   38.523   2.3077   33.829   2.6915 4.693970 3.545344 
1 1 1   25   15    7 o   20.995   1.6849  198.087   30.552  203.684   49.584  194.661   38.791   21.193   2.6349   20.798   2.1005 0.3948555 3.369716 
1 1 1   25   15    8 o   52.047   1.6327  1216.15   73.247  1249.77  119.489  1195.92   92.708   52.521   2.5622   51.572   2.0245 0.9491692 3.265459 
1 1 1   25   15    9 o   15.898   2.9764  118.761   40.473   0.0000   0.0000  118.761   40.473  ?   ?    15.898   2.9764      ?      ? 
1 1 1   25   15   10 o   39.178   2.1964  688.953   60.799  724.762  137.676  680.278   67.764   39.448   3.9305   38.907   1.9615 0.5407791 4.392765 
1 1 1   25   15   11 o   9.8253   2.6737   35.525   29.528 -37.8102   78.871   47.480   31.844   9.4662   4.3016   10.184   3.1767 -0.7181454 5.347464 
1 1 1   25   15   12 o   16.421   2.8949  103.427   29.622  173.041   88.806   94.711   31.422   18.603   5.1832   14.240   2.5801 4.362617 5.789862 
1 1 1   25   16    0 o   2.6620   1.4116 -33.1368   11.980 -31.9702   12.898 -40.4669   32.332   1.7894   1.3084   3.5347   2.5017 -0.000000 0.000000 
1 1 1   25   16    1 o   9.2118   2.2589   34.732   22.784   25.939   31.791   44.019   32.669   8.4890   3.1573   9.9346   3.2315 -1.445571 4.517864 
1 1 1   25   16    2 o   23.986   1.5606  262.570   32.262  274.488   41.524  244.417   51.245   24.728   1.8911   23.243   2.4830 1.485655 3.121158 
1 1 1   25   16    3 o   27.140   1.4440  329.919   34.728  354.591   51.077  308.707   47.360   28.078   2.0487   26.201   2.0357 1.877453 2.888081 
1 1 1   25   16    4 o   26.270   1.3542  309.806   30.938  310.275   48.959  309.494   39.917   26.256   2.1000   26.283   1.7104 -0.2700996E-01 2.708389 
1 1 1   25   16    5 o   46.241   2.4354  994.531   91.181  957.641  165.372  1010.64  109.295   45.267   4.1143   47.215   2.6070 -1.948051 4.870726 
1 1 1   25   16    6 o   19.907   2.7679  171.127   36.401  214.971   91.532  162.890   39.674   20.823   5.0111   18.991   2.3527 1.831806 5.535848 
1 1 1   25   16    7 o   27.236   1.6239  333.123   38.432  342.931   61.350  326.788   49.306   27.521   2.5106   26.951   2.0604 0.5698166 3.247772 
1 1 1   25   16    8 o   21.953   1.8421  209.535   34.158  248.291   60.068  191.012   41.525   23.334   2.8991   20.571   2.2734 2.762867 3.684141 
1 1 1   25   16    9 o   44.640   1.8846  888.475   65.277  941.466  130.116  870.652   75.460   45.267   3.2371   44.012   1.9309 1.255611 3.769285 
1 1 1   25   16   10 o   17.330   2.8528  134.886   28.291  150.721   91.140  133.197   29.761   17.450   5.3630   17.211   1.9474 0.2390652 5.705592 
1 1 1   25   17    0 f   45.369   2.1425  967.984   79.634  1030.90   98.761  851.050  134.638   47.814   2.3390   42.923   3.5904 -0.000000 0.000000 
1 1 1   25   17    1 o   8.2438   2.0836   25.464   20.000   11.492   29.056   38.043   27.571   7.2620   2.9274   9.2256   2.9657 -1.963620 4.167126 
1 1 1   25   17    2 o   23.869   1.8335  253.370   33.668  248.493   38.752  268.389   67.999   23.531   1.8547   24.208   3.1635 -0.6769619 3.667090 
1 1 1   25   17    3 o   29.044   2.4106  392.747   60.935  415.048   80.209  362.307   93.708   30.148   2.9962   27.940   3.7771 2.208042 4.821240 
1 1 1   25   17    4 o   14.041   2.1686   86.964   25.651  124.078   43.229   66.797   31.867   16.215   3.1158   11.868   3.0173 4.346236 4.337261 
1 1 1   25   17    5 o   16.167   2.0152  121.324   27.783  119.260   43.175  122.783   36.296   15.870   3.1748   16.464   2.4828 -0.5948353 4.030336 
1 1 1   25   17    6 o   9.8712   2.8144   25.828   27.247   25.903   78.828   25.818   29.037   11.466   4.7449   8.2768   3.0281 3.188987 5.628800 
1 1 1   25   17    7 o   43.755   1.8745  864.245   63.640  882.364  125.685  857.998   73.800   43.815   3.2306   43.694   1.9022 0.1201286 3.748972 
1 1 1   25   18    0 o   36.759   2.1290  622.778   67.213  632.285   87.900  609.394  104.297   37.229   2.6914   36.289   3.2995 -0.000000 0.000000 
1 1 1   25   18    1 o   22.927   1.5403  237.109   31.346  237.446   44.907  236.789   43.776   22.938   2.2048   22.915   2.1514 0.2287102E-01 3.080526 
1 1 1   25   18    2 o   36.748   1.7610  612.596   57.391  647.798   81.217  577.489   81.109   37.825   2.4181   35.672   2.5607 2.153667 3.522019 
1 1 1   25   18    3 o   16.652   2.7691  145.360   39.269  168.435   46.753   90.089   72.357   19.235   2.7374   14.069   4.8143 5.166444 5.538124 
1 1 1   26    0    0 o   57.584   3.5490  1496.58  179.884  1496.58  179.884   0.0000   0.0000   57.584   3.5490   57.584   3.5490 -0.000000 0.000000 
1 1 1   26    0    1 o   82.534   3.0080  3059.33  219.780  3059.33  219.780   0.0000   0.0000   82.534   3.0080   82.534   3.0080 -0.000000 0.000000 
1 1 1   26    0    2 o   15.583   2.9806  119.575   36.871  119.575   36.871   0.0000   0.0000   15.583   2.9806   15.583   2.9806 -0.000000 0.000000 
1 1 1   26    0    3 o   27.078   3.3904  343.472   78.057  343.472   78.057   0.0000   0.0000   27.078   3.3904   27.078   3.3904 -0.000000 0.000000 
1 1 1   26    0    4 o   12.674   4.9665   99.280   53.505   99.280   53.505   0.0000   0.0000   12.674   4.9665   12.674   4.9665 -0.000000 0.000000 
1 1 1   26    0    5 o   8.3097   4.1377   45.754   37.052   45.754   37.052   0.0000   0.0000   8.3097   4.1377   8.3097   4.1377 -0.000000 0.000000 
1 1 1   26    0    6 o   2.3771   1.6204  -6.2945   10.557  -6.2945   10.557   0.0000   0.0000   2.3771   1.6204   2.3771   1.6204 -0.000000 0.000000 
1 1 1   26    0    7 o   17.841   2.6625  151.272   39.411  151.272   39.411   0.0000   0.0000   17.841   2.6625   17.841   2.6625 -0.000000 0.000000 
1 1 1   26    0    8 o   43.842   3.3415  877.138  128.343  877.138  128.343   0.0000   0.0000   43.842   3.3415   43.842   3.3415 -0.000000 0.000000 
1 1 1   26    0    9 o   17.340   2.7595  144.107   39.265  144.107   39.265   0.0000   0.0000   17.340   2.7595   17.340   2.7595 -0.000000 0.000000 
1 1 1   26    0   10 f   27.180   3.1539  344.231   73.444  344.231   73.444   0.0000   0.0000   27.180   3.1539   27.180   3.1539 -0.000000 0.000000 
1 1 1   26    0   11 o   5.2296   3.2843   6.5090   31.833   6.5090   31.833   0.0000   0.0000   5.2296   3.2843   5.2296   3.2843 -0.000000 0.000000 
1 1 1   26    0   12 o   20.882   2.4465  202.816   43.734  202.816   43.734   0.0000   0.0000   20.882   2.4465   20.882   2.4465 -0.000000 0.000000 
1 1 1   26    0   13 o   32.969   2.2689  492.799   65.698  492.799   65.698   0.0000   0.0000   32.969   2.2689   32.969   2.2689 -0.000000 0.000000 
1 1 1   26    0   14 o   33.543   3.1557  519.333   92.079  519.333   92.079   0.0000   0.0000   33.543   3.1557   33.543   3.1557 -0.000000 0.000000 
1 1 1   26    0   15 o   4.0719   2.7095  -7.6473   26.342  -7.6473   26.342   0.0000   0.0000   4.0719   2.7095   4.0719   2.7095 -0.000000 0.000000 
1 1 1   26    0   16 o   3.1148   2.2256 -42.1142   27.906 -42.1142   27.906   0.0000   0.0000   3.1148   2.2256   3.1148   2.2256 -0.000000 0.000000 
1 1 1   26    0   17 o   54.636   2.5044  1346.47  120.918  1346.47  120.918   0.0000   0.0000   54.636   2.5044   54.636   2.5044 -0.000000 0.000000 
1 1 1   26    0   18 o   62.370   2.6405  1755.87  145.639  1755.87  145.639   0.0000   0.0000   62.370   2.6405   62.370   2.6405 -0.000000 0.000000 
1 1 1   26    1    0 o   8.3277   3.8264   45.288   30.991   45.288   30.991   0.0000   0.0000   8.3277   3.8264   8.3277   3.8264 -0.000000 0.000000 
1 1 1   26    1    1 o   38.285   1.5593  656.188   53.004  650.082   75.245  662.203   74.676   38.106   2.2238   38.465   2.1864 -0.3589554 3.118626 
1 1 1   26    1    2 o   20.219   1.4626  177.577   25.565  205.444   42.298  161.539   32.089   21.421   2.2238   19.016   1.9004 2.404924 2.925153 
1 1 1   26    1    3 o   27.471   1.5649  337.539   38.152  323.950   53.076  352.067   54.880   26.899   2.2222   28.043   2.2039 -1.144932 3.129787 
1 1 1   26    1    4 o   33.267   2.2403  501.047   65.845  561.508   93.578  441.757   92.668   35.291   2.9862   31.242   3.3404 4.048389 4.480619 
1 1 1   26    1    5 o   7.9482   2.2775   8.6576   22.889   26.938   43.376   1.6031   26.946   9.4383   3.6463   6.4581   2.7300 2.980258 4.555081 
1 1 1   26    1    6 o   17.922   2.2164  140.147   32.156  168.781   58.669  127.853   38.444   18.976   3.6140   16.868   2.5667 2.107517 4.432718 
1 1 1   26    1    7 o   35.576   1.8636  571.356   52.424  573.897   61.584  564.670   99.904   35.827   1.9359   35.326   3.1850 0.5008392 3.727149 
1 1 1   26    1    8 o   59.491   1.7685  1590.44   93.408  1590.20  133.145  1590.67  131.078   59.481   2.5209   59.501   2.4810 -0.2024841E-01 3.536989 
1 1 1   26    1    9 o   44.596   1.8588  903.219   71.353  860.919  114.543  930.042   91.211   43.655   2.9549   45.538   2.2558 -1.882359 3.717535 
1 1 1   26    1   10 o   87.683   3.2112  3564.66  249.778  3733.80  353.063  3395.19  353.416   89.859   4.4249   85.506   4.6548 4.353020 6.422396 
1 1 1   26    1   11 o   46.508   2.3204  988.134   95.191  1117.77  134.786  859.133  134.455   49.638   3.0581   43.378   3.4908 6.260231 4.640850 
1 1 1   26    1   12 o   23.840   1.4510  251.035   30.002  273.564   48.727  237.279   38.075   24.665   2.2249   23.015   1.8631 1.650297 2.901940 
1 1 1   26    1   13 o   12.213   2.3820   69.773   26.084   68.150   32.956   72.494   42.679   12.006   3.0772   12.421   3.6369 -0.4151001 4.764038 
1 1 1   26    1   14 o   13.485   2.3750   77.830   27.940  124.531   47.633   53.334   34.498   16.201   3.4186   10.769   3.2978 5.431869 4.750000 
1 1 1   26    1   15 o   15.885   1.6203  108.105   21.556  130.646   38.740   97.996   25.944   16.995   2.5672   14.774   1.9776 2.220398 3.240577 
1 1 1   26    1   16 o   46.801   1.6811  989.346   69.793  1047.23   99.482  933.239   97.941   48.166   2.3260   45.436   2.4276 2.730373 3.362134 
1 1 1   26    1   17 o   12.194   2.2994   70.414   25.353   66.348   35.088   74.856   36.672   11.840   3.2423   12.547   3.2615 -0.7072668 4.598895 
1 1 1   26    1   18 o   61.879   1.8661  1739.18  102.484  1802.65  145.162  1676.11  144.708   63.028   2.5938   60.730   2.6835 2.298504 3.732145 
1 1 1   26    2    0 o   6.2252   2.3251   23.212   11.977   23.212   11.977   0.0000   0.0000   6.2252   2.3251   6.2252   2.3251 -0.000000 0.000000 
1 1 1   26    2    1 o   54.221   1.6846  1317.23   81.084  1287.34  113.207  1348.72  116.190   53.590   2.3791   54.851   2.3856 -1.261147 3.369136 
1 1 1   26    2    2 o   31.516   1.8919  440.895   50.178  429.516   61.449  463.667   86.930   30.971   2.2344   32.061   3.0535 -1.089920 3.783746 
1 1 1   26    2    3 o   77.655   2.5193  2731.00  163.811  2721.04  200.723  2750.85  283.460   77.721   2.9085   77.588   4.1145 0.1330643 5.038676 
1 1 1   26    2    4 o   64.025   2.3000  1874.87  122.351  1916.59  149.819  1791.32  212.005   65.322   2.5830   62.728   3.8063 2.594486 4.599953 
1 1 1   26    2    5 o   37.110   1.8181  600.810   54.022  660.372  103.517  578.517   63.331   38.249   3.0479   35.971   1.9828 2.277954 3.636137 
1 1 1   26    2    6 o   20.545   2.0416  177.788   35.014  227.677   63.893  156.375   41.858   22.433   3.2076   18.657   2.5267 3.775192 4.083257 
1 1 1   26    2    7 f   20.390   2.6396  194.962   46.024  196.044   65.677  193.918   64.514   20.441   3.7569   20.339   3.7088 0.1015396 5.279194 
1 1 1   26    2    8 o   34.616   1.5600  537.221   47.932  523.930   67.993  550.352   67.582   34.185   2.2400   35.047   2.1717 -0.8616104 3.119915 
1 1 1   26    2    9 o   21.514   2.3615  207.225   44.776  235.387   68.597  186.318   59.105   22.762   3.3940   20.266   3.2846 2.496326 4.723085 
1 1 1   26    2   10 o   37.845   2.1835  649.077   73.360  634.760  103.691  663.425  103.804   37.419   3.1208   38.271   3.0546 -0.8521614 4.366905 
1 1 1   26    2   11 f   38.084   1.9625  672.969   61.984  604.508  105.884  708.661   76.453   36.438   3.2726   39.731   2.1671 -3.292679 3.925074 
1 1 1   26    2   12 o   57.334   2.1847  1501.29  104.702  1511.95  128.462  1480.18  180.709   57.882   2.4995   56.786   3.5839 1.095631 4.369394 
1 1 1   26    2   13 o   9.4738   1.9191   34.886   15.740   25.341   18.390   61.042   30.440   7.5706   2.4209   11.377   2.9783 -3.806570 3.838132 
1 1 1   26    2   14 o   51.470   1.7128  1195.20   78.273  1216.78  111.345  1174.11  110.056   51.932   2.4146   51.008   2.4299 0.9238892 3.425615 
1 1 1   26    2   15 o   21.637   1.9329  212.552   30.963  211.887   65.078  212.747   35.202   21.488   3.4107   21.787   1.8197 -0.2981701 3.865805 
1 1 1   26    2   16 o   40.312   1.6242  733.172   58.131  750.057   82.824  716.778   81.609   40.772   2.2877   39.852   2.3062 0.9199409 3.248415 
1 1 1   26    2   17 o   7.0016   1.7333   19.933   12.719   21.695   15.187   15.798   23.272   6.9772   2.1967   7.0260   2.6818 -0.4879475E-01 3.466627 
1 1 1   26    2   18 o   44.016   1.6689  876.746   65.169  844.886   92.862  907.662   91.478   43.207   2.4205   44.826   2.2983 -1.618320 3.337777 
1 1 1   26    3    0 o   12.208   3.6159   81.969   34.092   81.969   34.092   0.0000   0.0000   12.208   3.6159   12.208   3.6159 -0.000000 0.000000 
1 1 1   26    3    1 o   56.060   1.7402  1410.01   86.585  1463.96  122.864  1356.79  122.038   57.135   2.4218   54.986   2.4995 2.149010 3.480354 
1 1 1   26    3    2 o   44.819   2.0070  910.747   75.313  924.350   92.685  884.309  129.214   45.421   2.2981   44.216   3.2911 1.205132 4.014046 
1 1 1   26    3    3 o   37.877   1.7223  648.796   56.919  674.677   74.796  613.187   87.732   38.822   2.1698   36.932   2.6753 1.890041 3.444548 
1 1 1   26    3    4 o   41.349   1.4767  772.997   53.274  814.674   70.312  716.819   81.632   42.705   1.8542   39.993   2.2988 2.712376 2.953364 
1 1 1   26    3    5 o   29.876   1.3604  382.639   35.176  329.971   44.117  474.562   58.284   27.179   1.8280   32.573   2.0151 -5.393911 2.720765 
1 1 1   26    3    6 o   21.966   2.0001  208.078   36.281  193.347   43.248  243.080   66.662   20.761   2.3460   23.171   3.2401 -2.409708 4.000233 
1 1 1   26    3    7 o   8.9695   2.0235   32.100   17.578   23.639   21.559   48.880   30.359   7.6092   2.6268   10.330   3.0786 -2.720618 4.046940 
1 1 1   26    3    8 f   15.584   1.7355  111.117   23.076  113.468   30.295  107.868   35.616   15.914   2.1439   15.254   2.7297 0.6603756 3.470944 
1 1 1   26    3    9 o   10.399   2.0212   55.120   18.836   64.688   21.665   25.484   38.128   11.838   2.1399   8.9598   3.4296 2.877934 4.042466 
1 1 1   26    3   10 o   54.848   3.4624  1371.36  168.625   0.0000   0.0000  1371.36  168.625  ?   ?    54.848   3.4624      ?      ? 
1 1 1   26    3   11 o   63.401   2.2951  1841.62  121.393  1797.58  209.745  1863.81  148.859   62.545   3.7767   64.258   2.6089 -1.712429 4.590213 
1 1 1   26    3   12 o   34.747   1.8456  527.149   54.887  480.202   67.837  616.136   93.395   32.646   2.3402   36.848   2.8545 -4.201912 3.691112 
1 1 1   26    3   13 o   32.143   1.5749  465.625   44.895  442.892   63.835  487.874   63.151   31.352   2.2930   32.933   2.1596 -1.580923 3.149871 
1 1 1   26    3   14 o   42.849   1.6257  827.026   61.848  846.351   88.027  808.187   86.915   43.347   2.2870   42.352   2.3112 0.9950371 3.251478 
1 1 1   26    3   15 o   20.184   1.7250  184.088   30.911  182.227   44.005  185.901   43.431   20.080   2.4681   20.289   2.4107 -0.2096405 3.450087 
1 1 1   26    3   16 o   39.784   1.8240  707.595   56.656  737.962  111.484  697.022   65.784   40.163   3.1261   39.406   1.8801 0.7562485 3.647903 
1 1 1   26    3   17 o   29.459   1.5842  400.700   39.955  433.526   51.526  351.193   63.277   31.078   1.8671   27.840   2.5598 3.238951 3.168388 
1 1 1   26    3   18 o   44.342   2.1141  914.038   77.533  943.433   94.890  854.993  134.485   45.682   2.3393   43.002   3.5221 2.680077 4.228190 
1 1 1   26    4    0 o   12.082   2.6592   73.780   24.962   73.780   24.962   0.0000   0.0000   12.082   2.6592   12.082   2.6592 -0.000000 0.000000 
1 1 1   26    4    1 o   43.001   1.9344  809.168   70.333  761.545   85.996  905.375  122.229   41.216   2.3498   44.786   3.0736 -3.570507 3.868896 
1 1 1   26    4    2 o   23.198   2.0099  228.649   39.873  194.743   48.979  295.275   68.659   20.814   2.6501   25.582   3.0225 -4.767994 4.019793 
1 1 1   26    4    3 o   57.820   2.1563  1501.07  105.075  1483.49  129.328  1535.21  180.228   57.473   2.5342   58.168   3.4894 -0.6953163 4.312594 
1 1 1   26    4    4 o   34.653   1.3756  536.485   42.243  584.605   60.646  491.133   58.875   36.169   1.8883   33.138   2.0009 3.030605 2.751246 
1 1 1   26    4    5 o  114.347   3.2621  5884.04  315.977  5545.05  387.617  6555.49  545.529  110.141   3.9634  118.554   5.1822 -8.413437 6.524127 
1 1 1   26    4    6 o   25.795   2.0536  310.722   43.354  330.229   53.032  271.416   75.277   27.147   2.2001   24.444   3.4683 2.702971 4.107214 
1 1 1   26    4    7 o   73.693   2.0172  2450.74  131.923  2532.85  186.064  2367.72  187.074   74.958   2.7955   72.428   2.9089 2.530014 4.034389 
1 1 1   26    4    8 o   38.365   2.2769  666.569   77.448  678.074  113.064  656.399  106.304   38.658   3.2938   38.071   3.1446 0.5866089 4.553862 
1 1 1   26    4    9 o   42.066   2.3165  802.140   86.429  837.502  125.920  770.640  118.845   42.933   3.3031   41.199   3.2487 1.734032 4.632981 
1 1 1   26    4   10 o   16.338   1.9074  119.523   27.671   0.0000   0.0000  119.523   27.671  ?   ?    16.338   1.9074      ?      ? 
1 1 1   26    4   11 o   11.744   3.6818   63.096   42.715   0.0000   0.0000   63.096   42.715  ?   ?    11.744   3.6818      ?      ? 
1 1 1   26    4   12 o   44.112   1.4918  887.321   56.081  826.823   91.621  923.567   70.918   42.810   2.4103   45.414   1.7586 -2.604668 2.983653 
1 1 1   26    4   13 o   50.371   1.5840  1153.16   68.970  1091.64  109.270  1193.90   88.922   49.156   2.5034   51.585   1.9413 -2.428810 3.167971 
1 1 1   26    4   14 o   58.309   1.6338  1527.22   82.627  1555.34  132.290  1509.22  105.803   58.658   2.5399   57.961   2.0558 0.6977806 3.267597 
1 1 1   26    4   15 o   26.998   1.2681  329.575   29.951  308.479   45.619  345.559   39.708   26.207   1.9604   27.789   1.6092 -1.582779 2.536293 
1 1 1   26    4   16 o   11.595   2.7620   56.592   33.124   44.974   42.275   75.068   53.311   10.417   3.6731   12.773   4.1258 -2.355908 5.523972 
1 1 1   26    4   17 o   19.897   2.3875  185.738   38.663  187.349   47.496  182.572   66.568   20.318   2.6326   19.476   3.9836 0.8427963 4.774923 
1 1 1   26    4   18 o   10.634   2.1966   49.534   26.392   89.610   34.902  -3.9889   40.334   13.760   2.9455   7.5083   3.2594 6.251425 4.393170 
1 1 1   26    5    0 o   23.582   2.3244  255.193   47.588  255.193   47.588   0.0000   0.0000   23.582   2.3244   23.582   2.3244 -0.000000 0.000000 
1 1 1   26    5    1 o   16.746   2.4532  122.360   33.363  105.048   40.077  161.444   60.216   14.982   3.1142   18.509   3.7914 -3.526739 4.906438 
1 1 1   26    5    2 o   63.244   2.2798  1816.12  120.811  1829.43  148.537  1790.11  207.656   63.789   2.6224   62.699   3.7299 1.089706 4.559543 
1 1 1   26    5    3 o   12.487   1.8455   77.253   18.354   85.548   21.834   57.270   33.888   13.840   1.7767   11.134   3.2352 2.706762 3.690975 
1 1 1   26    5    4 f   54.455   1.7441  1331.93   84.228  1420.10  119.951  1246.17  118.299   56.249   2.4016   52.661   2.5299 3.588459 3.488297 
1 1 1   26    5    5 o   32.235   2.0003  478.784   53.926  501.994   66.940  435.873   91.019   33.462   2.2529   31.007   3.3059 2.454702 4.000557 
1 1 1   26    5    6 o   33.678   1.5962  507.869   47.692  526.180   69.190  491.294   65.830   34.252   2.2749   33.103   2.2396 1.149849 3.192357 
1 1 1   26    5    7 o   27.976   1.9898  365.170   46.287  392.520   57.613  315.375   77.737   29.591   2.1927   26.361   3.3211 3.229933 3.979631 
1 1 1   26    5    8 o   33.869   1.8982  500.387   54.592  463.572   66.922  573.617   94.384   32.127   2.3459   35.612   2.9849 -3.484203 3.796402 
1 1 1   26    5    9 o   44.179   1.5946  880.172   62.170  838.482   91.844  915.428   84.462   43.177   2.3956   45.181   2.1053 -2.003910 3.189228 
1 1 1   26    5   10 o   20.114   1.7819  181.031   31.824   0.0000   0.0000  181.031   31.824  ?   ?    20.114   1.7819      ?      ? 
1 1 1   26    5   11 o   47.703   1.9347  1020.54   81.947   0.0000   0.0000  1020.54   81.947  ?   ?    47.703   1.9347      ?      ? 
1 1 1   26    5   12 o   25.756   2.0240  323.356   34.363  268.049   79.903  335.906   38.063   24.101   3.7337   27.412   1.5638 -3.310675 4.047980 
1 1 1   26    5   13 o   35.103   1.7500  512.546   44.919  636.695  101.196  482.083   50.127   37.389   3.0481   32.817   1.7202 4.572094 3.500013 
1 1 1   26    5   14 o   6.6697   2.0423   8.5804   10.847 -13.3278   52.139   9.5715   11.089   8.2098   3.6303   5.1295   1.8721 3.080268 4.084589 
1 1 1   26    5   15 o   43.814   1.6853  868.325   65.471  818.853   92.900  917.142   92.283   42.549   2.4589   45.080   2.3054 -2.531532 3.370640 
1 1 1   26    5   16 o   32.602   1.5491  477.531   44.233  487.490   68.736  470.492   57.789   32.853   2.3563   32.350   2.0118 0.5031624 3.098285 
1 1 1   26    5   17 o   33.501   1.9244  488.754   54.255  578.620   96.153  446.778   65.715   35.565   3.0448   31.438   2.3541 4.126295 3.848729 
1 1 1   26    6    0 o  114.509   3.8570  5923.07  391.166  5923.07  391.166   0.0000   0.0000  114.509   3.8570  114.509   3.8570 -0.000000 0.000000 
1 1 1   26    6    1 o   9.3929   2.5114   30.526   27.672   37.776   32.860   12.847   51.314   9.5002   3.2444   9.2857   3.8343 0.2145119 5.022752 
1 1 1   26    6    2 o   23.868   1.5891  255.257   33.651  258.217   48.704  252.553   46.549   23.997   2.2857   23.740   2.2082 0.2567806 3.178178 
1 1 1   26    6    3 o   19.841   1.8206  179.183   31.664  152.834   46.003  202.906   43.649   18.414   2.8136   21.269   2.3113 -2.855133 3.641192 
1 1 1   26    6    4 o   19.025   2.3308  167.848   36.781  170.533   46.113  163.151   60.983   19.464   2.6681   18.587   3.8226 0.8766499 4.661668 
1 1 1   26    6    5 f   40.242   1.5507  718.315   55.089  797.923   83.592  657.196   73.245   42.186   2.2316   38.299   2.1538 3.887623 3.101416 
1 1 1   26    6    6 o   45.695   2.1921  993.268   81.753  1089.19  100.913  810.092  139.452   49.265   2.3069   42.126   3.7282 7.139603 4.384152 
1 1 1   26    6    7 f   68.403   2.4846  2180.06  140.487  2276.25  172.415  1990.03  242.338   71.044   2.7331   65.763   4.1501 5.281174 4.969219 
1 1 1   26    6    8 o   71.791   2.0115  2329.73  128.186  2408.30  182.415  2253.08  180.170   73.001   2.8142   70.582   2.8748 2.418686 4.022908 
1 1 1   26    6    9 o   62.071   1.6486  1731.45   89.299  1743.12  140.017  1723.45  115.940   62.173   2.5363   61.970   2.1070 0.2029343 3.297292 
1 1 1   26    6   10 o   67.981   2.4006  2116.88  136.640  2107.24  235.511  2121.76  167.762   67.521   3.9281   68.440   2.7606 -0.9189072 4.801148 
1 1 1   26    6   11 o   84.937   3.1314  3291.26  236.166   0.0000   0.0000  3291.26  236.166  ?   ?    84.937   3.1314      ?      ? 
1 1 1   26    6   12 o   41.990   1.4687  802.446   51.558  760.940   88.173  824.011   63.556   41.066   2.4181   42.915   1.6679 -1.849182 2.937490 
1 1 1   26    6   13 o   63.229   2.2477  1834.70  106.887  1806.86  218.717  1843.43  122.514   62.439   3.9450   64.019   2.1552 -1.580402 4.495308 
1 1 1   26    6   14 o   59.500   2.2117  1631.22   98.707  1593.03  202.262  1643.16  113.087   58.570   3.8892   60.430   2.1076 -1.859894 4.423494 
1 1 1   26    6   15 o   48.760   2.2923  1129.41   89.833  990.294  160.654  1192.70  108.357   46.137   3.9215   51.382   2.3750 -5.244518 4.584639 
1 1 1   26    6   16 o   30.607   2.0597  433.463   46.618  415.030   96.993  439.000   53.161   29.949   3.6472   31.264   1.9150 -1.314562 4.119407 
1 1 1   26    6   17 o   27.205   2.1680  328.937   47.643  363.564   89.861  315.397   56.191   28.010   3.6131   26.400   2.3970 1.609421 4.335929 
1 1 1   26    7    0 o   37.882   2.3263  647.623   77.575  647.623   77.575   0.0000   0.0000   37.882   2.3263   37.882   2.3263 -0.000000 0.000000 
1 1 1   26    7    1 o   68.256   2.4100  2132.53  137.364  2167.69  168.777  2063.54  236.414   69.365   2.7402   67.147   3.9652 2.218613 4.819899 
1 1 1   26    7    2 o   64.312   2.3149  1887.08  125.152  1913.80  154.689  1836.46  212.944   65.198   2.6720   63.427   3.7810 1.770973 4.629882 
1 1 1   26    7    3 o   56.621   2.2055  1461.26  104.624  1483.46  128.892  1418.39  179.137   57.440   2.5271   55.801   3.6154 1.639118 4.411046 
1 1 1   26    7    4 o   30.487   1.4932  415.414   40.123  408.636   53.387  424.212   60.821   30.218   1.9897   30.757   2.2270 -0.5396614 2.986412 
1 1 1   26    7    5 o   18.048   1.9161  145.659   30.582  163.896   45.522  130.658   41.287   19.071   2.6882   17.024   2.7313 2.047350 3.832242 
1 1 1   26    7    6 o   28.174   1.9801  385.625   42.228  416.520   49.590  304.117   80.547   30.519   1.8300   25.829   3.5121 4.690189 3.960227 
1 1 1   26    7    7 o   36.174   1.9107  590.266   55.860  589.670   66.481  591.694  103.020   36.267   2.0644   36.080   3.2157 0.1866264 3.821303 
1 1 1   26    7    8 o   30.563   1.5314  424.080   39.956  402.069   65.355  437.218   50.490   29.871   2.4640   31.254   1.8193 -1.383116 3.062876 
1 1 1   26    7    9 o   24.247   1.7598  265.026   37.841  284.224   54.421  247.055   52.654   25.104   2.4414   23.391   2.5351 1.713181 3.519596 
1 1 1   26    7   10 o   48.084   1.8922  1009.15   70.760  1127.28  142.373  970.400   81.544   49.670   3.2282   46.498   1.9750 3.171143 3.784396 
1 1 1   26    7   11 o   46.619   1.8490  927.743   67.588  1104.86  136.171  869.842   77.856   49.219   3.1157   44.019   1.9919 5.200737 3.698049 
1 1 1   26    7   12 f   38.810   1.9049  651.320   56.065  743.354  117.692  624.304   63.765   40.314   3.2878   37.306   1.9249 3.007542 3.809867 
1 1 1   26    7   13 f   9.1364   1.5101   39.018   14.453   2.3815   21.460   69.431   19.553   5.8250   2.4479   12.448   1.7690 -6.622777 3.020252 
1 1 1   26    7   14 o   5.7772   1.7089   6.6102   12.221   11.014   13.189 -20.1451   32.509   5.5437   2.0388   6.0107   2.7431 -0.4669795 3.417788 
1 1 1   26    7   15 o   39.773   1.4299  710.915   50.284  715.399   74.734  707.205   67.971   39.865   2.1113   39.681   1.9291 0.1838951 2.859882 
1 1 1   26    7   16 o   28.025   1.6886  356.236   41.894  333.470   60.196  377.621   58.341   27.129   2.4989   28.920   2.2719 -1.790628 3.377271 
1 1 1   26    7   17 o   18.004   2.5873  155.436   38.973  161.424   48.691  144.760   65.016   18.799   2.9170   17.209   4.2742 1.590282 5.174678 
1 1 1   26    8    0 o   10.519   2.9343   59.593   23.712   59.593   23.712   0.0000   0.0000   10.519   2.9343   10.519   2.9343 -0.000000 0.000000 
1 1 1   26    8    1 o   12.825   2.4465   63.625   22.064   57.383   23.887   99.909   57.589   11.084   2.4880   14.565   4.2132 -3.481405 4.892968 
1 1 1   26    8    2 o   19.408   1.7608  170.466   29.570  164.369   46.979  174.467   38.054   19.090   2.7715   19.727   2.1725 -0.6374416 3.521527 
1 1 1   26    8    3 o   11.124   2.4179   56.595   26.343   48.562   38.741   63.503   35.927   10.578   3.5228   11.671   3.3127 -1.093029 4.835764 
1 1 1   26    8    4 o   40.322   1.4843  728.745   53.136  745.233   75.490  712.554   74.805   40.777   2.0849   39.868   2.1131 0.9091682 2.968532 
1 1 1   26    8    5 o   51.000   1.7124  1178.76   76.936  1307.40  106.850  1040.26  110.870   53.962   2.2300   48.038   2.5992 5.923866 3.424732 
1 1 1   26    8    6 o   15.906   2.4654  121.369   34.060  137.322   44.349   98.430   53.180   17.416   2.8677   14.395   4.0110 3.021016 4.930743 
1 1 1   26    8    7 o   23.886   1.7201  255.736   36.383  277.003   53.914  237.953   49.301   24.791   2.4492   22.982   2.4159 1.809122 3.440257 
1 1 1   26    8    8 o   37.890   1.5603  661.344   50.344  584.860   81.039  709.411   64.244   35.984   2.5363   39.796   1.8181 -3.812397 3.120618 
1 1 1   26    8    9 o   55.547   1.8125  1394.98   89.391  1415.07  127.205  1375.39  125.646   55.943   2.5608   55.151   2.5657 0.7918625 3.625008 
1 1 1   26    8   10 f   27.606   1.9543  342.394   41.031  351.861   83.648  339.394   47.084   27.706   3.4001   27.506   1.9278 0.2005348 3.908621 
1 1 1   26    8   11 o   17.463   1.9861  142.831   28.772  131.218   46.697  149.938   36.529   16.677   3.2704   18.248   2.2544 -1.571255 3.972120 
1 1 1   26    8   12 o   9.1783   2.5265   23.810   24.430   33.813   56.153   21.474   27.132   10.544   4.1278   7.8123   2.9145 2.732076 5.053028 
1 1 1   26    8   13 o   27.481   1.5540  331.487   36.964  379.336   60.845  303.498   46.535   28.980   2.3645   25.982   2.0171 2.997791 3.107983 
1 1 1   26    8   14 o   8.2749   2.1973   20.846   18.703   34.023   40.403   17.253   21.099   9.5969   3.5613   6.9528   2.5749 2.644127 4.394627 
1 1 1   26    8   15 o   63.361   1.7470  1809.22   96.000  1855.98  153.959  1779.47  122.796   63.901   2.7134   62.820   2.2014 1.081196 3.494094 
1 1 1   26    8   16 o   31.449   2.1211  445.596   56.471  430.252   69.532  475.330   96.790   30.796   2.5428   32.101   3.3956 -1.305529 4.242163 
1 1 1   26    9    0 o   69.930   2.8331  2201.40  175.260  2201.40  175.260   0.0000   0.0000   69.930   2.8331   69.930   2.8331 -0.000000 0.000000 
1 1 1   26    9    1 o   66.877   1.9260  2019.64  114.351  1991.12  162.576  2047.57  160.870   66.396   2.7576   67.359   2.6897 -0.9624252 3.852085 
1 1 1   26    9    2 o   59.815   2.3134  1659.24  115.098  1725.24  141.850  1532.04  196.922   61.862   2.5824   57.768   3.8390 4.094429 4.626744 
1 1 1   26    9    3 o   10.180   2.3931   45.088   25.146   43.709   38.461   46.117   33.233   10.197   3.5091   10.162   3.2549 0.3436470E-01 4.786280 
1 1 1   26    9    4 o   61.726   1.8775  1719.75  102.861  1790.37  147.173  1652.32  143.820   62.973   2.6320   60.479   2.6781 2.494221 3.754982 
1 1 1   26    9    5 o   21.631   1.6797  217.564   31.189  258.979   42.109  167.233   46.422   24.034   1.9732   19.229   2.7189 4.805008 3.359431 
1 1 1   26    9    6 o   62.506   2.3264  1762.17  120.339  1847.70  214.918  1723.11  145.243   63.288   3.8244   61.723   2.6501 1.565269 4.652865 
1 1 1   26    9    7 o   35.180   1.4484  549.071   42.817  576.921   74.397  535.278   52.357   35.777   2.3419   34.583   1.7050 1.193310 2.896812 
1 1 1   26    9    8 o   33.947   1.6950  521.357   50.945  486.442   73.003  554.503   71.129   32.811   2.5058   35.083   2.2833 -2.272232 3.390025 
1 1 1   26    9    9 o   30.654   1.9277  421.495   45.043  434.352   91.598  417.395   51.730   30.800   3.3492   30.507   1.9097 0.2933483 3.855418 
1 1 1   26    9   10 o   41.601   1.7992  775.344   66.463   0.0000   0.0000  775.344   66.463  ?   ?    41.601   1.7992      ?      ? 
1 1 1   26    9   11 o   39.632   1.5467  708.693   52.727  701.004   85.665  713.383   66.902   39.389   2.4493   39.876   1.8895 -0.4870110 3.093457 
1 1 1   26    9   12 o   14.668   2.4013  125.140   19.956   54.326   68.233  131.763   20.868   12.158   4.6036   17.178   1.3682 -5.020051 4.802656 
1 1 1   26    9   13 o   16.122   1.8785  112.348   25.559   89.285   31.829  154.219   42.886   13.802   2.6938   18.442   2.6189 -4.640009 3.757046 
1 1 1   26    9   14 f   26.187   1.7674  310.004   40.967  317.197   60.668  303.975   55.542   26.448   2.5833   25.926   2.4127 0.5224895 3.534743 
1 1 1   26    9   15 o   75.155   1.9413  2583.93  125.897  2513.83  201.782  2628.61  161.100   74.086   3.0673   76.224   2.3802 -2.138222 3.882514 
1 1 1   26   10    0 f   28.086   2.5286  372.803   60.056  358.880   86.615  385.694   83.343   27.478   3.7472   28.695   3.3962 -0.000000 0.000000 
1 1 1   26   10    1 o   33.641   1.7139  509.505   51.118  471.201   71.099  550.494   73.548   32.323   2.4772   34.960   2.3693 -2.637180 3.427858 
1 1 1   26   10    2 o   6.8624   1.9067   15.635   13.986   20.554   14.842 -23.3204   41.766   6.8271   2.1740   6.8978   3.1329 -0.7071495E-01 3.813301 
1 1 1   26   10    3 o   45.436   1.7195  931.215   69.351  923.014   99.055  939.100   97.128   45.230   2.4664   45.643   2.3966 -0.4128265 3.439001 
1 1 1   26   10    4 o   15.089   2.1059  109.460   26.173   92.884   44.226  118.395   32.470   13.961   3.5573   16.218   2.2548 -2.256558 4.211745 
1 1 1   26   10    5 o   50.710   1.7583  1160.99   79.086  1236.94  113.059  1088.23  110.668   52.352   2.4321   49.068   2.5400 3.283855 3.516654 
1 1 1   26   10    6 o   45.631   1.6531  942.290   66.687  991.857   91.808  886.926   97.027   46.945   2.2024   44.316   2.4657 2.628490 3.306136 
1 1 1   26   10    7 o   15.972   2.2939  120.674   31.358  117.695   45.867  123.289   42.969   15.749   3.3810   16.195   3.1010 -0.4459820 4.587729 
1 1 1   26   10    8 o   57.555   1.6296  1460.68   81.538  1645.59  132.166  1347.05  103.604   60.373   2.4654   54.738   2.1316 5.635048 3.259154 
1 1 1   26   10    9 o   61.592   2.2504  1772.54  104.273  1654.37  210.221  1811.10  120.086   59.722   3.9642   63.461   2.1311 -3.738182 4.500708 
1 1 1   26   10   10 o   19.323   2.1741  158.507   26.637  196.184   68.839  151.872   28.887   20.236   3.9729   18.409   1.7672 1.826799 4.348229 
1 1 1   26   10   11 o   42.214   1.5339  804.121   54.568  798.354   92.939  807.155   67.411   42.001   2.4920   42.427   1.7894 -0.4262123 3.067889 
1 1 1   26   10   12 o   63.111   1.7715  1807.17   96.521  1783.84  155.198  1821.89  123.257   62.633   2.7906   63.590   2.1829 -0.9570580 3.542993 
1 1 1   26   10   13 o   37.470   2.1346  631.302   64.433  666.285  120.822  617.399   76.167   37.967   3.5839   36.974   2.3200 0.9927673 4.269292 
1 1 1   26   10   14 o   11.227   2.1608   59.472   19.399   53.640   42.883   60.972   21.752   11.018   3.7066   11.437   2.2219 -0.4195881 4.321525 
1 1 1   26   11    0 o   7.1507   3.0095   32.378   19.247   0.0000   0.0000   32.378   19.247   7.1507   3.0095   7.1507   3.0095 -0.000000 0.000000 
1 1 1   26   11    1 o   36.474   2.0474  576.470   62.215  686.757  112.712  528.143   74.611   38.748   3.2759   34.201   2.4569 4.547569 4.094861 
1 1 1   26   11    2 o   13.534   1.7751   81.023   19.873   94.894   34.637   74.217   24.263   14.220   2.8426   12.847   2.1269 1.372381 3.550213 
1 1 1   26   11    3 o   25.830   1.3880  299.420   31.833  301.800   45.288  297.097   44.754   25.931   1.9669   25.729   1.9589 0.2017097 2.775954 
1 1 1   26   11    4 o   39.993   1.5367  711.872   53.184  753.354   86.429  686.594   67.470   40.868   2.3817   39.118   1.9424 1.749725 3.073392 
1 1 1   26   11    5 o   7.7123   2.2087   6.4549   23.758   28.874   37.633  -8.4008   30.634   9.1049   3.4255   6.3197   2.7892 2.785271 4.417424 
1 1 1   26   11    6 o   27.235   1.7641  336.423   42.459  315.619   61.850  354.965   58.391   26.408   2.6376   28.062   2.3434 -1.653971 3.528245 
1 1 1   26   11    7 o   34.218   1.7244  528.018   52.327  566.543   75.254  491.956   72.810   35.436   2.3916   33.000   2.4848 2.435814 3.448777 
1 1 1   26   11    8 o   37.551   1.4487  636.690   47.841  610.967   71.983  657.043   64.029   36.834   2.2009   38.269   1.8843 -1.435883 2.897312 
1 1 1   26   11    9 o   29.892   1.9249  386.297   44.018  445.196   91.392  368.507   50.228   31.146   3.3046   28.638   1.9752 2.508013 3.849891 
1 1 1   26   11   10 o   54.641   1.8071  1352.38   87.505  1354.74  127.845  1350.30  120.025   54.652   2.6345   54.630   2.4743 0.2154922E-01 3.614236 
1 1 1   26   11   11 o   26.955   1.6075  318.409   37.375  366.843   62.185  291.018   46.764   28.477   2.4593   25.433   2.0708 3.044428 3.215000 
1 1 1   26   11   12 o   52.814   1.6248  1235.30   74.567  1375.16  120.823  1149.26   94.767   55.113   2.4689   50.515   2.1128 4.598766 3.249528 
1 1 1   26   11   13 o   10.398   2.2303   44.225   22.423   27.348   28.060   74.044   37.299   8.3307   2.9866   12.465   3.3131 -4.134474 4.460545 
1 1 1   26   12    0 o   43.080   3.4769  853.409  131.007  853.409  131.007   0.0000   0.0000   43.080   3.4769   43.080   3.4769 -0.000000 0.000000 
1 1 1   26   12    1 o   34.930   1.2277  546.184   38.067  547.903   54.470  544.543   53.222   34.980   1.7537   34.879   1.7185 0.1015663 2.455300 
1 1 1   26   12    2 o   55.451   1.7761  1389.27   87.442  1404.82  123.344  1373.55  123.981   55.771   2.4907   55.131   2.5326 0.6402130 3.552173 
1 1 1   26   12    3 o   45.561   1.9790  923.013   74.054  991.906  134.980  893.347   88.574   46.577   3.2637   44.545   2.2393 2.031639 3.958095 
1 1 1   26   12    4 o   20.016   2.3667  166.350   38.515  242.618   72.763  136.663   45.396   22.966   3.5681   17.067   3.1102 5.899494 4.733371 
1 1 1   26   12    5 o   48.029   2.2783  1068.57   89.230  1018.57  159.602  1091.30  107.621   46.911   3.8316   49.148   2.4661 -2.236465 4.556583 
1 1 1   26   12    6 o   31.478   2.1710  447.170   55.490  465.331  102.321  439.603   66.046   31.753   3.6290   31.202   2.3839 0.5514412 4.341938 
1 1 1   26   12    7 o   26.774   1.4917  313.897   30.814  340.506   62.394  305.314   35.437   27.417   2.5629   26.130   1.5273 1.287504 2.983464 
1 1 1   26   12    8 o   10.685   2.3582   50.367   17.931   36.440   58.963   51.786   18.823   10.820   4.2314   10.551   2.0831 0.2690325 4.716342 
1 1 1   26   12    9 o   31.685   1.8152  424.171   38.648  503.813   96.294  408.879   42.195   33.139   3.2725   30.231   1.5719 2.907576 3.630421 
1 1 1   26   12   10 o   38.292   1.5155  640.401   49.084  725.955   85.431  598.244   59.970   40.072   2.4010   36.511   1.8498 3.561844 3.030917 
1 1 1   26   12   11 o   20.745   1.5140  194.395   27.788  199.933   38.061  188.073   40.664   21.078   2.0336   20.413   2.2434 0.6644707 3.027952 
1 1 1   26   12   12 o   26.452   1.5594  319.383   34.083  326.070   41.508  305.543   59.714   26.964   1.7337   25.940   2.5925 1.023403 3.118749 
1 1 1   26   13    0 o   92.062   2.8391  3793.60  221.386  3603.60  273.312  4156.12  377.525   89.099   3.4665   95.024   4.4973 -0.000000 0.000000 
1 1 1   26   13    1 o   14.085   2.0469  104.802   22.584  121.296   26.705   63.394   42.313   16.446   1.8287   11.723   3.6627 4.723011 4.093813 
1 1 1   26   13    2 o   52.819   1.5820  1262.18   73.555  1297.75   98.644  1217.63  110.390   53.718   2.0681   51.920   2.3945 1.797737 3.163916 
1 1 1   26   13    3 o   13.074   2.2877   80.538   26.270   74.229   34.969   88.711   39.802   12.503   3.1510   13.644   3.3174 -1.141130 4.575380 
1 1 1   26   13    4 o   19.263   1.2853  166.325   21.881  165.345   29.509  167.522   32.613   19.209   1.7300   19.317   1.9014 -0.1076450 2.570629 
1 1 1   26   13    5 f   58.551   2.3293  1523.90  113.286  1716.14  204.071  1438.28  136.199   60.834   3.7779   56.269   2.7260 4.564655 4.658696 
1 1 1   26   13    6 o   51.553   2.3443  1222.76   98.138  1213.29  178.631  1226.85  117.450   51.058   3.9401   52.047   2.5414 -0.9893341 4.688608 
1 1 1   26   13    7 o   19.504   2.8695  214.665   37.499  124.884   89.891  233.580   41.260   16.219   5.3645   22.790   2.0389 -6.571218 5.738912 
1 1 1   26   13    8 o   29.896   2.0147  401.925   53.483   0.0000   0.0000  401.925   53.483  ?   ?    29.896   2.0147      ?      ? 
1 1 1   26   13    9 o   53.747   2.2787  1329.41   89.194  1319.18  190.999  1332.26  100.868   53.102   4.0507   54.393   2.0885 -1.290092 4.557414 
1 1 1   26   13   10 o   28.658   2.2920  363.233   45.012  400.703  107.154  355.204   49.600   29.216   4.1305   28.099   1.9879 1.116693 4.583986 
1 1 1   26   14    0 o   15.423   2.7235  111.365   28.547   98.105   32.626  154.671   58.961   13.922   3.0092   16.924   4.5403 -0.000000 0.000000 
1 1 1   26   14    1 o   42.656   1.4154  818.201   53.584  803.543   76.494  832.323   75.084   42.271   2.0380   43.041   1.9646 -0.7697296 2.830761 
1 1 1   26   14    2 o   24.172   1.5958  263.230   33.281  264.782   53.875  262.272   42.323   24.186   2.5087   24.159   1.9729 0.2626991E-01 3.191503 
1 1 1   26   14    3 o   10.955   1.9550   63.104   18.701   74.497   21.496   27.635   37.926   12.883   1.8791   9.0280   3.4289 3.854911 3.910065 
1 1 1   26   14    4 o   63.701   1.7975  1838.49   99.402  1840.27  127.930  1835.79  157.908   63.874   2.2556   63.528   2.7993 0.3465919 3.594995 
1 1 1   26   14    5 o   38.202   1.6060  666.354   53.095  697.793   68.845  620.209   83.407   39.404   1.9677   37.000   2.5387 2.403793 3.211978 
1 1 1   26   14    6 o   58.157   1.7305  1521.94   86.799  1567.65  141.432  1494.32  109.937   58.727   2.7122   57.587   2.1500 1.140766 3.460995 
1 1 1   26   14    7 o   45.887   1.7097  923.246   63.970  1028.65  119.090  880.498   75.841   47.512   2.8229   44.261   1.9297 3.250229 3.419416 
1 1 1   26   14    8 o   7.8599   1.7786   31.392   10.351 -79.3964   58.198   35.011   10.518   6.8663   3.2959   8.8535   1.3380 -1.987180 3.557140 
1 1 1   26   15    0 o   18.039   2.6153  163.466   31.483  163.309   36.392  163.933   62.765   18.701   2.2823   17.377   4.7063 -0.000000 0.000000 
1 1 1   26   15    1 o   53.853   1.4995  1306.57   71.705  1309.16  101.546  1303.99  101.267   53.906   2.1215   53.801   2.1198 0.1057739 2.999038 
1 1 1   26   15    2 o   18.174   1.7156  148.959   27.627  162.712   40.340  136.809   37.915   18.966   2.3954   17.382   2.4565 1.583345 3.431125 
1 1 1   26   15    3 o   30.987   2.0481  416.089   53.134  376.176   63.922  505.323   95.578   28.811   2.4986   33.162   3.2459 -4.350708 4.096210 
1 1 1   26   15    4 o   26.863   2.1411  336.191   43.649  342.237   50.421  318.108   87.197   27.569   2.0597   26.157   3.7542 1.411800 4.282137 
1 1 1   26   15    5 o   39.342   1.4170  696.120   49.469  730.566   70.776  663.217   69.172   40.300   1.9779   38.384   2.0295 1.915707 2.833902 
1 1 1   26   15    6 o   6.1983   1.7962  -8.6995   15.120 -21.3582   17.557   27.652   29.752   3.9316   1.8657   8.4651   3.0699 -4.533460 3.592381 
1 1 1   27    0    1 o   31.302   2.2741  444.396   62.441  444.396   62.441   0.0000   0.0000   31.302   2.2741   31.302   2.2741 -0.000000 0.000000 
1 1 1   27    0    2 o   31.263   2.2750  443.348   62.385  443.348   62.385   0.0000   0.0000   31.263   2.2750   31.263   2.2750 -0.000000 0.000000 
1 1 1   27    0    3 o   26.135   2.3397  312.393   53.294  312.393   53.294   0.0000   0.0000   26.135   2.3397   26.135   2.3397 -0.000000 0.000000 
1 1 1   27    0    4 o   78.210   2.9360  2755.96  203.241  2755.96  203.241   0.0000   0.0000   78.210   2.9360   78.210   2.9360 -0.000000 0.000000 
1 1 1   27    0    5 o   70.601   2.7685  2244.93  172.952  2244.93  172.952   0.0000   0.0000   70.601   2.7685   70.601   2.7685 -0.000000 0.000000 
1 1 1   27    0    6 o   8.8873   4.7217   52.267   50.287   52.267   50.287   0.0000   0.0000   8.8873   4.7217   8.8873   4.7217 -0.000000 0.000000 
1 1 1   27    0    9 o   38.368   3.3601  678.381  112.452  678.381  112.452   0.0000   0.0000   38.368   3.3601   38.368   3.3601 -0.000000 0.000000 
1 1 1   27    0   10 o   19.183   1.9651  169.307   32.668  169.307   32.668   0.0000   0.0000   19.183   1.9651   19.183   1.9651 -0.000000 0.000000 
1 1 1   27    0   11 o   15.234   3.1554  116.533   37.663  116.533   37.663   0.0000   0.0000   15.234   3.1554   15.234   3.1554 -0.000000 0.000000 
1 1 1   27    0   12 o   8.3538   3.9570   46.385   33.314   46.385   33.314   0.0000   0.0000   8.3538   3.9570   8.3538   3.9570 -0.000000 0.000000 
1 1 1   27    0   13 o   3.1397   2.2222 -32.0708   25.510 -32.0708   25.510   0.0000   0.0000   3.1397   2.2222   3.1397   2.2222 -0.000000 0.000000 
1 1 1   27    0   14 o   3.9725   2.6800 -12.1754   27.419 -12.1754   27.419   0.0000   0.0000   3.9725   2.6800   3.9725   2.6800 -0.000000 0.000000 
1 1 1   27    0   15 o   11.150   4.5867   79.213   44.928   79.213   44.928   0.0000   0.0000   11.150   4.5867   11.150   4.5867 -0.000000 0.000000 
1 1 1   27    1    0 o   1.4919   1.1007 -34.0284   10.826 -34.0284   10.826   0.0000   0.0000   1.4919   1.1007   1.4919   1.1007 -0.000000 0.000000 
1 1 1   27    1    1 o   8.6555   2.3685   23.236   25.395   10.958   43.793   29.457   31.172   8.5725   3.5412   8.7385   3.1463 -0.1660728 4.736998 
1 1 1   27    1    2 f   46.773   1.6502  983.962   68.521  961.096   96.987  1006.75   96.821   46.223   2.3630   47.323   2.3041 -1.100254 3.300467 
1 1 1   27    1    3 o   26.694   1.6205  321.016   38.278  352.082   54.213  290.132   54.053   28.000   2.1805   25.388   2.3978 2.612629 3.241004 
1 1 1   27    1    4 o   37.275   1.5824  624.804   52.356  610.426   74.437  638.882   73.655   36.843   2.2754   37.708   2.1998 -0.8646660 3.164888 
1 1 1   27    1    5 o   26.533   1.4084  322.067   30.709  298.681   53.928  333.290   37.358   25.752   2.3584   27.315   1.5403 -1.563070 2.816854 
1 1 1   27    1    6 o   41.296   2.2635  767.646   82.997  767.646   82.997   0.0000   0.0000   41.296   2.2635  ?   ?       ?      ? 
1 1 1   27    1    8 o   55.307   3.5565  1406.59  174.660   0.0000   0.0000  1406.59  174.660  ?   ?    55.307   3.5565      ?      ? 
1 1 1   27    1    9 o   40.391   1.9532  720.482   66.154  798.248  116.681  683.642   80.310   41.832   3.1413   38.950   2.3221 2.882580 3.906356 
1 1 1   27    1   10 o   54.017   2.2393  1363.85   99.137  1244.08  173.594  1421.82  120.768   51.906   3.7665   56.127   2.4232 -4.221264 4.478650 
1 1 1   27    1   11 o   9.6094   2.3853   31.049   18.270   51.450   52.194   28.200   19.504   11.288   4.0704   7.9307   2.4881 3.357433 4.770586 
1 1 1   27    1   12 o   33.729   1.6035  513.182   48.018  512.912   68.422  513.443   67.404   33.716   2.2855   33.742   2.2497 -0.2581024E-01 3.206949 
1 1 1   27    1   13 o   15.171   2.0851  107.557   27.347  139.010   39.384   78.272   38.001   17.521   2.5315   12.822   3.3138 4.698551 4.170103 
1 1 1   27    1   14 o   66.851   2.3952  2066.42  133.950  2085.48  164.681  2029.16  230.265   67.722   2.7386   65.979   3.9304 1.742348 4.790392 
1 1 1   27    1   15 o   19.772   2.0686  181.519   29.653  180.124   61.072  181.950   33.920   19.422   3.6759   20.122   1.8984 -0.7001953 4.137201 
1 1 1   27    2    0 o   9.7347   2.2995   48.676   17.261   48.676   17.261   0.0000   0.0000   9.7347   2.2995   9.7347   2.2995 -0.000000 0.000000 
1 1 1   27    2    1 f   24.375   1.9383  257.884   39.267  298.793   71.136  239.957   47.091   25.646   3.1238   23.104   2.2955 2.542374 3.876511 
1 1 1   27    2    2 f   14.179   1.7591   86.316   20.304   76.460   24.290  109.175   36.991   13.054   2.0955   15.305   2.8262 -2.250200 3.518277 
1 1 1   27    2    3 o   72.903   2.0067  2407.45  129.839  2349.72  184.781  2463.75  182.481   72.013   2.8898   73.793   2.7850 -1.779640 4.013308 
1 1 1   27    2    4 o   14.070   1.7496   86.869   20.214   79.337   24.499  102.935   35.779   13.295   2.0752   14.845   2.8174 -1.549682 3.499174 
1 1 1   27    2    5 o   49.727   2.0675  1116.77   86.202  1104.70  105.586  1140.89  149.277   49.505   2.4020   49.948   3.3658 -0.4432030 4.134987 
1 1 1   27    2    6 o   22.349   2.4062  225.290   47.750  225.290   47.750   0.0000   0.0000   22.349   2.4062  ?   ?       ?      ? 
1 1 1   27    2    7 o   10.660   3.6075   49.257   40.623   49.257   40.623   0.0000   0.0000   10.660   3.6075  ?   ?       ?      ? 
1 1 1   27    2    8 o   25.940   2.2494  302.999   51.812   0.0000   0.0000  302.999   51.812  ?   ?    25.940   2.2494      ?      ? 
1 1 1   27    2    9 f   15.988   1.9672  118.996   26.976   98.621   38.533  138.581   37.778   14.451   3.0961   17.524   2.4278 -3.072990 3.934484 
1 1 1   27    2   10 o   15.764   2.5204  113.412   31.542  129.725   60.552  107.338   36.951   16.386   4.1556   15.141   2.8531 1.245196 5.040734 
1 1 1   27    2   11 o   41.256   1.9406  748.175   64.667  833.318  122.313  715.141   76.186   42.655   3.2293   39.856   2.1528 2.799667 3.881126 
1 1 1   27    2   12 f   29.439   1.9956  386.361   48.646  416.603   87.390  372.783   58.557   30.135   3.2659   28.742   2.2945 1.393682 3.991290 
1 1 1   27    2   13 o   33.590   1.8815  516.127   50.628  521.863   60.103  502.112   93.946   34.075   1.9864   33.105   3.1959 0.9698792 3.762951 
1 1 1   27    2   14 o   21.922   1.5074  212.023   28.725  196.013   36.499  238.076   46.560   20.881   1.9686   22.963   2.2835 -2.082193 3.014900 
1 1 1   27    2   15 o   36.659   1.6396  608.931   53.145  544.649   75.042  673.615   75.276   34.679   2.4370   38.639   2.1941 -3.959930 3.279165 
1 1 1   27    3    0 f   7.0170   3.7738   31.756   32.494   31.756   32.494   0.0000   0.0000   7.0170   3.7738   7.0170   3.7738 -0.000000 0.000000 
1 1 1   27    3    1 o   51.053   1.6985  1173.57   76.999  1174.17  108.970  1172.97  108.817   51.066   2.4032   51.041   2.4010 0.2537918E-01 3.397094 
1 1 1   27    3    2 o   17.884   2.6030  144.399   41.336   0.0000   0.0000  144.399   41.336  ?   ?    17.884   2.6030      ?      ? 
1 1 1   27    3    3 o   22.885   1.5297  239.611   29.465  220.979   49.307  249.961   36.749   22.134   2.5088   23.636   1.7510 -1.502277 3.059448 
1 1 1   27    3    4 o   16.814   2.0231  133.313   28.817  107.568   42.598  155.037   39.129   15.078   3.2753   18.550   2.3756 -3.471589 4.046142 
1 1 1   27    3    5 o   43.800   2.1377  862.314   83.138  862.314   83.138   0.0000   0.0000   43.800   2.1377  ?   ?       ?      ? 
1 1 1   27    3    6 o   84.217   3.1921  3238.56  238.709  3238.56  238.709   0.0000   0.0000   84.217   3.1921  ?   ?       ?      ? 
1 1 1   27    3    7 o   58.287   2.5695  1564.78  132.976  1542.27  188.195  1587.23  187.917   57.851   3.6636   58.723   3.6039 -0.8718719 5.139070 
1 1 1   27    3    8 o   61.835   2.5637  1728.69  140.760   0.0000   0.0000  1728.69  140.760  ?   ?    61.835   2.5637      ?      ? 
1 1 1   27    3    9 o   8.7471   1.7895   19.478   15.280   1.3210   17.795   70.458   29.817   5.2661   2.2219   12.228   2.8057 -6.961921 3.578959 
1 1 1   27    3   10 o   10.182   1.9759   46.545   17.058   44.153   20.096   52.709   32.262   9.7043   2.3559   10.660   3.1729 -0.9556618 3.951865 
1 1 1   27    3   11 o   42.099   1.4823  797.700   55.378  830.241   78.466  765.406   78.168   42.965   2.0567   41.233   2.1350 1.732265 2.964535 
1 1 1   27    3   12 o   8.9747   1.9546   22.139   18.797  -1.9679   22.993   70.710   32.637   5.7374   2.4758   12.212   3.0254 -6.474708 3.909287 
1 1 1   27    3   13 o   35.087   2.2370  563.864   69.681  559.166   99.244  568.432   97.859   34.931   3.1997   35.244   3.1271 -0.3129425 4.474017 
1 1 1   27    3   14 f   7.9864   2.0830   24.956   15.120  -2.0216   46.865   28.090   15.975   8.1825   3.5327   7.7903   2.2082 0.3921223 4.166081 
1 1 1   27    3   15 o   14.772   2.4967  114.164   31.808   65.717   58.904  134.106   37.792   12.341   4.3373   17.202   2.4741 -4.861625 4.993334 
1 1 1   27    4    0 o   38.127   2.3088  656.775   77.506  656.775   77.506   0.0000   0.0000   38.127   2.3088   38.127   2.3088 -0.000000 0.000000 
1 1 1   27    4    1 o   63.368   1.8565  1815.46  104.378  1891.22  147.261  1738.97  147.967   64.724   2.5624   62.012   2.6872 2.711327 3.713049 
1 1 1   27    4    2 o   34.993   1.9327  536.526   56.828  609.050  100.312  502.249   68.962   36.586   3.0878   33.399   2.3253 3.186264 3.865477 
1 1 1   27    4    3 o   53.952   2.0964  1304.49   93.878  1373.99  167.004  1272.38  113.509   54.778   3.4335   53.126   2.4062 1.651436 4.192709 
1 1 1   27    4    4 o   50.595   2.3062  1152.98  103.608  1152.98  103.608   0.0000   0.0000   50.595   2.3062  ?   ?       ?      ? 
1 1 1   27    4    5 o   12.908   3.3731   79.095   39.090   79.095   39.090   0.0000   0.0000   12.908   3.3731  ?   ?       ?      ? 
1 1 1   27    4    6 o   27.082   2.3936  330.905   57.560  330.905   57.560   0.0000   0.0000   27.082   2.3936  ?   ?       ?      ? 
1 1 1   27    4    7 o   35.320   1.9491  556.419   57.470  593.055  101.417  539.091   69.750   36.044   3.1688   34.597   2.2705 1.447529 3.898253 
1 1 1   27    4    8 o   16.621   1.4423  120.388   20.943  154.894   32.808   96.658   27.207   18.576   1.9890   14.666   2.0892 3.910143 2.884567 
1 1 1   27    4    9 o   55.366   2.1872  1382.19  100.638  1443.19  178.164  1353.60  121.959   56.003   3.5828   54.729   2.5096 1.273907 4.374322 
1 1 1   27    4   10 o   19.260   1.8275  168.380   31.175  177.392   43.451  158.818   44.755   19.809   2.4704   18.711   2.6938 1.097399 3.655006 
1 1 1   27    4   11 o   12.031   1.9316   64.242   18.682   78.613   35.079   58.552   22.072   12.866   3.1059   11.195   2.2974 1.670835 3.863202 
1 1 1   27    4   12 o   44.433   2.0188  893.324   75.693  881.312   93.292  916.464  129.487   44.167   2.3788   44.700   3.2624 -0.5328941 4.037571 
1 1 1   27    4   13 o   22.828   1.6781  235.683   33.987  225.845   48.216  245.399   47.915   22.344   2.4302   23.312   2.3148 -0.9672356 3.356176 
1 1 1   27    4   14 o   46.810   1.9963  960.270   76.308  1098.43  142.388  904.604   90.383   48.867   3.2815   44.753   2.2745 4.114220 3.992642 
1 1 1   27    5    0 o   44.649   2.0281  895.396   80.028  895.396   80.028   0.0000   0.0000   44.649   2.0281   44.649   2.0281 -0.000000 0.000000 
1 1 1   27    5    1 o   55.969   1.7708  1415.43   87.929  1361.68  125.045  1467.99  123.667   54.894   2.5654   57.043   2.4415 -2.149693 3.541539 
1 1 1   27    5    2 o   58.772   1.8173  1561.93   94.794  1512.98  134.453  1610.30  133.668   57.837   2.6181   59.708   2.5212 -1.870975 3.634658 
1 1 1   27    5    3 o   15.635   1.9691  109.692   27.336  109.692   27.336   0.0000   0.0000   15.635   1.9691  ?   ?       ?      ? 
1 1 1   27    5    4 o   63.162   2.6596  1806.38  149.161  1806.38  149.161   0.0000   0.0000   63.162   2.6596  ?   ?       ?      ? 
1 1 1   27    5    5 o   33.855   2.3344  516.708   70.176  516.708   70.176   0.0000   0.0000   33.855   2.3344  ?   ?       ?      ? 
1 1 1   27    5    6 o   52.915   2.1585  1284.66   95.846  1304.67  118.335  1246.50  163.424   53.747   2.4795   52.082   3.5338 1.665310 4.316931 
1 1 1   27    5    7 o   20.084   2.1327  170.060   35.628  223.624   65.697  147.744   42.405   22.101   3.3477   18.068   2.6432 4.033751 4.265368 
1 1 1   27    5    8 o   20.783   1.8899  167.236   28.947  250.368   66.763  147.989   32.124   23.410   3.2119   18.156   1.9926 5.253408 3.779759 
1 1 1   27    5    9 o   48.617   1.9194  1059.25   80.678  1128.27  131.566  1017.66  102.134   49.766   2.9773   47.468   2.4232 2.297970 3.838771 
1 1 1   27    5   10 f   14.209   2.1900   94.122   28.598  150.763   41.611   43.419   39.369   18.243   2.5688   10.176   3.5475 8.067218 4.379920 
1 1 1   27    5   11 o   20.004   1.6025  174.836   26.709  196.930   47.900  164.867   32.175   20.845   2.5879   19.164   1.8908 1.680786 3.205081 
1 1 1   27    5   12 o   7.0165   2.0994   2.9511   22.356  -0.8804   34.813   5.6403   29.165   7.1268   3.0606   6.9061   2.8744 0.2206235 4.198720 
1 1 1   27    5   13 o   18.294   1.5446  146.010   23.235  163.936   42.692  138.466   27.696   19.018   2.5281   17.570   1.7753 1.448078 3.089217 
1 1 1   27    5   14 o   31.984   1.6644  463.444   47.055  518.305   67.027  410.132   66.074   33.884   2.2277   30.084   2.4735 3.800402 3.328821 
1 1 1   27    6    0 o   36.645   2.3704  608.248   76.390  608.248   76.390   0.0000   0.0000   36.645   2.3704   36.645   2.3704 -0.000000 0.000000 
1 1 1   27    6    1 o   39.459   1.5704  698.036   54.752  728.268   82.259  673.989   73.364   40.202   2.3043   38.716   2.1341 1.486626 3.140741 
1 1 1   27    6    2 o   20.480   2.2928  198.206   38.714  208.570   48.879  180.760   63.417   21.476   2.5632   19.483   3.8023 1.993599 4.585547 
1 1 1   27    6    3 o   28.035   1.9672  352.756   48.971  352.756   48.971   0.0000   0.0000   28.035   1.9672  ?   ?       ?      ? 
1 1 1   27    6    4 o   7.0234   3.0269  -2.0830   34.281  -2.0830   34.281   0.0000   0.0000   7.0234   3.0269  ?   ?       ?      ? 
1 1 1   27    6    5 o   27.357   1.6778  337.367   40.711  340.000   59.098  334.990   56.161   27.449   2.4247   27.265   2.3198 0.1843758 3.355686 
1 1 1   27    6    6 o   37.833   1.5544  651.544   51.561  713.512   69.973  577.918   76.271   39.873   1.9764   35.794   2.3998 4.079250 3.108836 
1 1 1   27    6    7 o   40.974   1.7496  746.729   62.995  837.940   98.059  682.632   82.202   43.046   2.5655   38.902   2.3797 4.143932 3.499233 
1 1 1   27    6    8 o   53.188   1.9979  1267.82   91.512  1356.87  150.914  1216.03  115.086   54.513   3.1178   51.863   2.4991 2.649410 3.995746 
1 1 1   27    6    9 o   32.552   1.4742  469.075   42.067  523.813   66.143  431.895   54.513   34.100   2.1845   31.004   1.9802 3.096182 2.948375 
1 1 1   27    6   10 o   38.031   1.9720  662.501   53.925  649.083  117.349  666.093   60.715   37.517   3.5226   38.545   1.7739 -1.028095 3.944072 
1 1 1   27    6   11 o   33.576   1.7039  509.744   50.782  523.049   71.603  496.279   72.031   34.027   2.3699   33.125   2.4489 0.9015312 3.407867 
1 1 1   27    6   12 o   15.190   1.7049  109.485   21.515  123.314   28.080   89.824   33.482   16.569   1.9086   13.810   2.8256 2.758766 3.409804 
1 1 1   27    6   13 f   38.525   1.3665  656.871   46.146  730.505   72.543  606.826   59.805   40.286   2.0279   36.764   1.8320 3.522381 2.732910 
1 1 1   27    7    0 o   21.051   2.7999  208.898   49.746  208.898   49.746   0.0000   0.0000   21.051   2.7999   21.051   2.7999 -0.000000 0.000000 
1 1 1   27    7    1 o   38.147   2.3695  666.185   80.212  635.296  112.343  698.307  114.564   37.229   3.3985   39.065   3.3027 -1.836716 4.738935 
1 1 1   27    7    2 o   20.641   2.6814  192.959   49.144  192.959   49.144   0.0000   0.0000   20.641   2.6814  ?   ?       ?      ? 
1 1 1   27    7    3 f   26.929   2.0173  345.645   41.329  363.590   48.242  296.143   80.125   28.473   1.9081   25.384   3.5548 3.089182 4.034565 
1 1 1   27    7    4 o   50.186   2.1157  1163.74   86.929  1194.45  105.288  1097.99  154.074   51.490   2.3029   48.881   3.5498 2.609211 4.231333 
1 1 1   27    7    5 o   57.776   2.2550  1547.01  108.734  1596.14  134.153  1452.93  185.645   59.424   2.5424   56.127   3.7250 3.297482 4.509954 
1 1 1   27    7    6 o   34.488   1.6573  535.052   50.549  604.574   73.338  472.129   69.770   36.637   2.2544   32.338   2.4298 4.298191 3.314511 
1 1 1   27    7    7 o   10.508   2.0986   56.181   15.728   15.466   52.412   60.211   16.488   9.4139   3.8800   11.602   1.6006 -2.187614 4.197122 
1 1 1   27    7    8 o   26.386   1.9549  306.579   39.830  336.705   80.659  296.864   45.805   27.074   3.3552   25.699   2.0073 1.374180 3.909796 
1 1 1   27    7    9 o   38.831   1.3684  674.656   46.493  692.425   72.590  662.297   60.541   39.227   2.0840   38.435   1.7739 0.7921143 2.736784 
1 1 1   27    7   10 o   24.933   2.0279  273.920   36.933  299.581   80.844  267.151   41.519   25.474   3.5740   24.391   1.9171 1.083429 4.055726 
1 1 1   27    7   11 o   20.376   1.5950  175.545   26.455  217.327   50.440  159.689   31.072   21.891   2.5950   18.862   1.8552 3.028854 3.189944 
1 1 1   27    7   12 o   6.5237   1.5135   16.103   9.8383   26.745   17.046   10.788   12.047   7.6604   2.3123   5.3870   1.9535 2.273387 3.027054 
1 1 1   27    7   13 o   44.045   1.5456  857.042   59.393  971.583   95.202  784.057   75.995   46.362   2.3126   41.727   2.0511 4.634430 3.091118 
1 1 1   27    8    0 o   53.455   3.6895  1310.24  173.210  1310.24  173.210   0.0000   0.0000   53.455   3.6895   53.455   3.6895 -0.000000 0.000000 
1 1 1   27    8    1 o   29.883   2.4644  403.195   65.393  403.195   65.393   0.0000   0.0000   29.883   2.4644  ?   ?       ?      ? 
1 1 1   27    8    2 o   41.229   1.6893  766.570   61.834  785.004   88.140  748.704   86.770   41.720   2.3793   40.739   2.3987 0.9812355 3.378588 
1 1 1   27    8    3 o   51.030   1.7136  1178.59   77.404  1234.38  107.093  1117.57  112.005   52.338   2.3044   49.722   2.5369 2.615654 3.427262 
1 1 1   27    8    4 o   46.753   1.8703  991.956   74.923  998.025   94.550  981.715  122.828   47.069   2.2623   46.437   2.9789 0.6318855 3.740538 
1 1 1   27    8    5 o   25.430   1.7454  291.559   39.362  310.827   57.234  274.268   54.220   26.227   2.4577   24.633   2.4789 1.594376 3.490719 
1 1 1   27    8    6 o   25.247   1.5471  294.780   31.215  268.951   57.213  305.727   37.248   24.355   2.6456   26.139   1.6048 -1.784510 3.094266 
1 1 1   27    8    7 o   71.668   2.3056  2318.01  127.682  2433.45  255.110  2279.43  147.484   72.283   3.9747   71.053   2.3376 1.229797 4.611191 
1 1 1   27    8    8 o   55.748   2.0413  1385.36   88.059  1478.48  176.475  1354.49  101.614   56.631   3.5095   54.864   2.0858 1.767338 4.082531 
1 1 1   27    8    9 o   53.091   1.7583  1275.64   82.725  1274.56  120.803  1276.59  113.517   53.038   2.5651   53.145   2.4056 -0.1066551 3.516593 
1 1 1   27    8   10 o   38.300   1.7057  663.061   57.923  712.758   82.918  615.697   80.948   39.718   2.3511   36.881   2.4718 2.836987 3.411394 
1 1 1   27    8   11 o   8.7948   2.2545   29.810   15.316   8.0570   56.684   31.523   15.908   9.3751   3.9611   8.2145   2.1544 1.160567 4.509095 
1 1 1   27    8   12 o   29.168   1.3958  382.403   36.131  391.653   52.119  373.845   50.132   29.504   1.9895   28.831   1.9582 0.6726131 2.791521 
1 1 1   27    9    0 o   25.538   2.3766  299.308   52.819  299.308   52.819   0.0000   0.0000   25.538   2.3766   25.538   2.3766 -0.000000 0.000000 
1 1 1   27    9    1 o   49.939   2.1830  1125.21   90.979  1177.35  159.852  1100.23  110.648   50.559   3.5607   49.318   2.5267 1.240295 4.366099 
1 1 1   27    9    2 f   18.114   2.6598  185.678   39.877   76.190   71.194  235.732   48.137   13.376   4.7613   22.852   2.3723 -9.475593 5.319557 
1 1 1   27    9    3 o   26.887   1.5013  321.006   35.033  345.393   56.660  305.912   44.576   27.671   2.3060   26.104   1.9231 1.566582 3.002699 
1 1 1   27    9    4 o   11.510   2.7157   59.265   32.233   64.318   40.817   50.894   52.540   11.755   3.5847   11.265   4.0805 0.4902363 5.431466 
1 1 1   27    9    5 o   9.1752   1.9822   34.635   14.164   33.172   15.440   42.409   35.592   8.4230   2.0774   9.9275   3.3767 -1.504455 3.964497 
1 1 1   27    9    6 o   30.327   1.5701  416.668   41.014  405.822   66.123  423.451   52.288   29.946   2.4867   30.708   1.9177 -0.7614803 3.140256 
1 1 1   27    9    7 o   46.585   2.0032  998.582   69.297  966.398  143.810  1008.32   79.084   45.773   3.5383   47.397   1.8791 -1.624172 4.006346 
1 1 1   27    9    8 o   9.8685   2.0141   53.125   17.500 -29.7720   55.990   62.101   18.423   7.9675   3.6220   11.770   1.7629 -3.802012 4.028260 
1 1 1   27    9    9 o   50.519   1.7879  1156.48   80.197  1158.23  114.045  1154.77  112.797   50.552   2.5407   50.486   2.5162 0.6565094E-01 3.575793 
1 1 1   27    9   10 o   33.037   1.3654  487.684   39.473  507.384   61.791  474.103   51.305   33.566   2.0732   32.507   1.7774 1.058544 2.730841 
1 1 1   27    9   11 o   80.027   2.4810  2873.71  151.842  3141.25  310.654  2789.73  174.050   81.611   4.2869   78.443   2.4988 3.168152 4.961993 
1 1 1   27   10    0 o   19.078   4.8688  194.425   71.304  194.425   71.304   0.0000   0.0000   19.078   4.8688   19.078   4.8688 -0.000000 0.000000 
1 1 1   27   10    1 o   37.202   1.5463  624.151   49.677  621.077   80.015  626.079   63.368   37.063   2.4314   37.341   1.9112 -0.2780800 3.092605 
1 1 1   27   10    2 o   23.540   1.5058  238.051   28.919  278.736   54.364  221.995   34.152   24.822   2.4665   22.258   1.7280 2.564373 3.011621 
1 1 1   27   10    3 o   24.925   2.2986  290.180   45.891  271.954   84.156  297.892   54.747   24.177   3.9200   25.673   2.4015 -1.495981 4.597176 
1 1 1   27   10    4 o   12.963   2.7035   64.006   31.903  126.108   59.731   39.217   37.737   16.128   4.1476   9.7977   3.4687 6.329938 5.406908 
1 1 1   27   10    5 o   41.479   2.1378  786.074   71.595  784.151  131.876  786.878   85.253   41.201   3.6047   41.757   2.2993 -0.5559082 4.275591 
1 1 1   27   10    6 o   27.217   1.9917  332.971   48.132   0.0000   0.0000  332.971   48.132  ?   ?    27.217   1.9917      ?      ? 
1 1 1   27   10    7 o   36.918   1.7425  610.976   57.119   0.0000   0.0000  610.976   57.119  ?   ?    36.918   1.7425      ?      ? 
1 1 1   27   10    8 o   10.477   2.1990   51.617   23.243   26.081   35.733   70.346   30.602   8.7666   3.3286   12.187   2.8746 -3.420289 4.398047 
1 1 1   27   10    9 o   21.089   1.6743  200.926   30.342  200.151   38.348  202.225   49.619   21.084   2.0484   21.094   2.6491 -0.1035309E-01 3.348625 
1 1 1   27   11    0 o   9.9546   3.2810   62.232   32.411   46.010   41.649   87.140   51.609   8.3064   4.3283   11.603   4.9321 -0.000000 0.000000 
1 1 1   27   11    1 o   16.070   2.7684  123.334   37.579  126.971   64.955  121.505   46.073   16.154   4.4064   15.987   3.3526 0.1663599 5.536860 
1 1 1   27   11    2 o   7.2844   2.2006  -4.1897   25.988   15.581   37.356 -22.7332   36.178   8.2495   3.3214   6.3193   2.8877 1.930284 4.401213 
1 1 1   27   11    3 o   49.308   1.6827  1101.71   73.212  1251.43  104.164  955.543  102.923   52.682   2.2268   45.934   2.5234 6.747593 3.365443 
1 1 1   27   11    4 o   33.906   1.7153  520.780   51.485  508.154   75.249  531.892   70.596   33.492   2.5303   34.321   2.3165 -0.8288689 3.430571 
1 1 1   27   11    5 o   43.703   1.7260  864.850   66.863  855.032   97.131  873.692   92.180   43.441   2.5181   43.966   2.3612 -0.5249214 3.452003 
1 1 1   27   11    6 o   36.580   1.7275  599.942   56.112   0.0000   0.0000  599.942   56.112  ?   ?    36.580   1.7275      ?      ? 
1 1 1   27   11    7 o   85.597   2.5933  3326.42  197.103   0.0000   0.0000  3326.42  197.103  ?   ?    85.597   2.5933      ?      ? 
1 1 1   27   11    8 o   32.109   2.2472  476.816   58.237  464.618  106.582  482.008   69.535   31.586   3.8002   32.633   2.3998 -1.046795 4.494494 
1 1 1   27   12    0 o   8.7472   2.9129   46.602   32.104   81.606   41.700  -4.3347   50.304   11.557   4.3460   5.9370   3.8795 -0.000000 0.000000 
1 1 1   27   12    1 o   86.333   1.8726  3389.35  143.380  3248.05  204.565  3525.80  201.020   84.504   2.7263   88.162   2.5679 -3.658028 3.745190 
1 1 1   27   12    2 o   26.658   2.0639  313.638   42.141  346.305   86.421  303.447   48.268   27.361   3.5571   25.956   2.0943 1.405655 4.127844 
1 1 1   27   12    3 o   17.831   2.2953  152.076   34.585  224.992   50.099   85.693   47.802   22.274   2.5330   13.388   3.8286 8.886623 4.590643 
1 1 1   27   12    4 o   49.512   1.6905  1103.61   73.661  1151.06  112.858  1068.40   97.227   50.382   2.5227   48.643   2.2510 1.738731 3.381016 
1 1 1   27   12    5 o   53.455   1.8132  1295.84   85.996  1321.06  124.527  1272.86  118.900   53.935   2.6002   52.974   2.5277 0.9604034 3.626369 
1 1 1   28    0    0 o   47.983   3.0345  1041.33  128.102  1041.33  128.102   0.0000   0.0000   47.983   3.0345   47.983   3.0345 -0.000000 0.000000 
1 1 1   28    0    1 o   30.650   2.2285  426.702   59.912  426.702   59.912   0.0000   0.0000   30.650   2.2285   30.650   2.2285 -0.000000 0.000000 
1 1 1   28    0    2 o   21.399   2.5731  213.866   47.022  213.866   47.022   0.0000   0.0000   21.399   2.5731   21.399   2.5731 -0.000000 0.000000 
1 1 1   28    0    3 o   6.3987   3.9321   15.698   43.226   15.698   43.226   0.0000   0.0000   6.3987   3.9321   6.3987   3.9321 -0.000000 0.000000 
1 1 1   28    0    4 o   31.961   3.3258  475.482   92.045  475.482   92.045   0.0000   0.0000   31.961   3.3258   31.961   3.3258 -0.000000 0.000000 
1 1 1   28    0    5 o   35.301   3.3605  577.485  103.142  577.485  103.142   0.0000   0.0000   35.301   3.3605   35.301   3.3605 -0.000000 0.000000 
1 1 1   28    0    6 o   47.735   2.3951  1028.20  100.938  1028.20  100.938   0.0000   0.0000   47.735   2.3951   47.735   2.3951 -0.000000 0.000000 
1 1 1   28    0    7 o   26.514   2.3908  322.329   55.233  322.329   55.233   0.0000   0.0000   26.514   2.3908   26.514   2.3908 -0.000000 0.000000 
1 1 1   28    0    8 o   21.422   2.0011  210.263   37.300  210.263   37.300   0.0000   0.0000   21.422   2.0011   21.422   2.0011 -0.000000 0.000000 
1 1 1   28    0    9 f   12.835   2.3100   80.389   23.791   80.389   23.791   0.0000   0.0000   12.835   2.3100   12.835   2.3100 -0.000000 0.000000 
1 1 1   28    0   10 o   35.891   2.3100  584.032   72.918  584.032   72.918   0.0000   0.0000   35.891   2.3100   35.891   2.3100 -0.000000 0.000000 
1 1 1   28    1    0 o   22.085   2.5547  227.105   48.354  227.105   48.354   0.0000   0.0000   22.085   2.5547   22.085   2.5547 -0.000000 0.000000 
1 1 1   28    1    1 o   22.075   1.7192  220.334   33.664  232.675   47.731  208.119   47.486   22.701   2.3680   21.450   2.4932 1.250717 3.438491 
1 1 1   28    1    2 o   21.750   1.7638  216.131   33.461  263.319   47.496  169.636   47.147   24.174   2.2127   19.326   2.7475 4.847942 3.527699 
1 1 1   28    1    3 f   31.344   1.9219  433.901   51.128  406.651   62.770  487.623   88.134   30.009   2.3557   32.680   3.0373 -2.670706 3.843710 
1 1 1   28    1    4 o   24.366   3.3240  272.639   71.916  272.639   71.916   0.0000   0.0000   24.366   3.3240  ?   ?       ?      ? 
1 1 1   28    1    5 o   10.231   2.2907   45.456   27.627 -15.0389   46.908   77.583   34.184   7.6747   3.4160   12.787   3.0529 -5.112572 4.581388 
1 1 1   28    1    6 f   29.527   1.9608  381.679   48.707  442.294   86.064  353.116   59.079   31.097   3.1169   27.957   2.3799 3.139870 3.921568 
1 1 1   28    1    7 o   39.169   1.6348  693.932   56.639  766.070   80.327  622.610   79.872   41.230   2.1941   37.109   2.4240 4.121040 3.269566 
1 1 1   28    1    8 o   51.370   1.7236  1193.71   78.619  1200.84  111.572  1186.68  110.799   51.522   2.4388   51.219   2.4363 0.3035393 3.447181 
1 1 1   28    1    9 o   15.068   1.8268  108.074   21.288   97.213   39.319  112.578   25.320   14.297   3.1794   15.840   1.8002 -1.542538 3.653691 
1 1 1   28    1   10 o   9.3653   2.0044   36.652   16.740   51.344   31.582   30.912   19.741   10.505   3.1420   8.2251   2.4896 2.280291 4.008806 
1 1 1   28    2    0 o   31.761   1.9903  455.779   55.625  455.779   55.625   0.0000   0.0000   31.761   1.9903   31.761   1.9903 -0.000000 0.000000 
1 1 1   28    2    1 o   10.461   1.5315   51.258   13.760   44.379   19.560   57.997   19.361   9.7285   2.3005   11.194   2.0223 -1.465160 3.063000 
1 1 1   28    2    2 o   30.379   2.1468  475.884   46.785  529.859   54.443  323.465   91.488   34.379   1.7835   26.380   3.9057 7.998653 4.293674 
1 1 1   28    2    3 o   53.302   2.1881  1314.04   96.837  1344.52  118.617  1253.13  167.683   54.526   2.4499   52.077   3.6262 2.448799 4.376277 
1 1 1   28    2    4 o   36.407   2.8692  663.567   78.298  309.604  109.405  1035.22  112.106   25.042   5.0935   47.771   2.6429 -22.72858 5.738378 
1 1 1   28    2    5 o   53.957   2.1006  1299.76   95.868  1421.59  165.559  1238.30  117.589   55.621   3.3522   52.292   2.5325 3.328423 4.201250 
1 1 1   28    2    6 o   8.8050   2.3946   10.059   25.832   55.236   47.357  -9.0761   30.821   11.309   3.8938   6.3006   2.7884 5.008840 4.789224 
1 1 1   28    2    7 o   26.226   1.6465  310.546   38.321  311.347   55.190  309.800   53.249   26.252   2.3677   26.201   2.2888 0.5045509E-01 3.293081 
1 1 1   28    2    8 f   22.396   1.5356  227.885   29.709  234.534   38.192  217.694   47.279   22.855   1.8820   21.937   2.4272 0.9173546 3.071295 
1 1 1   28    2    9 o   7.3715   2.2542  -0.6170   25.375   1.5727   30.489  -5.5519   45.771   6.8046   2.8916   7.9384   3.4590 -1.133731 4.508459 
1 1 1   28    2   10 o   16.117   1.9567  134.273   24.689   82.480   40.941  163.873   30.951   13.130   3.4622   19.105   1.8245 -5.975105 3.913495 
1 1 1   28    3    0 o   64.075   2.6688  1852.16  151.240  1852.16  151.240   0.0000   0.0000   64.075   2.6688   64.075   2.6688 -0.000000 0.000000 
1 1 1   28    3    1 o   60.326   2.2436  1658.68  112.367  1645.20  136.491  1687.02  197.943   60.270   2.5504   60.382   3.6919 -0.1118050 4.487172 
1 1 1   28    3    2 o   53.816   2.1800  1327.30   97.811  1334.49  119.680  1312.83  169.734   54.308   2.4818   53.325   3.5847 0.9836388 4.360018 
1 1 1   28    3    3 o   10.327   3.3373   47.940   34.878   47.940   34.878   0.0000   0.0000   10.327   3.3373  ?   ?       ?      ? 
1 1 1   28    3    4 o   53.088   2.1044  1279.27   92.543  1304.15  163.867  1267.62  112.138   53.210   3.4683   52.967   2.3843 0.2433090 4.208797 
1 1 1   28    3    5 o   13.213   2.2756   65.102   21.081  116.944   52.748   55.247   22.998   15.580   3.8380   10.846   2.4462 4.733718 4.551283 
1 1 1   28    3    6 o   51.264   1.7323  1190.16   78.664  1285.69  111.411  1095.19  111.085   53.355   2.3516   49.173   2.5442 4.182190 3.464543 
1 1 1   28    3    7 o   20.858   1.6489  198.465   30.216  219.961   41.515  174.252   44.061   22.103   2.1153   19.614   2.5299 2.488981 3.297773 
1 1 1   28    3    8 o   22.405   1.5380  224.695   30.026  218.234   38.651  234.528   47.683   22.031   1.9757   22.779   2.3575 -0.7472019 3.075933 
1 1 1   28    3    9 o   30.034   1.9734  421.585   45.779  433.721   53.483  388.328   88.538   31.061   1.9392   29.007   3.4375 2.053709 3.946712 
1 1 1   28    3   10 o   48.872   1.9976  1096.98   84.187  1124.82  107.876  1053.61  134.642   49.835   2.4378   47.908   3.1651 1.926437 3.995106 
1 1 1   28    4    0 o   17.384   4.7749  164.685   63.733  164.685   63.733   0.0000   0.0000   17.384   4.7749   17.384   4.7749 -0.000000 0.000000 
1 1 1   28    4    1 o   32.791   2.0569  498.200   55.676  513.838   67.992  466.375   96.996   33.750   2.2688   31.832   3.4317 1.918644 4.113892 
1 1 1   28    4    2 o   17.469   2.7943  138.792   43.345  138.792   43.345   0.0000   0.0000   17.469   2.7943  ?   ?       ?      ? 
1 1 1   28    4    3 o   46.829   1.6954  991.324   70.476  971.589  100.202  1010.64   99.144   46.355   2.4344   47.303   2.3604 -0.9481239 3.390891 
1 1 1   28    4    4 o   56.401   2.2237  1463.61  104.525  1431.39  180.936  1479.75  128.055   55.632   3.6628   57.169   2.5226 -1.536842 4.447423 
1 1 1   28    4    5 o   24.418   1.9409  261.767   35.484  288.430   75.218  254.134   40.244   25.045   3.3823   23.791   1.9051 1.254623 3.881890 
1 1 1   28    4    6 o   44.126   1.6745  879.697   65.592  881.382   93.858  878.088   91.703   44.159   2.3937   44.093   2.3422 0.6594849E-01 3.348999 
1 1 1   28    4    7 o   34.050   2.0405  526.121   57.026  534.956  102.624  522.174   68.590   34.087   3.3906   34.014   2.2710 0.7307816E-01 4.080941 
1 1 1   28    4    8 o   8.9844   2.5134   22.677   28.801   24.285   35.762   19.710   48.585   8.6497   3.3190   9.3192   3.7753 -0.6695328 5.026783 
1 1 1   28    4    9 o   39.950   1.8042  721.455   63.505  703.138   84.262  745.538   96.620   39.412   2.4078   40.488   2.6876 -1.075417 3.608369 
1 1 1   28    5    0 o   62.225   3.8642  1778.05  211.620  1778.05  211.620   0.0000   0.0000   62.225   3.8642   62.225   3.8642 -0.000000 0.000000 
1 1 1   28    5    1 o   32.657   2.3873  490.321   69.182  512.569   98.249  468.440   97.433   33.413   3.3115   31.901   3.4396 1.512161 4.774638 
1 1 1   28    5    2 o   34.555   1.9222  548.065   52.837  555.760   62.496  528.781   98.933   35.162   2.0017   33.947   3.2821 1.214973 3.844312 
1 1 1   28    5    3 o   18.565   1.6071  165.890   22.289  176.421   25.884  135.682   43.838   19.868   1.4672   17.263   2.8598 2.604406 3.214264 
1 1 1   28    5    4 o   24.871   1.6429  286.322   35.322  338.421   48.136  225.540   51.992   27.442   1.9754   22.300   2.6257 5.142277 3.285863 
1 1 1   28    5    5 o   11.208   1.7012   62.567   17.900   18.516   26.511   99.479   24.268   7.5261   2.8648   14.890   1.8355 -7.363699 3.402392 
1 1 1   28    5    6 o   10.784   1.7792   59.837   15.585   67.556   18.031   37.031   30.992   12.281   1.6534   9.2874   3.1509 2.994116 3.558388 
1 1 1   28    5    7 o   57.023   1.8018  1481.06   90.783  1614.48  126.788  1340.69  130.046   59.742   2.3901   54.304   2.6970 5.438072 3.603649 
1 1 1   28    5    8 o   45.840   2.4697  973.995  100.188  921.208  144.908  1022.34  138.673   44.556   3.6627   47.123   3.3141 -2.566868 4.939498 
1 1 1   28    6    0 o   5.6083   3.4655   10.945   34.007   10.945   34.007   0.0000   0.0000   5.6083   3.4655   5.6083   3.4655 -0.000000 0.000000 
1 1 1   28    6    1 o   11.247   2.8153   47.611   37.535   81.304   52.140   11.368   54.078   13.155   4.0586   9.3394   3.9028 3.815594 5.630626 
1 1 1   28    6    2 o   23.260   2.1296  233.833   42.020  292.640   73.708  205.520   51.144   25.249   3.2877   21.272   2.7077 3.976765 4.259218 
1 1 1   28    6    3 o   34.124   2.0793  531.314   58.805  530.334  103.475  531.781   71.468   33.936   3.4339   34.312   2.3457 -0.3763580 4.158657 
1 1 1   28    6    4 o   27.705   2.0903  348.534   48.296  355.493   84.442  345.151   58.876   27.781   3.4231   27.629   2.3999 0.1523972 4.180536 
1 1 1   28    6    5 o   24.848   2.0388  263.870   42.452  336.223   76.745  231.970   50.958   27.074   3.1924   22.622   2.5368 4.451653 4.077574 
1 1 1   28    6    6 o   41.609   1.6780  782.093   61.930  833.800   89.102  733.770   86.138   42.949   2.3364   40.268   2.4091 2.681171 3.355938 
1 1 1   28    6    7 o   19.501   2.4856  186.157   39.561  204.182   49.586  154.591   65.619   21.199   2.6343   17.804   4.2160 3.395235 4.971295 
1 1 1   28    7    0 o   12.844   5.3665  106.612   61.276  106.612   61.276   0.0000   0.0000   12.844   5.3665   12.844   5.3665 -0.000000 0.000000 
1 1 1   28    7    1 f   52.059   1.7291  1226.09   79.836  1220.51  110.178  1232.25  115.846   51.957   2.3882   52.161   2.5012 -0.2036400 3.458256 
1 1 1   28    7    2 o   33.138   2.1441  511.822   58.315  474.822  102.333  529.615   70.964   32.038   3.5972   34.238   2.3343 -2.199211 4.288178 
1 1 1   28    7    3 o   24.378   2.2379  274.425   45.016  266.934   79.251  277.993   54.697   23.983   3.7215   24.774   2.4865 -0.7906914 4.475727 
1 1 1   28    7    4 o   13.953   2.0644   87.661   25.577   0.0000   0.0000   87.661   25.577  ?   ?    13.953   2.0644      ?      ? 
1 1 1   28    7    5 o   35.603   2.3584  573.240   74.558   0.0000   0.0000  573.240   74.558  ?   ?    35.603   2.3584      ?      ? 
1 1 1   28    7    6 o   35.415   1.6900  567.405   53.134  578.965   76.010  556.358   74.305   35.767   2.3933   35.064   2.3866 0.7033730 3.379912 
1 1 1   28    8    0 o   7.3594   4.4578   24.892   53.811   24.892   53.811   0.0000   0.0000   7.3594   4.4578   7.3594   4.4578 -0.000000 0.000000 
1 1 1   28    8    1 o   48.420   1.7597  1062.42   75.656  1065.96  107.171  1058.90  106.818   48.500   2.4886   48.340   2.4886 0.1609192 3.519389 
1 1 1   28    8    2 o   44.698   1.6581  903.574   65.593  905.872   89.323  900.884   96.633   44.794   2.2458   44.603   2.4399 0.1903152 3.316113 
1 1 1   28    8    3 o   23.305   1.3191  244.329   27.171  274.058   38.751  215.582   38.107   24.716   1.7657   21.895   1.9601 2.821260 2.638157 
1 1 1   28    8    4 o   18.320   2.8150  153.000   45.791   0.0000   0.0000  153.000   45.791  ?   ?    18.320   2.8150      ?      ? 
#END OF REFLECTIONS
